| Year |
Citation |
Score |
| 2023 |
Chrysina M, Drosou M, Castillo RG, Reus M, Neese F, Krewald V, Pantazis DA, DeBeer S. Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy. Journal of the American Chemical Society. PMID 37970825 DOI: 10.1021/jacs.3c06046 |
0.706 |
|
| 2023 |
Hou K, Börgel J, Jiang HZH, SantaLucia DJ, Kwon H, Zhuang H, Chakarawet K, Rohde RC, Taylor JW, Dun C, Paley MV, Turkiewicz AB, Park JG, Mao H, Zhu Z, ... ... Neese F, et al. Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal-organic framework. Science (New York, N.Y.). 382: 547-553. PMID 37917685 DOI: 10.1126/science.add7417 |
0.686 |
|
| 2023 |
Bhattacharjee S, Neese F, Pantazis DA. Triplet states in the reaction center of Photosystem II. Chemical Science. 14: 9503-9516. PMID 37712047 DOI: 10.1039/d3sc02985a |
0.592 |
|
| 2023 |
Shafei R, Hamano A, Gourlaouen C, Maganas D, Takano K, Daniel C, Neese F. Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes. The Journal of Chemical Physics. 159. PMID 37606333 DOI: 10.1063/5.0153742 |
0.545 |
|
| 2023 |
Hall KR, Joseph C, Ayuso-Fernández I, Tamhankar A, Rieder L, Skaali R, Golten O, Neese F, Røhr ÅK, Jannuzzi SAV, DeBeer S, Eijsink VGH, Sørlie M. A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases. Journal of the American Chemical Society. PMID 37584157 DOI: 10.1021/jacs.3c05342 |
0.522 |
|
| 2023 |
Pang Y, Nöthling N, Leutzsch M, Kang L, Bill E, van Gastel M, Reijerse E, Goddard R, Wagner L, SantaLucia D, DeBeer S, Neese F, Cornella J. Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response. Science (New York, N.Y.). eadg2833. PMID 37200451 DOI: 10.1126/science.adg2833 |
0.557 |
|
| 2023 |
Drosou M, Comas-Vilà G, Neese F, Salvador P, Pantazis DA. Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society. PMID 37137865 DOI: 10.1021/jacs.3c00489 |
0.561 |
|
| 2023 |
Izsák R, Ivanov AV, Blunt NS, Holzmann N, Neese F. Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation. PMID 37022051 DOI: 10.1021/acs.jctc.3c00122 |
0.717 |
|
| 2022 |
Franz M, Neese F, Richert S. Calculation of exchange couplings in the electronically excited state of molecular three-spin systems. Chemical Science. 13: 12358-12366. PMID 36382276 DOI: 10.1039/d2sc04701b |
0.301 |
|
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Neese F, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.655 |
|
| 2022 |
Moseley DH, Liu Z, Bone AN, Stavretis SE, Singh SK, Atanasov M, Lu Z, Ozerov M, Thirunavukkuarasu K, Cheng Y, Daemen LL, Lubert-Perquel D, Smirnov D, Neese F, Ramirez-Cuesta AJ, et al. Comprehensive Studies of Magnetic Transitions and Spin-Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh)I. Inorganic Chemistry. PMID 36264658 DOI: 10.1021/acs.inorgchem.2c02604 |
0.652 |
|
| 2022 |
Tarrago M, Ye S, Neese F. Electronic structure analysis of electrochemical CO reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligands. Chemical Science. 13: 10029-10047. PMID 36128248 DOI: 10.1039/d2sc01863b |
0.656 |
|
| 2022 |
Izsák R, Riplinger C, Blunt NS, de Souza B, Holzmann N, Crawford O, Camps J, Neese F, Schopf P. Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of Computational Chemistry. PMID 35789492 DOI: 10.1002/jcc.26958 |
0.668 |
|
| 2022 |
Bhattacharjee S, Isegawa M, Garcia-Ratés M, Neese F, Pantazis DA. Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches. Journal of Chemical Theory and Computation. 18: 1619-1632. PMID 35191695 DOI: 10.1021/acs.jctc.1c01267 |
0.806 |
|
| 2022 |
Chatterjee S, Harden I, Bistoni G, Castillo RG, Chabbra S, van Gastel M, Schnegg A, Bill E, Birrell JA, Morandi B, Neese F, DeBeer S. A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N-O Reagent as the "Amino" Source and "Oxidant". Journal of the American Chemical Society. PMID 35119853 DOI: 10.1021/jacs.1c11083 |
0.578 |
|
| 2021 |
Cramer HH, Ye S, Neese F, Werlé C, Leitner W. Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level-How to Control the Catalytic Network? Jacs Au. 1: 2058-2069. PMID 34849511 DOI: 10.1021/jacsau.1c00350 |
0.607 |
|
| 2021 |
Spiller N, Bjornsson R, DeBeer S, Neese F. Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation. Inorganic Chemistry. 60: 18031-18047. PMID 34767349 DOI: 10.1021/acs.inorgchem.1c02649 |
0.573 |
|
| 2021 |
Altun A, Ghosh S, Riplinger C, Neese F, Bistoni G. Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry. A. PMID 34730360 DOI: 10.1021/acs.jpca.1c09106 |
0.515 |
|
| 2021 |
Helmich-Paris B, de Souza B, Neese F, Izsák R. An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics. 155: 104109. PMID 34525816 DOI: 10.1063/5.0058766 |
0.69 |
|
| 2021 |
Sharma B, Tran VA, Pongratz T, Galazzo L, Zhurko I, Bordignon E, Kast SM, Neese F, Marx D. A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation. PMID 34516119 DOI: 10.1021/acs.jctc.1c00582 |
0.331 |
|
| 2021 |
Berraud-Pache R, Santamaría-Aranda E, de Souza B, Bistoni G, Neese F, Sampedro D, Izsák R. Redesigning donor-acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science. 12: 2916-2924. PMID 34164058 DOI: 10.1039/d0sc06575g |
0.685 |
|
| 2021 |
Sirohiwal A, Neese F, Pantazis DA. Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes. Chemical Science. 12: 4463-4476. PMID 34163712 DOI: 10.1039/d0sc06616h |
0.804 |
|
| 2021 |
Ghosh S, Neese F, Izsák R, Bistoni G. Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of Chemical Theory and Computation. PMID 34037397 DOI: 10.1021/acs.jctc.1c00005 |
0.75 |
|
| 2021 |
Stoychev GL, Auer AA, Gauss J, Neese F. DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics. 154: 164110. PMID 33940835 DOI: 10.1063/5.0047125 |
0.52 |
|
| 2021 |
Schulz CE, van Gastel M, Pantazis DA, Neese F. Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry. 60: 7399-7412. PMID 33939922 DOI: 10.1021/acs.inorgchem.1c00640 |
0.616 |
|
| 2021 |
Schulz CE, Castillo RG, Pantazis DA, DeBeer S, Neese F. Structure-Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society. PMID 33884874 DOI: 10.1021/jacs.1c01180 |
0.702 |
|
| 2021 |
Tarrago M, Römelt C, Nehrkorn J, Schnegg A, Neese F, Bill E, Ye S. Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin. Inorganic Chemistry. PMID 33739093 DOI: 10.1021/acs.inorgchem.1c00031 |
0.651 |
|
| 2021 |
Sirohiwal A, Neese F, Pantazis DA. How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation. PMID 33566610 DOI: 10.1021/acs.jctc.0c01152 |
0.823 |
|
| 2021 |
Daniel C, González L, Neese F. Quantum Theory: The Challenge of Transition Metal Complexes. Physical Chemistry Chemical Physics : Pccp. PMID 33475117 DOI: 10.1039/d0cp90278k |
0.436 |
|
| 2020 |
Datta D, Saitow M, Sandhöfer B, Neese F. Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics. 153: 204101. PMID 33261496 DOI: 10.1063/5.0022215 |
0.768 |
|
| 2020 |
Sirohiwal A, Neese F, Pantazis DA. Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society. PMID 33034453 DOI: 10.1021/jacs.0c08526 |
0.807 |
|
| 2020 |
Sirohiwal A, Berraud-Pache R, Neese F, Izsák R, Pantazis DA. Accurate Computation of the Absorption Spectrum of Chlorophyll with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry. B. PMID 32930590 DOI: 10.1021/Acs.Jpcb.0C05761 |
0.824 |
|
| 2020 |
Altun A, Neese F, Bistoni G. Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation. PMID 32897712 DOI: 10.1021/Acs.Jctc.0C00344 |
0.385 |
|
| 2020 |
Sanakis Y, Krzystek J, Maganas D, Grigoropoulos A, Ferentinos E, Kostakis MG, Petroulea V, Pissas M, Thirunavukkuarasu K, Wernsdorfer W, Neese F, Kyritsis P. Magnetic Properties and Electronic Structure of the = 2 Complex [Mn{(OPPh)N}] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry. 59: 13281-13294. PMID 32897702 DOI: 10.1021/Acs.Inorgchem.0C01636 |
0.385 |
|
| 2020 |
Kumar A, Neese F, Valeev EF. Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms. The Journal of Chemical Physics. 153: 094105. PMID 32891102 DOI: 10.1063/5.0012753 |
0.384 |
|
| 2020 |
Lazorski MS, Schapiro I, Gaddie RS, Lehnig AP, Atanasov M, Neese F, Steiner UE, Elliott CM. Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies. Chemical Science. 11: 5511-5525. PMID 32874494 DOI: 10.1039/D0Sc00830C |
0.65 |
|
| 2020 |
Hillenbrand J, van Gastel M, Bill E, Neese F, Fürstner A. Isolation of a Homoleptic Non-Oxo Mo(V) Alkoxide Complex: Synthesis, Structure and Electronic Properties of Penta-tert-Butoxymolybdenum. Journal of the American Chemical Society. PMID 32847348 DOI: 10.1021/Jacs.0C07073 |
0.376 |
|
| 2020 |
Tran VA, Neese F. Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. The Journal of Chemical Physics. 153: 054105. PMID 32770923 DOI: 10.1063/5.0013799 |
0.408 |
|
| 2020 |
Neese F, Wennmohs F, Becker U, Riplinger C. The ORCA quantum chemistry program package. The Journal of Chemical Physics. 152: 224108. PMID 32534543 DOI: 10.1063/5.0004608 |
0.336 |
|
| 2020 |
Kollmar C, Sivalingam K, Neese F. An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory. The Journal of Chemical Physics. 152: 214110. PMID 32505163 DOI: 10.1063/5.0010019 |
0.349 |
|
| 2020 |
Rolfes JD, Neese F, Pantazis DA. All-electron scalar relativistic basis sets for the elements Rb-Xe. Journal of Computational Chemistry. PMID 32484577 DOI: 10.1002/Jcc.26355 |
0.591 |
|
| 2020 |
Gottschalk HC, Poblotzki A, Fatima M, Obenchain DA, Pérez C, Antony J, Auer AA, Baptista L, Benoit DM, Bistoni G, Bohle F, Dahmani R, Firaha D, Grimme S, Hansen A, ... ... Neese F, et al. The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics. 152: 164303. PMID 32357787 DOI: 10.1063/5.0004465 |
0.393 |
|
| 2020 |
Maganas D, Kowalska JK, Van Stappen C, DeBeer S, Neese F. Mechanism of L-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V/V complexes. The Journal of Chemical Physics. 152: 114107. PMID 32199419 DOI: 10.1063/1.5129029 |
0.736 |
|
| 2020 |
Flöser BM, Guo Y, Riplinger C, Tuczek F, Neese F. Detailed Pair Natural Orbital-based Coupled Cluster Studies of Spin Crossover Energetics. Journal of Chemical Theory and Computation. PMID 32196337 DOI: 10.1021/Acs.Jctc.9B01109 |
0.595 |
|
| 2020 |
Ghosh S, Das S, De CK, Yepes D, Neese F, Bistoni G, Leutzsch M, List B. Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels-Alder Reactions of Cyclohexadienones with Cyclopentadiene. Angewandte Chemie (International Ed. in English). PMID 32159921 DOI: 10.1002/Anie.202000307 |
0.395 |
|
| 2020 |
Yepes D, Neese F, List B, Bistoni G. Unveiling the delicate Balance of Steric and Dispersion Interactions in Organocatalysis using High-Level Computational Methods. Journal of the American Chemical Society. PMID 31984734 DOI: 10.1021/Jacs.9B13725 |
0.438 |
|
| 2020 |
Lang L, Atanasov M, Neese F. Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory. The Journal of Physical Chemistry. A. PMID 31977214 DOI: 10.1021/Acs.Jpca.9B11227 |
0.403 |
|
| 2020 |
Guo Y, Riplinger C, Liakos DG, Becker U, Saitow M, Neese F. Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T/T)]. The Journal of Chemical Physics. 152: 024116. PMID 31941297 DOI: 10.1063/1.5127550 |
0.317 |
|
| 2020 |
Fürstner A, List B, Ritter T, Schüth F, Neese F. Walter Thiel (1949-2019). Angewandte Chemie (International Ed. in English). PMID 31917510 DOI: 10.1002/Anie.201915463 |
0.356 |
|
| 2020 |
Lang L, Sivalingam K, Neese F. The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory. The Journal of Chemical Physics. 152: 014109. PMID 31914736 DOI: 10.1063/1.5133746 |
0.404 |
|
| 2020 |
Rolfes JD, van Gastel M, Neese F. Where Is the Fluoro Wall?: A Quantum Chemical Investigation. Inorganic Chemistry. PMID 31909608 DOI: 10.1021/Acs.Inorgchem.9B03474 |
0.359 |
|
| 2020 |
Auer AA, Tran VA, Sharma B, Stoychev GL, Marx D, Neese F. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics Molecular Physics. 118: e1797916. DOI: 10.1080/00268976.2020.1797916 |
0.378 |
|
| 2020 |
Shirazi RG, Pantazis DA, Neese F. Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes Molecular Physics. 118: e1764644. DOI: 10.1080/00268976.2020.1764644 |
0.384 |
|
| 2020 |
Spiller N, Chilkuri VG, DeBeer S, Neese F. Sulfur vs. Selenium as Bridging Ligand in Di-Iron Complexes: A Theoretical Analysis European Journal of Inorganic Chemistry. 2020: 1525-1538. DOI: 10.1002/Ejic.202000033 |
0.568 |
|
| 2020 |
Ghosh S, Das S, De CK, Yepes D, Neese F, Bistoni G, Leutzsch M, List B. Starke und sterisch begrenzte Säuren kontrollieren fünf stereogene Zentren in der katalytischen asymmetrischen Diels‐Alder‐Reaktion von Cyclohexadienonen mit Cyclopentadien Angewandte Chemie. 132: 12446-12450. DOI: 10.1002/Ange.202000307 |
0.354 |
|
| 2019 |
Garcia-Ratés M, Neese F. Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme. Journal of Computational Chemistry. PMID 31889331 DOI: 10.1002/Jcc.26139 |
0.324 |
|
| 2019 |
Jung J, Loeffler S, Langmann J, Heinemann FW, Bill E, Bistoni G, Scherer W, Atanasov M, Meyer K, Neese F. Dispersion Forces Drive the Formation of Uranium-Alkane Adducts. Journal of the American Chemical Society. PMID 31884789 DOI: 10.1021/Jacs.9B10620 |
0.358 |
|
| 2019 |
Liakos DG, Guo Y, Neese F. Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems. The Journal of Physical Chemistry. A. PMID 31841627 DOI: 10.1021/Acs.Jpca.9B05734 |
0.389 |
|
| 2019 |
Schulz AC, Frielingsdorf S, Pommerening P, Lauterbach L, Bistoni G, Neese F, Oestreich M, Lenz O. Formyltetrahydrofolate decarbonylase synthesizes the active site CO ligand of O-tolerant [NiFe] hydrogenase. Journal of the American Chemical Society. PMID 31830412 DOI: 10.1021/Jacs.9B11506 |
0.346 |
|
| 2019 |
Berraud-Pache R, Neese F, Bistoni G, Izsák R. Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of Chemical Theory and Computation. PMID 31765141 DOI: 10.1021/Acs.Jctc.9B00559 |
0.73 |
|
| 2019 |
DeRosha DE, Chilkuri VG, Van Stappen C, Bill E, Mercado BQ, DeBeer S, Neese F, Holland PL. Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity. Nature Chemistry. PMID 31611632 DOI: 10.1038/S41557-019-0341-7 |
0.593 |
|
| 2019 |
Keilwerth M, Hohenberger J, Heinemann FW, Sutter J, Scheurer A, Fang H, Bill E, Neese F, Ye S, Meyer K. A Series of Iron Nitrosyl Complexes {Fe-NO}6-9 and a Fleeting {Fe-NO}10 Intermediate en route to a Metalacyclic Iron Nitrosoalkane. Journal of the American Chemical Society. PMID 31566964 DOI: 10.1021/Jacs.9B08053 |
0.808 |
|
| 2019 |
Altun A, Neese F, Bistoni G. HFLD: A Non-empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation. PMID 31538779 DOI: 10.1021/Acs.Jctc.9B00425 |
0.37 |
|
| 2019 |
Ye S, Neese F, Chang HC, Lee WZ, Bill E, Lin YH, Werlé C. Conversion of a Fleeting Open-Shell Iron-Nitride to an Iron-Nitrosyl. Angewandte Chemie (International Ed. in English). PMID 31532866 DOI: 10.1002/Anie.201908689 |
0.671 |
|
| 2019 |
Krewald V, Neese F, Pantazis DA. Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II. Journal of Inorganic Biochemistry. 199: 110797. PMID 31404888 DOI: 10.1016/J.Jinorgbio.2019.110797 |
0.639 |
|
| 2019 |
Chrysina M, Heyno E, Kutin Y, Reus M, Nilsson H, Nowaczyk MM, DeBeer S, Neese F, Messinger J, Lubitz W, Cox N. Five-coordinate Mn intermediate in the activation of nature's water splitting cofactor. Proceedings of the National Academy of Sciences of the United States of America. PMID 31391299 DOI: 10.1073/Pnas.1817526116 |
0.58 |
|
| 2019 |
Berraud-Pache R, Neese F, Bistoni G, Izsak R. Computational Design of Near-Infrared Fluorescent Organic Dyes Using An Accurate New Wavefunction Approach. The Journal of Physical Chemistry Letters. PMID 31386375 DOI: 10.1021/Acs.Jpclett.9B02240 |
0.692 |
|
| 2019 |
Chilkuri VG, DeBeer S, Neese F. Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron-Sulfur Dimers. Inorganic Chemistry. PMID 31247844 DOI: 10.1021/Acs.Inorgchem.9B00974 |
0.618 |
|
| 2019 |
Dittmer A, Izsák R, Neese F, Maganas D. Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry. PMID 31240911 DOI: 10.1021/Acs.Inorgchem.9B00994 |
0.737 |
|
| 2019 |
de Souza B, Farias G, Neese F, Izsák R. Efficient simulation of overtones and combination bands in resonant Raman spectra. The Journal of Chemical Physics. 150: 214102. PMID 31176338 DOI: 10.1063/1.5099247 |
0.707 |
|
| 2019 |
Dutta AK, Saitow M, Demoulin B, Neese F, Izsák R. A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states. The Journal of Chemical Physics. 150: 164123. PMID 31042911 DOI: 10.1063/1.5089637 |
0.797 |
|
| 2019 |
Pinski P, Neese F. Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2). The Journal of Chemical Physics. 150: 164102. PMID 31042903 DOI: 10.1063/1.5086544 |
0.389 |
|
| 2019 |
Lu Q, Neese F, Bistoni G. London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study. Physical Chemistry Chemical Physics : Pccp. PMID 30957805 DOI: 10.1039/C9Cp01309A |
0.365 |
|
| 2019 |
Ghafarian Shirazi R, Neese F, Pantazis DA, Bistoni G. The Physical Nature of Differential Spin State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbitals Coupled Cluster Study. The Journal of Physical Chemistry. A. PMID 30938995 DOI: 10.1021/Acs.Jpca.9B01051 |
0.627 |
|
| 2019 |
Garcia-Ratés M, Neese F. Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model. Journal of Computational Chemistry. PMID 30938846 DOI: 10.1002/Jcc.25833 |
0.332 |
|
| 2019 |
Kalläne SI, Hahn AW, Weyhermüller T, Bill E, Neese F, DeBeer S, van Gastel M. Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry. PMID 30907584 DOI: 10.1021/Acs.Inorgchem.9B00177 |
0.628 |
|
| 2019 |
Lang L, Neese F. Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method. The Journal of Chemical Physics. 150: 104104. PMID 30876352 DOI: 10.1063/1.5085203 |
0.443 |
|
| 2019 |
Maganas D, Kowalska JK, Nooijen M, DeBeer S, Neese F. Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl] molecules. The Journal of Chemical Physics. 150: 104106. PMID 30876345 DOI: 10.1063/1.5051613 |
0.804 |
|
| 2019 |
Haldar S, Riplinger C, Demoulin B, Neese F, Izsak R, Dutta AK. A Multi-layer approach to IP-EOM-DLPNO-CCSD Method: Theory, Implementation and Application. Journal of Chemical Theory and Computation. PMID 30860835 DOI: 10.1021/Acs.Jctc.8B01263 |
0.79 |
|
| 2019 |
Kollmar C, Sivalingam K, Helmich-Paris B, Angeli C, Neese F. A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. Journal of Computational Chemistry. PMID 30801743 DOI: 10.1002/Jcc.25801 |
0.343 |
|
| 2019 |
Roy L, Al-Afyouni MH, DeRosha DE, Mondal B, DiMucci IM, Lancaster KM, Shearer J, Bill E, Brennessel WW, Neese F, Ye S, Holland PL. Reduction of CO by a masked two-coordinate cobalt(i) complex and characterization of a proposed oxodicobalt(ii) intermediate. Chemical Science. 10: 918-929. PMID 30774886 DOI: 10.1039/C8Sc02599A |
0.8 |
|
| 2019 |
Thomsen MK, Nyvang A, Walsh JPS, Bunting PC, Long JR, Neese F, Atanasov M, Genoni A, Overgaard J. Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry. PMID 30762344 DOI: 10.1021/Acs.Inorgchem.8B03301 |
0.394 |
|
| 2019 |
Lang J, Brabec J, Saitow M, Pittner J, Neese F, Demel O. Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method. Physical Chemistry Chemical Physics : Pccp. 21: 5022-5038. PMID 30762044 DOI: 10.1039/C8Cp03577F |
0.404 |
|
| 2019 |
de Souza B, Farias G, Neese F, Izsak R. Predicting phosphorescence rates of light organic molecules using TD-DFT and the path integral approach to dynamics. Journal of Chemical Theory and Computation. PMID 30721046 DOI: 10.1021/Acs.Jctc.8B00841 |
0.735 |
|
| 2019 |
Altun A, Saitow M, Neese F, Bistoni G. Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation. PMID 30702888 DOI: 10.1021/Acs.Jctc.8B01145 |
0.38 |
|
| 2019 |
Sirohiwal A, Neese F, Pantazis DA. Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society. PMID 30666866 DOI: 10.1021/Jacs.8B13123 |
0.807 |
|
| 2019 |
Neese F, Atanasov M, Bistoni G, Manganas D, Ye S. Chemistry and Quantum Mechanics in 2019 - Give us Insight and Numbers. Journal of the American Chemical Society. PMID 30629883 DOI: 10.1021/Jacs.8B13313 |
0.64 |
|
| 2019 |
Chang HC, Mondal B, Fang H, Neese F, Bill E, Ye S. EPR Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes. Journal of the American Chemical Society. PMID 30620571 DOI: 10.1021/Jacs.8B11429 |
0.818 |
|
| 2019 |
Saitow M, Dutta AK, Neese F. Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory Bulletin of the Chemical Society of Japan. 92: 170-174. DOI: 10.1246/Bcsj.20180254 |
0.587 |
|
| 2019 |
Thomsen MK, Nyvang A, Walsh JPS, Bunting PC, Long JR, Neese F, Atanasov M, Genoni A, Overgaard J. Insights into the origin of magnetic anisotropy in linear iron complexes from the experimental electron density Acta Crystallographica Section a Foundations and Advances. 75: e370-e370. DOI: 10.1107/S2053273319091861 |
0.353 |
|
| 2018 |
Altun A, Neese F, Bistoni G. The Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. Journal of Chemical Theory and Computation. PMID 30495957 DOI: 10.1021/Acs.Jctc.8B00915 |
0.378 |
|
| 2018 |
Bunting PC, Atanasov M, Damgaard-Møller E, Perfetti M, Crassee I, Orlita M, Overgaard J, van Slageren J, Neese F, Long JR. A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state. Science (New York, N.Y.). PMID 30442763 DOI: 10.1126/Science.Aat7319 |
0.399 |
|
| 2018 |
Tamm M, Ho LP, Nasr A, Jones PG, Altun A, Neese F, Bistoni G. London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E = P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30357989 DOI: 10.1002/Chem.201804714 |
0.35 |
|
| 2018 |
Gatzenmeier T, Turberg M, Yepes D, Xie Y, Neese F, Bistoni G, List B. Scalable and Highly Diastereo- and Enantioselective Catalytic Diels-Alder Reaction of α,β-Unsaturated Methyl Esters. Journal of the American Chemical Society. PMID 30277760 DOI: 10.1021/Jacs.8B07092 |
0.407 |
|
| 2018 |
David G, Wennmohs F, Neese F, Ferré N. Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic Chemistry. PMID 30256625 DOI: 10.1021/Acs.Inorgchem.8B01970 |
0.353 |
|
| 2018 |
Sen A, de Souza B, Huntington LMJ, Krupička M, Neese F, Izsák R. An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. The Journal of Chemical Physics. 149: 114108. PMID 30243273 DOI: 10.1063/1.5048688 |
0.741 |
|
| 2018 |
Collins LR, van Gastel M, Neese F, Fürstner A. Enhanced Electrophilicity of Heterobimetallic Bi-Rh Paddlewheel Carbene Complexes: A Combined Experimental, Spectroscopic and Computational Study. Journal of the American Chemical Society. PMID 30217113 DOI: 10.1021/Jacs.8B08384 |
0.384 |
|
| 2018 |
Ghafarian Shirazi R, Neese F, Pantazis DA. Accurate Spin-State Energetics for Aryl Carbenes. Journal of Chemical Theory and Computation. PMID 30110157 DOI: 10.1021/Acs.Jctc.8B00587 |
0.644 |
|
| 2018 |
Singh SK, Atanasov M, Neese F. Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First Row Transition Metal Complexes. Journal of Chemical Theory and Computation. PMID 30067364 DOI: 10.1021/Acs.Jctc.8B00513 |
0.693 |
|
| 2018 |
Stoychev GL, Auer AA, Neese F. Efficient and accurate prediction of nuclear magnetic resonance shielding tensors with double-hybrid density functional theory. Journal of Chemical Theory and Computation. PMID 30048136 DOI: 10.1021/Acs.Jctc.8B00624 |
0.412 |
|
| 2018 |
Saitow M, Neese F. Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics. 149: 034104. PMID 30037259 DOI: 10.1063/1.5027114 |
0.427 |
|
| 2018 |
Mondal B, Neese F, Bill E, Ye S. Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity. Journal of the American Chemical Society. PMID 29984578 DOI: 10.1021/Jacs.8B04275 |
0.659 |
|
| 2018 |
Moseley DH, Stavretis SE, Thirunavukkuarasu K, Ozerov M, Cheng Y, Daemen LL, Ludwig J, Lu Z, Smirnov D, Brown CM, Pandey A, Ramirez-Cuesta AJ, Lamb AC, Atanasov M, Bill E, ... Neese F, et al. Spin-phonon couplings in transition metal complexes with slow magnetic relaxation. Nature Communications. 9: 2572. PMID 29968702 DOI: 10.1038/S41467-018-04896-0 |
0.415 |
|
| 2018 |
Dutta AK, Saitow M, Riplinger C, Neese F, Izsák R. A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics. 148: 244101. PMID 29960325 DOI: 10.1063/1.5029470 |
0.787 |
|
| 2018 |
Kubas A, Verkamp M, Vura-Weis J, Neese F, Maganas D. A Restricted Open Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems. Journal of Chemical Theory and Computation. PMID 29949367 DOI: 10.1021/Acs.Jctc.8B00302 |
0.734 |
|
| 2018 |
Chantzis A, Kowalska JK, Maganas D, DeBeer S, Neese F. Ab initio Wavefunction-based Determination of Element Specific Shifts for the Efficient Calculation of X-Ray Absorption Spectra of Main Group Elements and First Row Transition Metals. Journal of Chemical Theory and Computation. PMID 29894196 DOI: 10.1021/Acs.Jctc.8B00249 |
0.721 |
|
| 2018 |
Bistoni G, Polyak I, Sparta M, Thiel W, Neese F. Towards accurate QM/MM reaction barriers with large QM regions using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 29883118 DOI: 10.1021/Acs.Jctc.8B00348 |
0.532 |
|
| 2018 |
Van Stappen C, Maganas D, DeBeer S, Bill E, Neese F. Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes. Inorganic Chemistry. PMID 29791147 DOI: 10.1021/Acs.Inorgchem.8B00486 |
0.629 |
|
| 2018 |
Altun A, Neese F, Bistoni G. Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry. 14: 919-929. PMID 29765473 DOI: 10.3762/Bjoc.14.79 |
0.351 |
|
| 2018 |
Guo Y, Becker U, Neese F. Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories. The Journal of Chemical Physics. 148: 124117. PMID 29604807 DOI: 10.1063/1.5021898 |
0.381 |
|
| 2018 |
Lu Q, Neese F, Bistoni G. London Dispersion Drives the Formation of Agostic Structures. Angewandte Chemie (International Ed. in English). PMID 29512254 DOI: 10.1002/Anie.201801531 |
0.336 |
|
| 2018 |
Yamamoto K, Li J, Garber JAO, Rolfes JD, Boursalian GB, Borghs JC, Genicot C, Jacq J, van Gastel M, Neese F, Ritter T. Palladium-catalysed electrophilic aromatic C-H fluorination. Nature. 554: 511-514. PMID 29469096 DOI: 10.1038/Nature25749 |
0.302 |
|
| 2018 |
Römelt C, Ye S, Bill E, Weyhermüller T, van Gastel M, Neese F. Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry. Inorganic Chemistry. PMID 29384663 DOI: 10.1021/Acs.Inorgchem.7B03018 |
0.687 |
|
| 2018 |
Scheibe B, Pietzonka C, Mustonen O, Karppinen M, Karttunen A, Atanasov M, Neese F, Conrad M, Kraus F. The [U2F12]2- anion of Sr[U2F12]. Angewandte Chemie (International Ed. in English). PMID 29363236 DOI: 10.1002/Anie.201800743 |
0.358 |
|
| 2018 |
de Souza B, Neese F, Izsák R. On the theoretical prediction of fluorescence rates from first principles using the path integral approach. The Journal of Chemical Physics. 148: 034104. PMID 29352790 DOI: 10.1063/1.5010895 |
0.722 |
|
| 2018 |
Pinski P, Neese F. Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2). The Journal of Chemical Physics. 148: 031101. PMID 29352787 DOI: 10.1063/1.5011204 |
0.394 |
|
| 2018 |
Brabec J, Lang J, Saitow M, Pittner J, Neese F, Demel O. Domain-based Local Pair Natural Orbital version of Mukherjee's state specific coupled cluster method. Journal of Chemical Theory and Computation. PMID 29345924 DOI: 10.1021/Acs.Jctc.7B01184 |
0.422 |
|
| 2018 |
Maganas D, DeBeer S, Neese F. A Pair Natural Orbitals Restricted Open Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. The Journal of Physical Chemistry. A. PMID 29313679 DOI: 10.1021/Acs.Jpca.7B10880 |
0.633 |
|
| 2018 |
Guo Y, Riplinger C, Becker U, Liakos DG, Minenkov Y, Cavallo L, Neese F. Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics. 148: 011101. PMID 29306283 DOI: 10.1063/1.5011798 |
0.3 |
|
| 2018 |
Gottschalk HC, Poblotzki A, Suhm MA, Al-Mogren MM, Antony J, Auer AA, Baptista L, Benoit DM, Bistoni G, Bohle F, Dahmani R, Firaha D, Grimme S, Hansen A, Harding ME, ... ... Neese F, et al. The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of Chemical Physics. 148: 014301. PMID 29306273 DOI: 10.1063/1.5009011 |
0.364 |
|
| 2018 |
Stoychev GL, Auer AA, Izsak R, Neese F. Self-consistent field calculation of nuclear magnetic resonance chemical shielding constants using gauge-including atomic orbitals and approximate two-electron integrals. Journal of Chemical Theory and Computation. PMID 29301077 DOI: 10.1021/Acs.Jctc.7B01006 |
0.735 |
|
| 2017 |
Dutta AK, Nooijen M, Neese F, Izsák R. Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation. PMID 29206453 DOI: 10.1021/Acs.Jctc.7B00802 |
0.8 |
|
| 2017 |
Mai S, Plasser F, Pabst M, Neese F, Köhn A, González L. Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. The Journal of Chemical Physics. 147: 184109. PMID 29141436 DOI: 10.1063/1.4999687 |
0.368 |
|
| 2017 |
Huntington LMJ, Krupička M, Neese F, Izsák R. Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems. The Journal of Chemical Physics. 147: 174104. PMID 29117690 DOI: 10.1063/1.5001320 |
0.726 |
|
| 2017 |
Kubas A, Noak J, Trunschke A, Schlögl R, Neese F, Maganas D. A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO x. Chemical Science. 8: 6338-6353. PMID 28989667 DOI: 10.1039/C7Sc01771E |
0.74 |
|
| 2017 |
Lohmiller T, Krewald V, Sedoud A, Rutherford AW, Neese F, Lubitz W, Pantazis DA, Cox N. The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge. Journal of the American Chemical Society. PMID 28921983 DOI: 10.1021/Jacs.7B05263 |
0.598 |
|
| 2017 |
Maganas D, DeBeer S, Neese F. A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study. Inorganic Chemistry. PMID 28920680 DOI: 10.1021/Acs.Inorgchem.7B01810 |
0.632 |
|
| 2017 |
Grimme S, Bannwarth C, Dohm S, Hansen A, Pisarek J, Pracht P, Seibert J, Neese F. Fully automated quantum chemistry based computation of spin-spin coupled nuclear magnetic resonance spectra for molecules. Angewandte Chemie (International Ed. in English). PMID 28906074 DOI: 10.1002/Anie.201708266 |
0.385 |
|
| 2017 |
Chilkuri VG, DeBeer S, Neese F. Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model. Inorganic Chemistry. PMID 28829123 DOI: 10.1021/Acs.Inorgchem.7B01371 |
0.661 |
|
| 2017 |
Matsuoka H, Retegan M, Schmitt L, Höger S, Neese F, Schiemann O. Time-Resolved EPR and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters. Journal of the American Chemical Society. PMID 28823145 DOI: 10.1021/Jacs.7B04561 |
0.423 |
|
| 2017 |
Guo Y, Sivalingam K, Valeev EF, Neese F. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). The Journal of Chemical Physics. 147: 064110. PMID 28810785 DOI: 10.1063/1.4996560 |
0.349 |
|
| 2017 |
Jung J, Atanasov M, Neese F. Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes. Inorganic Chemistry. PMID 28708410 DOI: 10.1021/Acs.Inorgchem.7B00642 |
0.453 |
|
| 2017 |
Clerac R, Pedersen K, Wooddruff D, Singh SK, Tressaud A, Durand E, Atanasov M, Perlepe P, Ollefs K, Wilhelm F, Mathonière C, Neese F, Rogalev A, Bendix J. [OsF6]x-: Molecular Models for Spin-Orbit Entangled Phenomena. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28653317 DOI: 10.1002/Chem.201702894 |
0.682 |
|
| 2017 |
Kalinowski J, Wennmohs F, Neese F. Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method. Journal of Chemical Theory and Computation. PMID 28605592 DOI: 10.1021/Acs.Jctc.7B00030 |
0.35 |
|
| 2017 |
Bistoni G, Riplinger C, Minenkov Y, Cavallo L, Auer AA, Neese F. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach. Journal of Chemical Theory and Computation. PMID 28605579 DOI: 10.1021/Acs.Jctc.7B00352 |
0.434 |
|
| 2017 |
Sabenya G, Lazaro L, Gamba I, Martin-Diaconescu V, Andris E, Weyhermüller T, Neese F, Roithova J, Bill E, Lloret-Fillol J, Costas M. Generation, spectroscopic and chemical characterization of an octahedral iron (V) - nitrido species with a neutral ligand platform. Journal of the American Chemical Society. PMID 28598599 DOI: 10.1021/Jacs.7B00429 |
0.375 |
|
| 2017 |
Dutta AK, Neese F, Izsák R. A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of Chemical Physics. 146: 214111. PMID 28595413 DOI: 10.1063/1.4984618 |
0.784 |
|
| 2017 |
Sparta M, Retegan M, Pinski P, Riplinger C, Becker U, Neese F. Multilevel Approaches Within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation. PMID 28590754 DOI: 10.1021/Acs.Jctc.7B00260 |
0.401 |
|
| 2017 |
Sharma A, Roemelt M, Reithofer M, Schrock RR, Hoffman B, Neese F. EPR/ENDOR and Theoretical Study of the Jahn-Teller-Active [HIPTN3N]Mo(V)L Complexes (L = N(-), NH). Inorganic Chemistry. PMID 28571321 DOI: 10.1021/Acs.Inorgchem.7B00364 |
0.416 |
|
| 2017 |
Kupper C, Mondal B, Serrano-Plana J, Klawitter I, Neese F, Costas M, Ye S, Meyer F. Non-Classical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. Journal of the American Chemical Society. PMID 28557448 DOI: 10.1021/Jacs.7B03255 |
0.711 |
|
| 2017 |
Chakraborty U, Demeshko S, Meyer F, Rebreyend C, de Bruin B, Atanasov M, Neese F, Mühldorf B, Wolf R. Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons. Angewandte Chemie (International Ed. in English). PMID 28557184 DOI: 10.1002/Anie.201702454 |
0.414 |
|
| 2017 |
Pavošević F, Peng C, Pinski P, Riplinger C, Neese F, Valeev EF. SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. The Journal of Chemical Physics. 146: 174108. PMID 28477585 DOI: 10.1063/1.4979993 |
0.359 |
|
| 2017 |
Saitow M, Becker U, Riplinger C, Valeev EF, Neese F. A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. The Journal of Chemical Physics. 146: 164105. PMID 28456208 DOI: 10.1063/1.4981521 |
0.41 |
|
| 2017 |
Schweinfurth D, Krzystek J, Atanasov M, Klein J, Hohloch S, Telser J, Demeshko S, Meyer F, Neese F, Sarkar B. Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes. Inorganic Chemistry. PMID 28402661 DOI: 10.1021/Acs.Inorgchem.7B00371 |
0.363 |
|
| 2017 |
Römelt C, Song J, Tarrago M, Rees JA, van Gastel M, Weyhermüller T, DeBeer S, Bill E, Neese F, Ye S. Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction. Inorganic Chemistry. PMID 28379689 DOI: 10.1021/Acs.Inorgchem.7B00401 |
0.754 |
|
| 2017 |
Bergner M, Roy L, Dechert S, Neese F, Ye S, Meyer F. Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster. Angewandte Chemie (International Ed. in English). PMID 28370980 DOI: 10.1002/Anie.201612621 |
0.795 |
|
| 2017 |
Minenkov Y, Bistoni G, Riplinger C, Auer AA, Neese F, Cavallo L. Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation. Physical Chemistry Chemical Physics : Pccp. 19: 9374-9391. PMID 28327742 DOI: 10.1039/C7Cp00836H |
0.391 |
|
| 2017 |
Dutta AK, Nooijen M, Neese F, Izsák R. Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics. 146: 074103. PMID 28228040 DOI: 10.1063/1.4976130 |
0.793 |
|
| 2017 |
Suturina EA, Nehrkorn J, Zadrozny JM, Liu J, Atanasov M, Weyhermüller T, Maganas D, Hill S, Schnegg A, Bill E, Long JR, Neese F. Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4](2-) Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations. Inorganic Chemistry. PMID 28225611 DOI: 10.1021/Acs.Inorgchem.7B00097 |
0.374 |
|
| 2017 |
Bjornsson R, Neese F, DeBeer S. Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. Inorganic Chemistry. 56: 1470-1477. PMID 28071903 DOI: 10.1021/Acs.Inorgchem.6B02540 |
0.627 |
|
| 2017 |
Stoychev GL, Auer AA, Neese F. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation. 13: 554-562. PMID 28005364 DOI: 10.1021/Acs.Jctc.6B01041 |
0.323 |
|
| 2017 |
Veis L, Antalík A, Brabec J, Neese F, Legeza Ö, Pittner J. Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions. The Journal of Physical Chemistry Letters. 8: 291. PMID 28001413 DOI: 10.1021/Acs.Jpclett.6B02912 |
0.32 |
|
| 2017 |
Bistoni G, Auer AA, Neese F. Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study. Chemistry (Weinheim An Der Bergstrasse, Germany). 23: 865-873. PMID 27809358 DOI: 10.1002/Chem.201604127 |
0.381 |
|
| 2017 |
Dutta AK, Neese F, Izsák R. Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation Molecular Physics. 116: 1428-1434. DOI: 10.1080/00268976.2017.1416201 |
0.602 |
|
| 2017 |
Singh SK, Eng J, Atanasov M, Neese F. Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective Coordination Chemistry Reviews. 344: 2-25. DOI: 10.1016/J.Ccr.2017.03.018 |
0.388 |
|
| 2017 |
Neese F. Software update: the ORCA program system, version 4.0 Wires Computational Molecular Science. 8. DOI: 10.1002/Wcms.1327 |
0.336 |
|
| 2017 |
Chakraborty U, Demeshko S, Meyer F, Rebreyend C, de Bruin B, Atanasov M, Neese F, Mühldorf B, Wolf R. Elektronische Struktur und magnetische Anisotropie eines ungesättigten Cyclopentadienyleisen(I)-Komplexes mit 15 Valenzelektronen Angewandte Chemie. 129: 8107-8112. DOI: 10.1002/Ange.201702454 |
0.301 |
|
| 2017 |
Bergner M, Roy L, Dechert S, Neese F, Ye S, Meyer F. Ligandenumlagerungen an Fe/S-Cofaktoren: langsame Isomerisierung eines biomimetischen [2Fe-2S]-Clusters Angewandte Chemie. 129: 4960-4964. DOI: 10.1002/Ange.201612621 |
0.317 |
|
| 2016 |
Retegan M, Krewald V, Mamedov F, Neese F, Lubitz W, Cox N, Pantazis DA. A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding. Chemical Science. 7: 72-84. PMID 29861966 DOI: 10.1039/C5Sc03124A |
0.612 |
|
| 2016 |
Ratzke W, Schmitt L, Matsuoka H, Bannwarth C, Retegan M, Bange S, Klemm P, Neese F, Grimme S, Schiemann O, Lupton JM, Höger S. Effect of Conjugation Pathway in Metal-free Room-temperature Dual Singlet-triplet OLED Emitters. The Journal of Physical Chemistry Letters. PMID 27788014 DOI: 10.1021/Acs.Jpclett.6B01907 |
0.366 |
|
| 2016 |
Wang CC, Chang HC, Lai YC, Fang H, Li CC, Hsu HK, Li ZY, Lin TS, Kuo TS, Neese F, Ye S, Chiang YW, Tsai ML, Liaw WF, Lee WZ. A Structurally Characterized Nonheme Cobalt-Hydroperoxo Complex Derived from its Superoxo Intermediate via Hydrogen Atom Abstraction. Journal of the American Chemical Society. PMID 27726348 DOI: 10.1021/Jacs.6B08642 |
0.798 |
|
| 2016 |
Kubas AM, Berger D, Oberhofer H, Maganas D, Reuter K, Neese F. Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110). The Journal of Physical Chemistry Letters. PMID 27690453 DOI: 10.1021/Acs.Jpclett.6B01845 |
0.722 |
|
| 2016 |
Veis L, Antalík A, Brabec J, Neese F, Legeza Ö, Pittner J. Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions. The Journal of Physical Chemistry Letters. 4072-4078. PMID 27682626 DOI: 10.1021/Acs.Jpclett.6B01908 |
0.399 |
|
| 2016 |
Ye S, Kupper C, Meyer S, Andris E, Navratil R, Krahe O, Mondal B, Atanasov M, Bill E, Roithova J, Meyer F, Neese F. Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure for a Tetracarbene-Oxoiron(IV) Complex. Journal of the American Chemical Society. PMID 27682505 DOI: 10.1021/Jacs.6B07708 |
0.71 |
|
| 2016 |
Caldararu O, Olsson MA, Riplinger C, Neese F, Ryde U. Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). Journal of Computer-Aided Molecular Design. PMID 27600554 DOI: 10.1007/S10822-016-9957-5 |
0.365 |
|
| 2016 |
Schneider WB, Bistoni G, Sparta M, Saitow M, Riplinger C, Auer AA, Neese F. Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster framework. Journal of Chemical Theory and Computation. PMID 27564403 DOI: 10.1021/Acs.Jctc.6B00523 |
0.37 |
|
| 2016 |
Das R, Neese F, van Gastel M. Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences. Physical Chemistry Chemical Physics : Pccp. PMID 27545687 DOI: 10.1039/C6Cp03672D |
0.346 |
|
| 2016 |
Sivalingam K, Krupicka M, Auer AA, Neese F. Comparison of fully internally and strongly contracted multireference configuration interaction procedures. The Journal of Chemical Physics. 145: 054104. PMID 27497536 DOI: 10.1063/1.4959029 |
0.394 |
|
| 2016 |
Dutta AK, Neese F, Izsák R. Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics. 145: 034102. PMID 27448869 DOI: 10.1063/1.4958734 |
0.8 |
|
| 2016 |
Rokhsana D, Large TA, Dienst MC, Retegan M, Neese F. A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. PMID 27229512 DOI: 10.1007/S00775-016-1359-6 |
0.376 |
|
| 2016 |
Tamanaha E, Zhang B, Guo Y, Chang WC, Barr EW, Xing G, St Clair J, Ye S, Neese F, Bollinger JM, Krebs C. Spectroscopic Evidence for the Two C-H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase. Journal of the American Chemical Society. 138: 8862-74. PMID 27193226 DOI: 10.1021/Jacs.6B04065 |
0.657 |
|
| 2016 |
Mondal B, Neese F, Ye S. Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps. Inorganic Chemistry. PMID 27163654 DOI: 10.1021/Acs.Inorgchem.6B00471 |
0.617 |
|
| 2016 |
Pavošević F, Pinski P, Riplinger C, Neese F, Valeev EF. SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals. The Journal of Chemical Physics. 144: 144109. PMID 27083710 DOI: 10.1063/1.4945444 |
0.372 |
|
| 2016 |
Isegawa M, Neese F, Pantazis DA. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab initio Theory and Pair Natural Orbital Approaches. Journal of Chemical Theory and Computation. PMID 27065224 DOI: 10.1021/Acs.Jctc.6B00252 |
0.808 |
|
| 2016 |
Maganas D, Trunschke A, Schlögl R, Neese F. A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry. Faraday Discussions. PMID 27062973 DOI: 10.1039/C5Fd00193E |
0.394 |
|
| 2016 |
Aravena D, Atanasov M, Neese F. Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory. Inorganic Chemistry. 55: 4457-69. PMID 27054547 DOI: 10.1021/Acs.Inorgchem.6B00244 |
0.465 |
|
| 2016 |
Christian GJ, Neese F, Ye S. Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry. PMID 27050565 DOI: 10.1021/Acs.Inorgchem.5B02978 |
0.637 |
|
| 2016 |
Pérez-Navarro M, Neese F, Lubitz W, Pantazis DA, Cox N. Recent developments in biological water oxidation. Current Opinion in Chemical Biology. 31: 113-119. PMID 26994742 DOI: 10.1016/J.Cbpa.2016.02.007 |
0.598 |
|
| 2016 |
Ye S, Bill E, Neese F. Electronic Structures of the [Fe(N2)(SiP(iPr)3)](+1/0/-1) Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. Inorganic Chemistry. PMID 26966915 DOI: 10.1021/Acs.Inorgchem.5B02908 |
0.688 |
|
| 2016 |
Guo Y, Sivalingam K, Valeev EF, Neese F. SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. The Journal of Chemical Physics. 144: 094111. PMID 26957161 DOI: 10.1063/1.4942769 |
0.441 |
|
| 2016 |
Hugenbruch S, Shafaat HS, Krämer T, Delgado-Jaime MU, Weber K, Neese F, Lubitz W, DeBeer S. In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes. Physical Chemistry Chemical Physics : Pccp. PMID 26924248 DOI: 10.1039/C5Cp07293J |
0.62 |
|
| 2016 |
Aravena D, Neese F, Pantazis DA. Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation. PMID 26839966 DOI: 10.1021/Acs.Jctc.5B01048 |
0.629 |
|
| 2016 |
Dutta AK, Neese F, Izsák R. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. The Journal of Chemical Physics. 144: 034102. PMID 26801015 DOI: 10.1063/1.4939844 |
0.8 |
|
| 2016 |
Riplinger C, Pinski P, Becker U, Valeev EF, Neese F. Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. The Journal of Chemical Physics. 144: 024109. PMID 26772556 DOI: 10.1063/1.4939030 |
0.38 |
|
| 2016 |
Krewald V, Neese F, Pantazis DA. Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues. Physical Chemistry Chemical Physics : Pccp. PMID 26762578 DOI: 10.1039/C5Cp07213A |
0.62 |
|
| 2016 |
Datta D, Kossmann S, Neese F. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory The Journal of Chemical Physics. 145: 114101. DOI: 10.1063/1.4962369 |
0.762 |
|
| 2016 |
Dutta AK, Neese F, Izsák R. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation Journal of Chemical Physics. 144. DOI: 10.1063/1.4939844 |
0.528 |
|
| 2016 |
Chu WY, Gilbert-Wilson R, Rauchfuss TB, Van Gastel M, Neese F. Cobalt Phosphino-α-Iminopyridine-Catalyzed Hydrofunctionalization of Alkenes: Catalyst Development and Mechanistic Analysis Organometallics. 35: 2900-2914. DOI: 10.1021/Acs.Organomet.6B00457 |
0.336 |
|
| 2016 |
Mondal B, Roy L, Neese F, Ye S. High-Valent Iron-Oxo and -Nitrido Complexes: Bonding and Reactivity Israel Journal of Chemistry. 56: 763-772. DOI: 10.1002/Ijch.201600028 |
0.371 |
|
| 2015 |
Krewald V, Retegan M, Cox N, Messinger J, Lubitz W, DeBeer S, Neese F, Pantazis DA. Metal oxidation states in biological water splitting. Chemical Science. 6: 1676-1695. PMID 29308133 DOI: 10.1039/C4Sc03720K |
0.71 |
|
| 2015 |
Liakos DG, Sparta M, Kesharwani MK, Martin JM, Neese F. Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. Journal of Chemical Theory and Computation. 11: 1525-39. PMID 26889511 DOI: 10.1021/Ct501129S |
0.403 |
|
| 2015 |
Krewald V, Retegan M, Neese F, Lubitz W, Pantazis DA, Cox N. Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst. Inorganic Chemistry. PMID 26700960 DOI: 10.1021/Acs.Inorgchem.5B02578 |
0.607 |
|
| 2015 |
Werncke CG, Suturina E, Bunting PC, Vendier L, Long JR, Atanasov M, Neese F, Sabo-Etienne S, Bontemps S. Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I). Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26682930 DOI: 10.1002/Chem.201503980 |
0.397 |
|
| 2015 |
England J, Bill E, Weyhermüller T, Neese F, Atanasov M, Wieghardt K. Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study. Inorganic Chemistry. PMID 26636830 DOI: 10.1021/Acs.Inorgchem.5B02415 |
0.464 |
|
| 2015 |
Liakos DG, Neese F. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory. Journal of Chemical Theory and Computation. 11: 4054-63. PMID 26575901 DOI: 10.1021/Acs.Jctc.5B00359 |
0.383 |
|
| 2015 |
Demel O, Pittner J, Neese F. A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method. Journal of Chemical Theory and Computation. 11: 3104-14. PMID 26575747 DOI: 10.1021/Acs.Jctc.5B00334 |
0.405 |
|
| 2015 |
Liakos DG, Neese F. Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains. Journal of Chemical Theory and Computation. 11: 2137-43. PMID 26574416 DOI: 10.1021/Acs.Jctc.5B00265 |
0.397 |
|
| 2015 |
Meyer S, Krahe O, Kupper C, Klawitter I, Demeshko S, Bill E, Neese F, Meyer F. A trans-1,2 End-On Disulfide-Bridged Iron-Tetracarbene Dimer and Its Electronic Structure. Inorganic Chemistry. 54: 9770-6. PMID 26445295 DOI: 10.1021/Acs.Inorgchem.5B01446 |
0.423 |
|
| 2015 |
Suturina EA, Maganas D, Bill E, Atanasov M, Neese F. Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field Study. Inorganic Chemistry. 54: 9948-61. PMID 26443918 DOI: 10.1021/Acs.Inorgchem.5B01706 |
0.402 |
|
| 2015 |
Stavretis SE, Atanasov M, Podlesnyak AA, Hunter SC, Neese F, Xue ZL. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings. Inorganic Chemistry. 54: 9790-801. PMID 26428688 DOI: 10.1021/Acs.Inorgchem.5B01505 |
0.411 |
|
| 2015 |
Ye S, Xue G, Krivokapic I, Petrenko T, Bill E, Que L, Neese F. Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes. Chemical Science (Royal Society of Chemistry : 2010). 6: 2909-2921. PMID 26417426 DOI: 10.1039/C4Sc03268C |
0.707 |
|
| 2015 |
Beckwith MA, Ames W, Vila FD, Krewald V, Pantazis DA, Mantel C, Pécaut J, Gennari M, Duboc C, Collomb MN, Yano J, Rehr JJ, Neese F, DeBeer S. How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. Journal of the American Chemical Society. PMID 26352328 DOI: 10.1021/Jacs.5B00783 |
0.724 |
|
| 2015 |
Jiang SD, Maganas D, Levesanos N, Ferentinos E, Haas S, Thirunavukkuarasu K, Krzystek J, Dressel M, Bogani L, Neese F, Kyritsis P. Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni(II)Se4 Coordination Complex. Journal of the American Chemical Society. 137: 12923-8. PMID 26352187 DOI: 10.1021/Jacs.5B06716 |
0.413 |
|
| 2015 |
Al-Afyouni MH, Suturina E, Pathak S, Atanasov M, Bill E, DeRosha DE, Brennessel WW, Neese F, Holland PL. Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex. Journal of the American Chemical Society. PMID 26267848 DOI: 10.1021/Jacs.5B06078 |
0.41 |
|
| 2015 |
Ogata H, Krämer T, Wang H, Schilter D, Pelmenschikov V, van Gastel M, Neese F, Rauchfuss TB, Gee LB, Scott AD, Yoda Y, Tanaka Y, Lubitz W, Cramer SP. Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy. Nature Communications. 6: 7890. PMID 26259066 DOI: 10.1038/Ncomms8890 |
0.712 |
|
| 2015 |
Bykov D, Neese F. Six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase: insights from density functional theory studies. Inorganic Chemistry. 54: 9303-16. PMID 26237518 DOI: 10.1021/Acs.Inorgchem.5B01506 |
0.376 |
|
| 2015 |
Rapatskiy L, Ames WM, Pérez-Navarro M, Savitsky A, Griese JJ, Weyhermüller T, Shafaat HS, Högbom M, Neese F, Pantazis DA, Cox N. Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency (17)O-Hyperfine EPR Spectroscopies and Density Functional Theory. The Journal of Physical Chemistry. B. 119: 13904-21. PMID 26225537 DOI: 10.1021/Acs.Jpcb.5B04614 |
0.636 |
|
| 2015 |
Bjornsson R, Delgado-Jaime MU, Lima FA, Sippel D, Schlesier J, Weyhermüller T, Einsle O, Neese F, DeBeer S. Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase. Zeitschrift Fur Anorganische Und Allgemeine Chemie. 641: 65-71. PMID 26213424 DOI: 10.1002/Zaac.201400446 |
0.703 |
|
| 2015 |
Mondal B, Neese F, Ye S. Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study. Inorganic Chemistry. 54: 7192-8. PMID 26204267 DOI: 10.1021/Acs.Inorgchem.5B00469 |
0.676 |
|
| 2015 |
Pinski P, Riplinger C, Valeev EF, Neese F. Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals. The Journal of Chemical Physics. 143: 034108. PMID 26203015 DOI: 10.1063/1.4926879 |
0.356 |
|
| 2015 |
Sundararajan M, Neese F. Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters. Inorganic Chemistry. 54: 7209-17. PMID 26172912 DOI: 10.1021/Acs.Inorgchem.5B00557 |
0.77 |
|
| 2015 |
Thimm W, Gradert C, Broda H, Wennmohs F, Neese F, Tuczek F. Free Reaction Enthalpy Profile of the Schrock Cycle Derived from Density Functional Theory Calculations on the Full [Mo(HIPT)N3N] Catalyst. Inorganic Chemistry. PMID 26107395 DOI: 10.1021/Acs.Inorgchem.5B00787 |
0.599 |
|
| 2015 |
Gerey B, Gennari M, Gouré E, Pécaut J, Blackman A, Pantazis DA, Neese F, Molton F, Fortage J, Duboc C, Collomb MN. Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations. Dalton Transactions (Cambridge, England : 2003). PMID 26089197 DOI: 10.1039/C5Dt01776A |
0.575 |
|
| 2015 |
Gennari M, Brazzolotto D, Pécaut J, Cherrier MV, Pollock CJ, DeBeer S, Retegan M, Pantazis DA, Neese F, Rouzières M, Clérac R, Duboc C. Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol. Journal of the American Chemical Society. PMID 26076066 DOI: 10.1021/Jacs.5B04917 |
0.698 |
|
| 2015 |
Cox N, Pantazis DA, Neese F, Lubitz W. Artificial photosynthesis: understanding water splitting in nature. Interface Focus. 5: 20150009. PMID 26052426 DOI: 10.1098/Rsfs.2015.0009 |
0.583 |
|
| 2015 |
Schweinfurth D, Sommer MG, Atanasov M, Demeshko S, Hohloch S, Meyer F, Neese F, Sarkar B. The ligand field of the azido ligand: insights into bonding parameters and magnetic anisotropy in a Co(II)-azido complex. Journal of the American Chemical Society. 137: 1993-2005. PMID 25588991 DOI: 10.1021/Ja512232F |
0.365 |
|
| 2015 |
Mondal B, Song J, Neese F, Ye S. Bio-inspired mechanistic insights into CO₂ reduction. Current Opinion in Chemical Biology. 25: 103-9. PMID 25588961 DOI: 10.1016/J.Cbpa.2014.12.022 |
0.601 |
|
| 2015 |
Bjornsson R, Neese F, Schrock RR, Einsle O, DeBeer S. The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 20: 447-60. PMID 25549604 DOI: 10.1007/S00775-014-1230-6 |
0.686 |
|
| 2015 |
Kochem A, Bill E, Neese F, van Gastel M. Mössbauer and computational investigation of a functional [NiFe] hydrogenase model complex. Chemical Communications (Cambridge, England). 51: 2099-102. PMID 25535725 DOI: 10.1039/C4Cc09035G |
0.329 |
|
| 2015 |
Nick TU, Lee W, Kossmann S, Neese F, Stubbe J, Bennati M. Hydrogen bond network between amino acid radical intermediates on the proton-coupled electron transfer pathway of E. coli α2 ribonucleotide reductase. Journal of the American Chemical Society. 137: 289-98. PMID 25516424 DOI: 10.1021/Ja510513Z |
0.31 |
|
| 2015 |
Bykov D, Petrenko T, Izsák R, Kossmann S, Becker U, Valeev E, Neese F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: A detailed analysis of different approximations Molecular Physics. 113: 1961-1977. DOI: 10.1080/00268976.2015.1025114 |
0.33 |
|
| 2015 |
Ogata H, Krämer T, Wang H, Schilter D, Pelmenschikov V, Van Gastel M, Neese F, Rauchfuss TB, Gee LB, Scott AD, Yoda Y, Tanaka Y, Lubitz W, Cramer SP. Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy Nature Communications. 6. DOI: 10.1038/ncomms8890 |
0.648 |
|
| 2015 |
Kochem A, Weyhermüller T, Neese F, van Gastel M. EPR and Quantum Chemical Investigation of a Bioinspired Hydrogenase Model with a Redox-Active Ligand in the First Coordination Sphere Organometallics. 34: 995-1000. DOI: 10.1021/Acs.Organomet.5B00039 |
0.328 |
|
| 2015 |
Atanasov M, Aravena D, Suturina E, Bill E, Maganas D, Neese F. First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets Coordination Chemistry Reviews. 177-214. DOI: 10.1016/J.Ccr.2014.10.015 |
0.436 |
|
| 2015 |
Krewald V, Neese F, Pantazis DA. Resolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural Photosynthesis Israel Journal of Chemistry. 55: 1219-1232. DOI: 10.1002/Ijch.201500051 |
0.384 |
|
| 2014 |
Altun A, Breidung J, Neese F, Thiel W. Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.). Journal of Chemical Theory and Computation. 10: 3807-20. PMID 26588526 DOI: 10.1021/Ct500522D |
0.528 |
|
| 2014 |
Sparta M, Riplinger C, Neese F. Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study. Journal of Chemical Theory and Computation. 10: 1099-108. PMID 26580185 DOI: 10.1021/Ct400917J |
0.421 |
|
| 2014 |
Retegan M, Cox N, Pantazis DA, Neese F. A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes. Inorganic Chemistry. 53: 11785-93. PMID 25340874 DOI: 10.1021/Ic502081C |
0.662 |
|
| 2014 |
Kollmar C, Neese F. The static response function in Kohn-Sham theory: an appropriate basis for its matrix representation in case of finite AO basis sets. The Journal of Chemical Physics. 141: 134106. PMID 25296783 DOI: 10.1063/1.4896897 |
0.338 |
|
| 2014 |
Sharma S, Sivalingam K, Neese F, Chan GKL. Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics Nature Chemistry. 6: 927-933. PMID 25242489 DOI: 10.1038/Nchem.2041 |
0.427 |
|
| 2014 |
Zapata-Rivera J, Caballol R, Calzado CJ, Liakos DG, Neese F. On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 13296-304. PMID 25179780 DOI: 10.1002/Chem.201403233 |
0.406 |
|
| 2014 |
Shafaat HS, Griese JJ, Pantazis DA, Roos K, Andersson CS, Popovi?-Bijeli? A, Gräslund A, Siegbahn PE, Neese F, Lubitz W, Högbom M, Cox N. Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins. Journal of the American Chemical Society. 136: 13399-409. PMID 25153930 DOI: 10.1021/Ja507435T |
0.639 |
|
| 2014 |
Ali ME, Nair NN, Retegan M, Neese F, Staemmler V, Marx D. The iron-sulfur core in Rieske proteins is not symmetric. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 19: 1287-93. PMID 25151276 DOI: 10.1007/S00775-014-1185-7 |
0.386 |
|
| 2014 |
Liu W, Christian JH, Al-Oweini R, Bassil BS, van Tol J, Atanasov M, Neese F, Dalal NS, Kortz U. Synthesis, detailed characterization, and theoretical understanding of mononuclear chromium(III)-containing polyoxotungstates [Cr(III)(HX(V)W₇O₂₈)₂]¹³⁻ (X = P, As) with exceptionally large magnetic anisotropy. Inorganic Chemistry. 53: 9274-83. PMID 25137357 DOI: 10.1021/Ic501385R |
0.336 |
|
| 2014 |
Cox N, Retegan M, Neese F, Pantazis DA, Boussac A, Lubitz W. Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation. Science (New York, N.Y.). 345: 804-8. PMID 25124437 DOI: 10.1126/Science.1254910 |
0.622 |
|
| 2014 |
Pavošević F, Neese F, Valeev EF. Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple. The Journal of Chemical Physics. 141: 054106. PMID 25106569 DOI: 10.1063/1.4890002 |
0.312 |
|
| 2014 |
King AE, Nippe M, Atanasov M, Chantarojsiri T, Wray CA, Bill E, Neese F, Long JR, Chang CJ. A well-defined terminal vanadium(III) oxo complex. Inorganic Chemistry. 53: 11388-95. PMID 25097094 DOI: 10.1021/Ic5010177 |
0.391 |
|
| 2014 |
Song J, Klein EL, Neese F, Ye S. The mechanism of homogeneous CO2 reduction by Ni(cyclam): product selectivity, concerted proton-electron transfer and C-O bond cleavage. Inorganic Chemistry. 53: 7500-7. PMID 24957425 DOI: 10.1021/Ic500829P |
0.664 |
|
| 2014 |
Pollock CJ, Delgado-Jaime MU, Atanasov M, Neese F, DeBeer S. Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency. Journal of the American Chemical Society. 136: 9453-63. PMID 24914450 DOI: 10.1021/Ja504182N |
0.615 |
|
| 2014 |
Maganas D, DeBeer S, Neese F. Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids. Inorganic Chemistry. 53: 6374-85. PMID 24871209 DOI: 10.1021/Ic500197V |
0.614 |
|
| 2014 |
Krahe O, Bill E, Neese F. Decay of iron(V) nitride complexes by a N-N bond-coupling reaction in solution: a combined spectroscopic and theoretical analysis. Angewandte Chemie (International Ed. in English). 53: 8727-31. PMID 24839269 DOI: 10.1002/Anie.201403402 |
0.359 |
|
| 2014 |
Gansäuer A, Karbaum P, Schmauch D, Einig M, Shi L, Anoop A, Neese F. Synthetic and computational evaluation of regiodivergent epoxide opening for diol and polyol synthesis. Chemistry, An Asian Journal. 9: 2289-94. PMID 24782125 DOI: 10.1002/Asia.201402159 |
0.336 |
|
| 2014 |
Retegan M, Cox N, Lubitz W, Neese F, Pantazis DA. The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II. Physical Chemistry Chemical Physics : Pccp. 16: 11901-10. PMID 24760184 DOI: 10.1039/C4Cp00696H |
0.638 |
|
| 2014 |
Sparta M, Neese F. Chemical applications carried out by local pair natural orbital based coupled-cluster methods. Chemical Society Reviews. 43: 5032-41. PMID 24676339 DOI: 10.1039/C4Cs00050A |
0.406 |
|
| 2014 |
Nooijen M, Demel O, Datta D, Kong L, Shamasundar KR, Lotrich V, Huntington LM, Neese F. Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure. The Journal of Chemical Physics. 140: 081102. PMID 24588141 DOI: 10.1063/1.4866795 |
0.819 |
|
| 2014 |
Lohmiller T, Krewald V, Navarro MP, Retegan M, Rapatskiy L, Nowaczyk MM, Boussac A, Neese F, Lubitz W, Pantazis DA, Cox N. Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study. Physical Chemistry Chemical Physics : Pccp. 16: 11877-92. PMID 24525937 DOI: 10.1039/C3Cp55017F |
0.65 |
|
| 2014 |
Geng C, Ye S, Neese F. Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexes. Dalton Transactions (Cambridge, England : 2003). 43: 6079-86. PMID 24492533 DOI: 10.1039/C3Dt53051E |
0.677 |
|
| 2014 |
Riplinger C, Bill E, Daiber A, Ullrich V, Shoun H, Neese F. New insights into the nature of observable reaction intermediates in cytochrome P450 NO reductase by using a combination of spectroscopy and quantum mechanics/molecular mechanics calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 1602-14. PMID 24453075 DOI: 10.1002/Chem.201302443 |
0.405 |
|
| 2014 |
Klein EL, Belaidi AA, Raitsimring AM, Davis AC, Krämer T, Astashkin AV, Neese F, Schwarz G, Enemark JH. Pulsed electron paramagnetic resonance spectroscopy of (33)S-labeled molybdenum cofactor in catalytically active bioengineered sulfite oxidase. Inorganic Chemistry. 53: 961-71. PMID 24387640 DOI: 10.1021/Ic4023954 |
0.418 |
|
| 2014 |
Maganas D, Roemelt M, Weyhermüller T, Blume R, Hävecker M, Knop-Gericke A, DeBeer S, Schlögl R, Neese F. L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz. Physical Chemistry Chemical Physics : Pccp. 16: 264-76. PMID 24247594 DOI: 10.1039/C3Cp52711E |
0.629 |
|
| 2014 |
Izsák R, Neese F, Klopper W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space. The Journal of Chemical Physics. 139: 094111. PMID 24028106 DOI: 10.1063/1.4819264 |
0.693 |
|
| 2014 |
Bjornsson R, Lima FA, Spatzal T, Weyhermüller T, Glatzel P, Bill E, Einsle O, Neese F, Debeer S. Identification of a spin-coupled Mo(iii) in the nitrogenase iron-molybdenum cofactor Chemical Science. 5: 3096-3103. DOI: 10.1039/C4Sc00337C |
0.745 |
|
| 2014 |
Maganas D, Kristiansen P, Duda LC, Knop-Gericke A, Debeer S, Schlögl R, Neese F. Combined experimental and ab initio multireference configuration interaction study of the resonant inelastic X-ray scattering spectrum of CO2 Journal of Physical Chemistry C. 118: 20163-20175. DOI: 10.1021/Jp505628Y |
0.528 |
|
| 2014 |
Kochem A, Neese F, van Gastel M. Spectroscopic and Quantum Chemical Study of the Ni(PPh2NC6H4CH2P(O)(OEt)22)2 Electrocatalyst for Hydrogen Production with Emphasis on the NiI Oxidation State The Journal of Physical Chemistry C. 118: 2350-2360. DOI: 10.1021/Jp411710B |
0.323 |
|
| 2014 |
Altun A, Breidung J, Neese F, Thiel W. Correlated ab initio and density functional studies on H2activation by FeO+ Journal of Chemical Theory and Computation. 10: 3807-3820. DOI: 10.1021/ct500522d |
0.378 |
|
| 2014 |
Schapiro I, Neese F. SORCI for photochemical and thermal reaction paths: A benchmark study Computational and Theoretical Chemistry. 1040: 84-98. DOI: 10.1016/J.Comptc.2014.04.002 |
0.648 |
|
| 2014 |
Barilone J, Neese F, van Gastel M. Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase Applied Magnetic Resonance. 46: 117-139. DOI: 10.1007/S00723-014-0627-2 |
0.391 |
|
| 2014 |
Pantazis DA, Neese F. All-electron basis sets for heavy elements Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 363-374. DOI: 10.1002/Wcms.1177 |
0.362 |
|
| 2013 |
Krahe O, Neese F, Engeser M. Iron Azides with Cyclam-Derived Ligands: Are They Precursors for High-Valent Iron Nitrides in the Gas Phase? Chempluschem. 78: 1053-1057. PMID 31986714 DOI: 10.1002/Cplu.201300182 |
0.341 |
|
| 2013 |
Retegan M, Neese F, Pantazis DA. Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II. Journal of Chemical Theory and Computation. 9: 3832-42. PMID 26584129 DOI: 10.1021/Ct400477J |
0.635 |
|
| 2013 |
Schapiro I, Sivalingam K, Neese F. Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation. 9: 3567-80. PMID 26584112 DOI: 10.1021/Ct400136Y |
0.678 |
|
| 2013 |
Danovich D, Shaik S, Neese F, Echeverría J, Aullón G, Alvarez S. Understanding the Nature of the CH···HC Interactions in Alkanes. Journal of Chemical Theory and Computation. 9: 1977-91. PMID 26583548 DOI: 10.1021/Ct400070J |
0.338 |
|
| 2013 |
Bykov D, Plog M, Neese F. Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 19: 97-112. PMID 24271207 DOI: 10.1007/S00775-013-1065-6 |
0.374 |
|
| 2013 |
Kochem A, Thomas F, Jarjayes O, Gellon G, Philouze C, Weyhermüller T, Neese F, van Gastel M. Structural and spectroscopic investigation of an anilinosalen cobalt complex with relevance to hydrogen production. Inorganic Chemistry. 52: 14428-38. PMID 24266650 DOI: 10.1021/Ic402818G |
0.339 |
|
| 2013 |
Lima FA, Bjornsson R, Weyhermüller T, Chandrasekaran P, Glatzel P, Neese F, DeBeer S. High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory. Physical Chemistry Chemical Physics : Pccp. 15: 20911-20. PMID 24197060 DOI: 10.1039/C3Cp53133C |
0.609 |
|
| 2013 |
Zadrozny JM, Xiao DJ, Long JR, Atanasov M, Neese F, Grandjean F, Long GJ. Mössbauer spectroscopy as a probe of magnetization dynamics in the linear iron(I) and iron(II) complexes [Fe(C(SiMe3)3)2](1-/0.). Inorganic Chemistry. 52: 13123-31. PMID 24175913 DOI: 10.1021/Ic402013N |
0.388 |
|
| 2013 |
Lassalle-Kaiser B, Boron TT, Krewald V, Kern J, Beckwith MA, Delgado-Jaime MU, Schroeder H, Alonso-Mori R, Nordlund D, Weng TC, Sokaras D, Neese F, Bergmann U, Yachandra VK, DeBeer S, et al. Experimental and computational X-ray emission spectroscopy as a direct probe of protonation states in oxo-bridged Mn(IV) dimers relevant to redox-active metalloproteins. Inorganic Chemistry. 52: 12915-22. PMID 24161081 DOI: 10.1021/Ic400821G |
0.631 |
|
| 2013 |
Krewald V, Lassalle-Kaiser B, Boron TT, Pollock CJ, Kern J, Beckwith MA, Yachandra VK, Pecoraro VL, Yano J, Neese F, DeBeer S. The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy. Inorganic Chemistry. 52: 12904-14. PMID 24161030 DOI: 10.1021/Ic4008203 |
0.664 |
|
| 2013 |
Riplinger C, Sandhoefer B, Hansen A, Neese F. Natural triple excitations in local coupled cluster calculations with pair natural orbitals. The Journal of Chemical Physics. 139: 134101. PMID 24116546 DOI: 10.1063/1.4821834 |
0.425 |
|
| 2013 |
Pérez Navarro M, Ames WM, Nilsson H, Lohmiller T, Pantazis DA, Rapatskiy L, Nowaczyk MM, Neese F, Boussac A, Messinger J, Lubitz W, Cox N. Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer. Proceedings of the National Academy of Sciences of the United States of America. 110: 15561-6. PMID 24023065 DOI: 10.1073/Pnas.1304334110 |
0.588 |
|
| 2013 |
Pandelia ME, Bykov D, Izsak R, Infossi P, Giudici-Orticoni MT, Bill E, Neese F, Lubitz W. Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases. Proceedings of the National Academy of Sciences of the United States of America. 110: E2539. PMID 24003456 DOI: 10.1073/Pnas.1306038110 |
0.698 |
|
| 2013 |
Zadrozny JM, Xiao DJ, Atanasov M, Long GJ, Grandjean F, Neese F, Long JR. Magnetic blocking in a linear iron(I) complex. Nature Chemistry. 5: 577-81. PMID 23787747 DOI: 10.1038/Nchem.1630 |
0.378 |
|
| 2013 |
Roemelt M, Maganas D, DeBeer S, Neese F. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy. The Journal of Chemical Physics. 138: 204101. PMID 23742448 DOI: 10.1063/1.4804607 |
0.642 |
|
| 2013 |
Krämer T, Kampa M, Lubitz W, van Gastel M, Neese F. Theoretical spectroscopy of the Ni(II) intermediate states in the catalytic cycle and the activation of [NiFe] hydrogenases. Chembiochem : a European Journal of Chemical Biology. 14: 1898-905. PMID 23703916 DOI: 10.1002/Cbic.201300104 |
0.385 |
|
| 2013 |
Schweinfurth D, Krzystek J, Schapiro I, Demeshko S, Klein J, Telser J, Ozarowski A, Su CY, Meyer F, Atanasov M, Neese F, Sarkar B. Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study. Inorganic Chemistry. 52: 6880-92. PMID 23701709 DOI: 10.1021/Ic3026123 |
0.647 |
|
| 2013 |
Ye S, Geng CY, Shaik S, Neese F. Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: The case of C-H bond activation by non-heme iron(iv)-oxo cores Physical Chemistry Chemical Physics. 15: 8017-8030. PMID 23632340 DOI: 10.1039/C3Cp00080J |
0.703 |
|
| 2013 |
Maganas D, Roemelt M, Hävecker M, Trunschke A, Knop-Gericke A, Schlögl R, Neese F. First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin-orbit coupled configuration interaction approaches. Physical Chemistry Chemical Physics : Pccp. 15: 7260-76. PMID 23575467 DOI: 10.1039/C3Cp50709B |
0.455 |
|
| 2013 |
Krewald V, Neese F, Pantazis DA. On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalysts. Journal of the American Chemical Society. 135: 5726-39. PMID 23527603 DOI: 10.1021/Ja312552F |
0.642 |
|
| 2013 |
Ganyushin D, Neese F. A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors. The Journal of Chemical Physics. 138: 104113. PMID 23514471 DOI: 10.1063/1.4793736 |
0.426 |
|
| 2013 |
Sandhoefer B, Kossmann S, Neese F. Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformation. The Journal of Chemical Physics. 138: 104102. PMID 23514460 DOI: 10.1063/1.4792362 |
0.42 |
|
| 2013 |
Roemelt M, Neese F. Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function. The Journal of Physical Chemistry. A. 117: 3069-83. PMID 23510206 DOI: 10.1021/Jp3126126 |
0.434 |
|
| 2013 |
Cox N, Pantazis DA, Neese F, Lubitz W. Biological water oxidation. Accounts of Chemical Research. 46: 1588-96. PMID 23506074 DOI: 10.1021/Ar3003249 |
0.667 |
|
| 2013 |
Xue G, Geng C, Ye S, Fiedler AT, Neese F, Que L. Hydrogen-bonding effects on the reactivity of [X-Fe(III)-O-Fe(IV)â•O] (X = OH, F) complexes toward C-H bond cleavage. Inorganic Chemistry. 52: 3976-84. PMID 23496330 DOI: 10.1021/Ic3027896 |
0.663 |
|
| 2013 |
Kampa M, Pandelia ME, Lubitz W, van Gastel M, Neese F. A metal-metal bond in the light-induced state of [NiFe] hydrogenases with relevance to hydrogen evolution. Journal of the American Chemical Society. 135: 3915-25. PMID 23402569 DOI: 10.1021/Ja3115899 |
0.406 |
|
| 2013 |
Riplinger C, Neese F. An efficient and near linear scaling pair natural orbital based local coupled cluster method. The Journal of Chemical Physics. 138: 034106. PMID 23343267 DOI: 10.1063/1.4773581 |
0.417 |
|
| 2013 |
Petrenko T, Neese F. Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model. The Journal of Chemical Physics. 137: 234107. PMID 23267471 DOI: 10.1063/1.4771959 |
0.368 |
|
| 2013 |
Pandelia ME, Bykov D, Izsak R, Infossi P, Giudici-Orticoni MT, Bill E, Neese F, Lubitz W. Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy. Proceedings of the National Academy of Sciences of the United States of America. 110: 483-8. PMID 23267108 DOI: 10.1073/Pnas.1202575110 |
0.745 |
|
| 2013 |
Retegan M, Collomb MN, Neese F, Duboc C. A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit Physical Chemistry Chemical Physics. 15: 223-234. PMID 23160651 DOI: 10.1039/C2Cp42955A |
0.402 |
|
| 2013 |
Sandhoefer B, Neese F. One-electron contributions to the g-tensor for second-order Douglas-Kroll-Hess theory. The Journal of Chemical Physics. 137: 094102. PMID 22957550 DOI: 10.1063/1.4747454 |
0.361 |
|
| 2013 |
Liakos DG, Izsák R, Valeev EF, Neese F. What is the most efficient way to reach the canonical MP2 basis set limit? Molecular Physics. 111: 2653-2662. DOI: 10.1080/00268976.2013.824624 |
0.33 |
|
| 2013 |
Izsák R, Neese F. Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method Molecular Physics. 111: 1190-1195. DOI: 10.1080/00268976.2013.796071 |
0.359 |
|
| 2013 |
Atanasov M, Zadrozny JM, Long JR, Neese F. A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(ii) complexes with single-molecule magnet behavior Chemical Science. 4: 139-156. DOI: 10.1039/C2Sc21394J |
0.427 |
|
| 2013 |
Zadrozny JM, Atanasov M, Bryan AM, Lin CY, Rekken BD, Power PP, Neese F, Long JR. Slow magnetization dynamics in a series of two-coordinate iron(ii) complexes Chemical Science. 4: 125-138. DOI: 10.1039/C2Sc20801F |
0.378 |
|
| 2013 |
Schapiro I, Sivalingam K, Neese F. Assessment of n-electron valence state perturbation theory for vertical excitation energies Journal of Chemical Theory and Computation. 9: 3567-3580. DOI: 10.1021/ct400136y |
0.646 |
|
| 2013 |
Atanasov M, Surawatanawong P, Wieghardt K, Neese F. A theoretical study of zero-field splitting in Fe(IV)S 6 (S=1) and Fe(III)S 6 (S=1/2) core complexes, [Fe IV(Et 2dtc) 3-n(mnt) n] (n-1)- and [Fe III(Et 2dtc) 3-n(mnt) n] n- (n=0, 1, 2, 3): The origin of the magnetic anisotropy Coordination Chemistry Reviews. 257: 27-41. DOI: 10.1016/J.Ccr.2012.05.017 |
0.406 |
|
| 2013 |
DeBeer S, Neese F. X-Ray Spectroscopy Comprehensive Inorganic Chemistry Ii (Second Edition): From Elements to Applications. 9: 427-439. DOI: 10.1016/B978-0-08-097774-4.00918-9 |
0.44 |
|
| 2012 |
Sundararajan M, Neese F. Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin. Journal of Chemical Theory and Computation. 8: 563-74. PMID 26596605 DOI: 10.1021/Ct200401Q |
0.784 |
|
| 2012 |
Ye S, Neese F. How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis. Journal of Chemical Theory and Computation. 8: 2344-51. PMID 26588967 DOI: 10.1021/Ct300237F |
0.695 |
|
| 2012 |
Weber K, Krämer T, Shafaat HS, Weyhermüller T, Bill E, van Gastel M, Neese F, Lubitz W. A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation. Journal of the American Chemical Society. 134: 20745-55. PMID 23194246 DOI: 10.1021/Ja309563P |
0.405 |
|
| 2012 |
Dugan TR, Bill E, MacLeod KC, Christian GJ, Cowley RE, Brennessel WW, Ye S, Neese F, Holland PL. Reversible C-C bond formation between redox-active pyridine ligands in iron complexes. Journal of the American Chemical Society. 134: 20352-64. PMID 23181620 DOI: 10.1021/Ja305679M |
0.68 |
|
| 2012 |
McLaughlin MP, Retegan M, Bill E, Payne TM, Shafaat HS, Peña S, Sudhamsu J, Ensign AA, Crane BR, Neese F, Holland PL. Azurin as a protein scaffold for a low-coordinate nonheme iron site with a small-molecule binding pocket. Journal of the American Chemical Society. 134: 19746-57. PMID 23167247 DOI: 10.1021/Ja308346B |
0.394 |
|
| 2012 |
Atanasov M, Comba P, Helmle S, Müller D, Neese F. Zero-field splitting in a series of structurally related mononuclear Ni(II)-bispidine complexes. Inorganic Chemistry. 51: 12324-35. PMID 23102238 DOI: 10.1021/Ic3016047 |
0.347 |
|
| 2012 |
Argirevi? T, Riplinger C, Stubbe J, Neese F, Bennati M. ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase. Journal of the American Chemical Society. 134: 17661-70. PMID 23072506 DOI: 10.1021/Ja3071682 |
0.366 |
|
| 2012 |
Kampa M, Lubitz W, van Gastel M, Neese F. Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 1269-81. PMID 23053531 DOI: 10.1007/S00775-012-0941-9 |
0.458 |
|
| 2012 |
Shafaat HS, Weber K, Petrenko T, Neese F, Lubitz W. Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations. Inorganic Chemistry. 51: 11787-97. PMID 23039071 DOI: 10.1021/Ic3017276 |
0.374 |
|
| 2012 |
Rapatskiy L, Cox N, Savitsky A, Ames WM, Sander J, Nowaczyk MM, Rögner M, Boussac A, Neese F, Messinger J, Lubitz W. Detection of the water-binding sites of the oxygen-evolving complex of Photosystem II using W-band 17O electron-electron double resonance-detected NMR spectroscopy. Journal of the American Chemical Society. 134: 16619-34. PMID 22937979 DOI: 10.1021/Ja3053267 |
0.355 |
|
| 2012 |
Pantazis DA, Ames W, Cox N, Lubitz W, Neese F. Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state. Angewandte Chemie (International Ed. in English). 51: 9935-40. PMID 22907906 DOI: 10.1002/Anie.201204705 |
0.595 |
|
| 2012 |
Maganas D, Krzystek J, Ferentinos E, Whyte AM, Robertson N, Psycharis V, Terzis A, Neese F, Kyritsis P. Investigating magnetostructural correlations in the pseudooctahedral trans-[Ni(II){(OPPh2)(EPPh2)N}2(sol)2] complexes (E = S, Se; sol = DMF, THF) by magnetometry, HFEPR, and ab initio quantum chemistry. Inorganic Chemistry. 51: 7218-31. PMID 22697407 DOI: 10.1021/Ic300453Y |
0.463 |
|
| 2012 |
Lancaster KM, Zaballa ME, Sproules S, Sundararajan M, DeBeer S, Richards JH, Vila AJ, Neese F, Gray HB. Outer-sphere contributions to the electronic structure of type zero copper proteins. Journal of the American Chemical Society. 134: 8241-53. PMID 22563915 DOI: 10.1021/Ja302190R |
0.799 |
|
| 2012 |
Westphal A, Broda H, Kurz P, Neese F, Tuczek F. Magnetic circular dichroism spectrum of the molybdenum(V) complex [Mo(O)Cl3dppe]: C-term signs and intensities for multideterminant excited doublet states. Inorganic Chemistry. 51: 5748-63. PMID 22548628 DOI: 10.1021/Ic300201T |
0.622 |
|
| 2012 |
Ye S, Riplinger C, Hansen A, Krebs C, Bollinger JM, Neese F. Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 6555-67. PMID 22511515 DOI: 10.1002/Chem.201102829 |
0.704 |
|
| 2012 |
Liakos DG, Neese F. Improved correlation energy extrapolation schemes based on local pair natural orbital methods. The Journal of Physical Chemistry. A. 116: 4801-16. PMID 22489633 DOI: 10.1021/Jp302096V |
0.384 |
|
| 2012 |
Nesterov V, Özbolat-Schön A, Schnakenburg G, Shi L, Cangönül A, van Gastel M, Neese F, Streubel R. An unusal case of facile non-degenerate P-C bond making and breaking. Chemistry, An Asian Journal. 7: 1708-12. PMID 22488865 DOI: 10.1002/Asia.201200161 |
0.326 |
|
| 2012 |
Bykov D, Neese F. Reductive activation of the heme iron-nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical study. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 741-60. PMID 22454108 DOI: 10.1007/S00775-012-0893-0 |
0.411 |
|
| 2012 |
Huntington LM, Hansen A, Neese F, Nooijen M. Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems. The Journal of Chemical Physics. 136: 064101. PMID 22360163 DOI: 10.1063/1.3682325 |
0.677 |
|
| 2012 |
Desrochers PJ, Sutton CA, Abrams ML, Ye S, Neese F, Telser J, Ozarowski A, Krzystek J. Electronic structure of nickel(II) and zinc(II) borohydrides from spectroscopic measurements and computational modeling. Inorganic Chemistry. 51: 2793-805. PMID 22335547 DOI: 10.1021/Ic201775C |
0.71 |
|
| 2012 |
Torres-Alacan J, Krahe O, Filippou AC, Neese F, Schwarzer D, Vöhringer P. The photochemistry of [Fe IIIN 3(cyclam-ac)]PF 6 at 266 nm Chemistry - a European Journal. 18: 3043-3055. PMID 22298314 DOI: 10.1002/Chem.201103294 |
0.37 |
|
| 2012 |
Vennekate H, Schwarzer D, Torres-Alacan J, Krahe O, Filippou AC, Neese F, Vöhringer P. Ultrafast primary processes of an iron-(III) azido complex in solution induced with 266 nm light Physical Chemistry Chemical Physics. 14: 6165-6172. PMID 22297268 DOI: 10.1039/C2Cp23435A |
0.386 |
|
| 2012 |
Hansen A, Liakos DG, Neese F. Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals. The Journal of Chemical Physics. 135: 214102. PMID 22149774 DOI: 10.1063/1.3663855 |
0.421 |
|
| 2012 |
Roemelt M, Beckwith MA, Duboc C, Collomb MN, Neese F, DeBeer S. Manganese K-edge X-ray absorption spectroscopy as a probe of the metal-ligand interactions in coordination compounds. Inorganic Chemistry. 51: 680-7. PMID 22145735 DOI: 10.1021/Ic202229B |
0.6 |
|
| 2012 |
Izsák R, Neese F. An overlap fitted chain of spheres exchange method. The Journal of Chemical Physics. 135: 144105. PMID 22010696 DOI: 10.1063/1.3646921 |
0.705 |
|
| 2012 |
Kollmar C, Neese F. The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methods. The Journal of Chemical Physics. 135: 064103. PMID 21842922 DOI: 10.1063/1.3618720 |
0.367 |
|
| 2012 |
Izsák R, Hansen A, Neese F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molecular Physics. 110: 2413-2417. DOI: 10.1080/00268976.2012.687466 |
0.322 |
|
| 2012 |
Maekawa M, Römelt M, Daniliuc CG, Jones PG, White PS, Neese F, Walter MD. Reactivity studies on [Cp′MnX(thf)] 2: Manganese amide and polyhydride synthesis Chemical Science. 3: 2972-2979. DOI: 10.1039/C2Sc20737K |
0.405 |
|
| 2012 |
Christian GJ, Ye S, Neese F. Oxygen activation in extradiol catecholate dioxygenases – a density functional study Chemical Science. 3: 1600. DOI: 10.1039/C2Sc00754A |
0.365 |
|
| 2012 |
Thiessen A, Wettach H, Meerholz K, Neese F, Höger S, Hertel D. Control of electronic properties of triphenylene by substitution Organic Electronics: Physics, Materials, Applications. 13: 71-83. DOI: 10.1016/J.Orgel.2011.10.005 |
0.342 |
|
| 2012 |
Pantazis DA, Neese F. All-electron scalar relativistic basis sets for the 6p elements Theoretical Chemistry Accounts. 131: 1-7. DOI: 10.1007/S00214-012-1292-X |
0.36 |
|
| 2012 |
Domingo A, Carvajal MA, de Graaf C, Sivalingam K, Neese F, Angeli C. Metal-to-metal charge-transfer transitions: Reliable excitation energies from ab initio calculations Theoretical Chemistry Accounts. 131: 1-13. DOI: 10.1007/S00214-012-1264-1 |
0.382 |
|
| 2012 |
Atanasov M, Ganyushin D, Sivalingam K, Neese F. A modern first-principles view on ligand field theory through the eyes of correlated multireference wavefunctions Structure and Bonding. 143: 149-220. DOI: 10.1007/430_2011_57 |
0.305 |
|
| 2012 |
Cowley RE, Christian GJ, Brennessel WW, Neese F, Holland PL. A reduced (β-diketiminato)iron complex with end-on and side-on nitriles: Strong backbonding or ligand non-innocence? European Journal of Inorganic Chemistry. 479-483. DOI: 10.1002/Ejic.201100787 |
0.367 |
|
| 2012 |
Benkhäuser-Schunk C, Wezisla B, Urbahn K, Kiehne U, Daniels J, Schnakenburg G, Neese F, Lützen A. Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger’s Base Derivatives: Part II Chempluschem. 77: 396-403. DOI: 10.1002/Cplu.201200029 |
0.323 |
|
| 2012 |
Pantazis DA, Ames W, Cox N, Lubitz W, Neese F. Back Cover: Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen-Evolving Complex of Photosystem II in the S2State (Angew. Chem. Int. Ed. 39/2012) Angewandte Chemie International Edition. 51: 9942-9942. DOI: 10.1002/Anie.201206873 |
0.306 |
|
| 2011 |
Liakos DG, Neese F. Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core Revisited. Journal of Chemical Theory and Computation. 7: 1511-23. PMID 26610142 DOI: 10.1021/Ct1006949 |
0.456 |
|
| 2011 |
Neese F, Valeev EF. Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? Journal of Chemical Theory and Computation. 7: 33-43. PMID 26606216 DOI: 10.1021/Ct100396Y |
0.354 |
|
| 2011 |
Lancaster KM, Roemelt M, Ettenhuber P, Hu Y, Ribbe MW, Neese F, Bergmann U, DeBeer S. X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor. Science (New York, N.Y.). 334: 974-7. PMID 22096198 DOI: 10.1126/Science.1206445 |
0.585 |
|
| 2011 |
Riplinger C, Neese F. The reaction mechanism of Cytochrome P450 NO reductase: a detailed quantum mechanics/molecular mechanics study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3192-203. PMID 22095732 DOI: 10.1002/Cphc.201100523 |
0.352 |
|
| 2011 |
Ames W, Pantazis DA, Krewald V, Cox N, Messinger J, Lubitz W, Neese F. Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions. Journal of the American Chemical Society. 133: 19743-57. PMID 22092013 DOI: 10.1021/Ja2041805 |
0.659 |
|
| 2011 |
Surawatanawong P, Sproules S, Neese F, Wieghardt K. Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1-, 2-, 3-; L = dithiolene). Inorganic Chemistry. 50: 12064-74. PMID 22050187 DOI: 10.1021/Ic201565D |
0.382 |
|
| 2011 |
Chandrasekaran P, Stieber SC, Collins TJ, Que L, Neese F, DeBeer S. Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory. Dalton Transactions (Cambridge, England : 2003). 40: 11070-9. PMID 21956429 DOI: 10.1039/C1Dt11331C |
0.622 |
|
| 2011 |
Rota JB, Knecht S, Fleig T, Ganyushin D, Saue T, Neese F, Bolvin H. Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods. The Journal of Chemical Physics. 135: 114106. PMID 21950849 DOI: 10.1063/1.3636084 |
0.41 |
|
| 2011 |
Gennari M, Retegan M, DeBeer S, Pécaut J, Neese F, Collomb MN, Duboc C. Experimental and computational investigation of thiolate alkylation in Ni(II) and Zn(II) complexes: role of the metal on the sulfur nucleophilicity. Inorganic Chemistry. 50: 10047-55. PMID 21932763 DOI: 10.1021/Ic200899W |
0.597 |
|
| 2011 |
Kollmar C, Neese F. An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional. The Journal of Chemical Physics. 135: 084102. PMID 21895154 DOI: 10.1063/1.3624567 |
0.396 |
|
| 2011 |
Maganas D, Sottini S, Kyritsis P, Groenen EJ, Neese F. Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods. Inorganic Chemistry. 50: 8741-54. PMID 21848258 DOI: 10.1021/Ic200299Y |
0.461 |
|
| 2011 |
Antony J, Grimme S, Liakos DG, Neese F. Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods. The Journal of Physical Chemistry. A. 115: 11210-20. PMID 21842894 DOI: 10.1021/Jp203963F |
0.396 |
|
| 2011 |
Cox N, Ames W, Epel B, Kulik LV, Rapatskiy L, Neese F, Messinger J, Wieghardt K, Lubitz W. Electronic structure of a weakly antiferromagnetically coupled Mn(II)Mn(III) model relevant to manganese proteins: a combined EPR, 55Mn-ENDOR, and DFT study. Inorganic Chemistry. 50: 8238-51. PMID 21834536 DOI: 10.1021/Ic200767E |
0.413 |
|
| 2011 |
Beckwith MA, Roemelt M, Collomb MN, DuBoc C, Weng TC, Bergmann U, Glatzel P, Neese F, DeBeer S. Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions. Inorganic Chemistry. 50: 8397-409. PMID 21805960 DOI: 10.1021/Ic200970T |
0.644 |
|
| 2011 |
Atanasov M, Ganyushin D, Pantazis DA, Sivalingam K, Neese F. Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes. Inorganic Chemistry. 50: 7460-77. PMID 21744845 DOI: 10.1021/Ic200196K |
0.656 |
|
| 2011 |
Gennari M, Pécaut J, DeBeer S, Neese F, Collomb MN, Duboc C. A fully delocalized mixed-valence bis-μ(thiolato) dicopper complex: a structural and functional model of the biological CuA center. Angewandte Chemie (International Ed. in English). 50: 5662-6. PMID 21557415 DOI: 10.1002/Anie.201100605 |
0.573 |
|
| 2011 |
Neese F, Liakos DG, Ye S. Correlated wavefunction methods in bioinorganic chemistry. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 16: 821-9. PMID 21541855 DOI: 10.1007/S00775-011-0787-6 |
0.69 |
|
| 2011 |
Gennari M, Orio M, Pécaut J, Bothe E, Neese F, Collomb MN, Duboc C. Influence of mixed thiolate/thioether versus dithiolate coordination on the accessibility of the uncommon +I and +III oxidation states for the nickel ion: an experimental and computational study. Inorganic Chemistry. 50: 3707-16. PMID 21428312 DOI: 10.1021/Ic200063D |
0.429 |
|
| 2011 |
Su JH, Cox N, Ames W, Pantazis DA, Rapatskiy L, Lohmiller T, Kulik LV, Dorlet P, Rutherford AW, Neese F, Boussac A, Lubitz W, Messinger J. The electronic structures of the S(2) states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol. Biochimica Et Biophysica Acta. 1807: 829-40. PMID 21406177 DOI: 10.1016/J.Bbabio.2011.03.002 |
0.646 |
|
| 2011 |
Cox N, Rapatskiy L, Su JH, Pantazis DA, Sugiura M, Kulik L, Dorlet P, Rutherford AW, Neese F, Boussac A, Lubitz W, Messinger J. Effect of Ca2+/Sr2+ substitution on the electronic structure of the oxygen-evolving complex of photosystem II: a combined multifrequency EPR, 55Mn-ENDOR, and DFT study of the S2 state. Journal of the American Chemical Society. 133: 3635-48. PMID 21341708 DOI: 10.1021/Ja110145V |
0.636 |
|
| 2011 |
Atanasov M, Delley B, Neese F, Tregenna-Piggott PL, Sigrist M. Theoretical insights into the magnetostructural correlations in Mn3-based single-molecule magnets. Inorganic Chemistry. 50: 2112-24. PMID 21332211 DOI: 10.1021/Ic1023482 |
0.413 |
|
| 2011 |
Neese F, Pantazis DA. What is not required to make a single molecule magnet. Faraday Discussions. 148: 229-38; discussion 2. PMID 21322486 DOI: 10.1039/C005256F |
0.611 |
|
| 2011 |
Radoul M, Bykov D, Rinaldo S, Cutruzzolà F, Neese F, Goldfarb D. Dynamic hydrogen-bonding network in the distal pocket of the nitrosyl complex of Pseudomonas aeruginosa cd1 nitrite reductase. Journal of the American Chemical Society. 133: 3043-55. PMID 21309511 DOI: 10.1021/Ja109688W |
0.351 |
|
| 2011 |
Petrenko T, Kossmann S, Neese F. Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization. The Journal of Chemical Physics. 134: 054116. PMID 21303101 DOI: 10.1063/1.3533441 |
0.405 |
|
| 2011 |
Ye S, Neese F. Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state. Proceedings of the National Academy of Sciences of the United States of America. 108: 1228-33. PMID 21220293 DOI: 10.1073/Pnas.1008411108 |
0.693 |
|
| 2011 |
Kossmann S, Neese F. Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 method. The Journal of Physical Chemistry. A. 114: 11768-81. PMID 20931951 DOI: 10.1021/Jp105647C |
0.378 |
|
| 2011 |
Geng C, Ye S, Neese F. Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexes. Angewandte Chemie (International Ed. in English). 49: 5717-20. PMID 20629002 DOI: 10.1002/Anie.201001850 |
0.62 |
|
| 2011 |
Maurice R, Sivalingam K, Ganyushin D, Guihéry N, De Graaf C, Neese F. Theoretical determination of the zero-field splitting in copper acetate monohydrate Inorganic Chemistry. 50: 6229-6236. DOI: 10.1021/Ic200506Q |
0.366 |
|
| 2011 |
Pantazis DA, Neese F. All-electron scalar relativistic basis sets for the actinides Journal of Chemical Theory and Computation. 7: 677-684. DOI: 10.1021/Ct100736B |
0.386 |
|
| 2011 |
Neese F. The ORCA program system Wires Computational Molecular Science. 2: 73-78. DOI: 10.1002/Wcms.81 |
0.376 |
|
| 2010 |
Anoop A, Thiel W, Neese F. A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. Journal of Chemical Theory and Computation. 6: 3137-44. PMID 26616776 DOI: 10.1021/Ct100337M |
0.573 |
|
| 2010 |
Kossmann S, Neese F. Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method. Journal of Chemical Theory and Computation. 6: 2325-38. PMID 26613489 DOI: 10.1021/Ct100199K |
0.377 |
|
| 2010 |
Liakos DG, Hansen A, Neese F. Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods. Journal of Chemical Theory and Computation. 7: 76-87. PMID 26606220 DOI: 10.1021/Ct100445S |
0.424 |
|
| 2010 |
Lassalle-Kaiser B, Hureau C, Pantazis DA, Pushkar Y, Guillot R, Yachandra VK, Yano J, Neese F, Anxolabéhère-Mallart E. Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation. Energy & Environmental Science. 3: 924-938. PMID 24772190 DOI: 10.1039/B926990H |
0.614 |
|
| 2010 |
van Slageren J, Piligkos S, Neese F. Magnetic circular dichroism spectroscopy on the Cr₈ antiferromagnetic ring. Dalton Transactions (Cambridge, England : 2003). 39: 4999-5004. PMID 21491661 DOI: 10.1039/B925028J |
0.334 |
|
| 2010 |
Bykov D, Neese F. Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 16: 417-30. PMID 21125303 DOI: 10.1007/S00775-010-0739-6 |
0.338 |
|
| 2010 |
Woertink JS, Tian L, Maiti D, Lucas HR, Himes RA, Karlin KD, Neese F, Würtele C, Holthausen MC, Bill E, Sundermeyer J, Schindler S, Solomon EI. Spectroscopic and computational studies of an end-on bound superoxo-Cu(II) complex: geometric and electronic factors that determine the ground state. Inorganic Chemistry. 49: 9450-9. PMID 20857998 DOI: 10.1021/Ic101138U |
0.542 |
|
| 2010 |
Duboc C, Ganyushin D, Sivalingam K, Collomb MN, Neese F. Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches Journal of Physical Chemistry A. 114: 10750-10758. PMID 20828179 DOI: 10.1021/Jp107823S |
0.449 |
|
| 2010 |
Kochem A, Orio M, Jarjayes O, Neese F, Thomas F. Unsymmetrical one-electron oxidized Ni(II)-bis(salicylidene) complexes: a protonation-induced shift of the oxidation site. Chemical Communications (Cambridge, England). 46: 6765-7. PMID 20717604 DOI: 10.1039/C0Cc01775B |
0.358 |
|
| 2010 |
Lee N, Petrenko T, Bergmann U, Neese F, DeBeer S. Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy. Journal of the American Chemical Society. 132: 9715-27. PMID 20578760 DOI: 10.1021/Ja101281E |
0.634 |
|
| 2010 |
Gennari M, Orio M, Pécaut J, Neese F, Collomb MN, Duboc C. Reversible apical coordination of imidazole between the Ni(III) and Ni(II) oxidation states of a dithiolate complex: A process related to the Ni superoxide dismutase Inorganic Chemistry. 49: 6399-6401. PMID 20553029 DOI: 10.1021/Ic100945N |
0.369 |
|
| 2010 |
Radoul M, Sundararajan M, Potapov A, Riplinger C, Neese F, Goldfarb D. Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations. Physical Chemistry Chemical Physics : Pccp. 12: 7276-89. PMID 20490401 DOI: 10.1039/C000652A |
0.78 |
|
| 2010 |
Vancoillie S, Chalupský J, Ryde U, Solomon EI, Pierloot K, Neese F, Rulísek L. Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases. The Journal of Physical Chemistry. B. 114: 7692-702. PMID 20469875 DOI: 10.1021/Jp103098R |
0.559 |
|
| 2010 |
Maganas D, Grigoropoulos A, Staniland SS, Chatziefthimiou SD, Harrison A, Robertson N, Kyritsis P, Neese F. Tetrahedral and square planar Ni[(SPR(2))(2)N](2) complexes, R = Ph & (i)Pr revisited: experimental and theoretical analysis of interconversion pathways, structural preferences, and spin delocalization. Inorganic Chemistry. 49: 5079-93. PMID 20462270 DOI: 10.1021/Ic100163G |
0.357 |
|
| 2010 |
McNaughton RL, Roemelt M, Chin JM, Schrock RR, Neese F, Hoffman BM. Experimental and theoretical EPR study of Jahn-Teller-active [HIPTN(3)N]MoL complexes (L = N(2), CO, NH(3)). Journal of the American Chemical Society. 132: 8645-56. PMID 20429559 DOI: 10.1021/Ja1004619 |
0.39 |
|
| 2010 |
Orio M, Jarjayes O, Kanso H, Philouze C, Neese F, Thomas F. X-ray structures of copper(II) and nickel(II) radical salen complexes: the preference of galactose oxidase for copper(II). Angewandte Chemie (International Ed. in English). 49: 4989-92. PMID 20419723 DOI: 10.1002/Anie.201001040 |
0.3 |
|
| 2010 |
Pantazis DA, Krewald V, Orio M, Neese F. Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism. Dalton Transactions (Cambridge, England : 2003). 39: 4959-67. PMID 20419188 DOI: 10.1039/C001286F |
0.624 |
|
| 2010 |
Ganyushin D, Gilka N, Taylor PR, Marian CM, Neese F. The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. The Journal of Chemical Physics. 132: 144111. PMID 20405989 DOI: 10.1063/1.3367718 |
0.39 |
|
| 2010 |
Grote D, Finke C, Kossmann S, Neese F, Sander W. 3,4,5,6-Tetrafluorophenylnitren-2-yl: a ground-state quartet triradical. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 4496-506. PMID 20232440 DOI: 10.1002/Chem.200903285 |
0.322 |
|
| 2010 |
Ye S, Price JC, Barr EW, Green MT, Bollinger JM, Krebs C, Neese F. Cryoreduction of the NO-adduct of taurine:alpha-ketoglutarate dioxygenase (TauD) yields an elusive {FeNO}(8) species. Journal of the American Chemical Society. 132: 4739-51. PMID 20218714 DOI: 10.1021/Ja909715G |
0.686 |
|
| 2010 |
Ye S, Neese F. The unusual electronic structure of dinitrosyl iron complexes. Journal of the American Chemical Society. 132: 3646-7. PMID 20196538 DOI: 10.1021/Ja9091616 |
0.689 |
|
| 2010 |
Debeer George S, Neese F. Calibration of scalar relativistic density functional theory for the calculation of sulfur K-edge X-ray absorption spectra. Inorganic Chemistry. 49: 1849-53. PMID 20092349 DOI: 10.1021/Ic902202S |
0.405 |
|
| 2010 |
Ye S, Neese F. Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory. Inorganic Chemistry. 49: 772-4. PMID 20050628 DOI: 10.1021/Ic902365A |
0.674 |
|
| 2010 |
Ye S, Neese F, Ozarowski A, Smirnov D, Krzystek J, Telser J, Liao JH, Hung CH, Chu WC, Tsai YF, Wang RC, Chen KY, Hsu HF. Family of V(III)-tristhiolato complexes relevant to functional models of vanadium nitrogenase: synthesis and electronic structure investigations by means of high-frequency and -field electron paramagnetic resonance coupled to quantum chemical computations. Inorganic Chemistry. 49: 977-88. PMID 20028109 DOI: 10.1021/Ic9017745 |
0.706 |
|
| 2010 |
Orio M, Philouze C, Jarjayes O, Neese F, Thomas F. Spin interaction in octahedral zinc complexes of mono- and diradical Schiff and mannich bases. Inorganic Chemistry. 49: 646-58. PMID 20000450 DOI: 10.1021/Ic901846U |
0.404 |
|
| 2010 |
Liakos DG, Ganyushin D, Neese F. A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexes. Inorganic Chemistry. 48: 10572-80. PMID 19845329 DOI: 10.1021/Ic901063Y |
0.413 |
|
| 2010 |
Kollmar C, Neese F. The coupled electron pair approximation: variational formulation and spin adaptation Molecular Physics. 108: 2449-2458. DOI: 10.1080/00268976.2010.496743 |
0.36 |
|
| 2010 |
Hegele P, Santhamma B, Schnakenburg G, Fröhlich R, Kataeva O, Nieger M, Kotsis K, Neese F, Dötz KH. Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration Organometallics. 29: 6172-6185. DOI: 10.1021/Om100257X |
0.323 |
|
| 2010 |
Neese F, Ames W, Christian G, Kampa M, Liakos DG, Pantazis DA, Roemelt M, Surawatanawong P, Shengfa YE. Dealing with complexity in open-shell transition metal chemistry from a theoretical perspective. Reaction pathways, bonding, spectroscopy, and magnetic properties Advances in Inorganic Chemistry. 62: 301-349. DOI: 10.1016/S0898-8838(10)62008-9 |
0.39 |
|
| 2010 |
Duboc C, Collomb MN, Neese F. Understanding the zero-field splitting of mononuclear manganese(II) complexes from combined EPR spectroscopy and quantum chemistry Applied Magnetic Resonance. 37: 229-245. DOI: 10.1007/S00723-009-0085-4 |
0.355 |
|
| 2009 |
Pantazis DA, Neese F. All-Electron Scalar Relativistic Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation. 5: 2229-38. PMID 26616609 DOI: 10.1021/Ct900090F |
0.615 |
|
| 2009 |
Neese F, Schwabe T, Kossmann S, Schirmer B, Grimme S. Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics. Journal of Chemical Theory and Computation. 5: 3060-73. PMID 26609985 DOI: 10.1021/Ct9003299 |
0.421 |
|
| 2009 |
Gansäuer A, Fleckhaus A, Lafont MA, Okkel A, Kotsis K, Anoop A, Neese F. Catalysis via homolytic substitutions with C-O and Ti-O bonds: oxidative additions and reductive eliminations in single electron steps. Journal of the American Chemical Society. 131: 16989-99. PMID 19919150 DOI: 10.1021/Ja907817Y |
0.335 |
|
| 2009 |
Gauss J, Kállay M, Neese F. Calculation of electronic g-tensors using coupled cluster theory. The Journal of Physical Chemistry. A. 113: 11541-9. PMID 19848425 DOI: 10.1021/Jp9028535 |
0.592 |
|
| 2009 |
Baffert C, Orio M, Pantazis DA, Duboc C, Blackman AG, Blondin G, Neese F, Deronzier A, Collomb MN. Trinuclear terpyridine frustrated spin system with a Mn(IV)3O4 core: synthesis, physical characterization, and quantum chemical modeling of its magnetic properties. Inorganic Chemistry. 48: 10281-8. PMID 19795871 DOI: 10.1021/Ic901409Y |
0.634 |
|
| 2009 |
Orio M, Pantazis DA, Petrenko T, Neese F. Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory. Inorganic Chemistry. 48: 7251-60. PMID 19722694 DOI: 10.1021/Ic9005899 |
0.635 |
|
| 2009 |
Neese F, Hansen A, Liakos DG. Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. The Journal of Chemical Physics. 131: 064103. PMID 19691374 DOI: 10.1063/1.3173827 |
0.419 |
|
| 2009 |
Pantazis DA, Orio M, Petrenko T, Zein S, Lubitz W, Messinger J, Neese F. Structure of the oxygen-evolving complex of photosystem II: information on the S(2) state through quantum chemical calculation of its magnetic properties. Physical Chemistry Chemical Physics : Pccp. 11: 6788-98. PMID 19639153 DOI: 10.1039/B907038A |
0.657 |
|
| 2009 |
Astashkin AV, Klein EL, Ganyushin D, Johnson-Winters K, Neese F, Kappler U, Enemark JH. Exchangeable oxygens in the vicinity of the molybdenum center of the high-pH form of sulfite oxidase and sulfite dehydrogenase. Physical Chemistry Chemical Physics : Pccp. 11: 6733-42. PMID 19639147 DOI: 10.1039/B907029J |
0.336 |
|
| 2009 |
Sundararajan M, Ganyushin D, Ye S, Neese F. Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes. Dalton Transactions (Cambridge, England : 2003). 6021-36. PMID 19623403 DOI: 10.1039/B902743B |
0.829 |
|
| 2009 |
Riplinger C, Kao JP, Rosen GM, Kathirvelu V, Eaton GR, Eaton SS, Kutateladze A, Neese F. Interaction of radical pairs through-bond and through-space: scope and limitations of the point-dipole approximation in electron paramagnetic resonance spectroscopy. Journal of the American Chemical Society. 131: 10092-106. PMID 19621964 DOI: 10.1021/Ja901150J |
0.403 |
|
| 2009 |
Vancoillie S, Rulísek L, Neese F, Pierloot K. Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations. The Journal of Physical Chemistry. A. 113: 6149-57. PMID 19413285 DOI: 10.1021/Jp900822V |
0.379 |
|
| 2009 |
Klein EL, Astashkin AV, Ganyushin D, Riplinger C, Johnson-Winters K, Neese F, Enemark JH. Direct detection and characterization of chloride in the active site of the low-pH form of sulfite oxidase using electron spin echo envelope modulation spectroscopy, isotopic labeling, and density functional theory calculations. Inorganic Chemistry. 48: 4743-52. PMID 19402624 DOI: 10.1021/Ic801787S |
0.412 |
|
| 2009 |
Cowley RE, Bill E, Neese F, Brennessel WW, Holland PL. Iron(II) complexes with redox-active tetrazene (RNNNNR) ligands. Inorganic Chemistry. 48: 4828-36. PMID 19397284 DOI: 10.1021/Ic900001Y |
0.426 |
|
| 2009 |
Pantazis DA, Orio M, Petrenko T, Zein S, Bill E, Lubitz W, Messinger J, Neese F. A new quantum chemical approach to the magnetic properties of oligonuclear transition-metal complexes: application to a model for the tetranuclear manganese cluster of photosystem II. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 5108-23. PMID 19326375 DOI: 10.1002/Chem.200802456 |
0.669 |
|
| 2009 |
Neese F, Wennmohs F, Hansen A. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. The Journal of Chemical Physics. 130: 114108. PMID 19317532 DOI: 10.1063/1.3086717 |
0.423 |
|
| 2009 |
Neese F, Hansen A, Wennmohs F, Grimme S. Accurate theoretical chemistry with coupled pair models. Accounts of Chemical Research. 42: 641-8. PMID 19296607 DOI: 10.1021/Ar800241T |
0.373 |
|
| 2009 |
Ye S, Neese F. Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers. Current Opinion in Chemical Biology. 13: 89-98. PMID 19272830 DOI: 10.1016/J.Cbpa.2009.02.007 |
0.659 |
|
| 2009 |
Cirera J, Ruiz E, Alvarez S, Neese F, Kortus J. How to build molecules with large magnetic anisotropy. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 4078-87. PMID 19248077 DOI: 10.1002/Chem.200801608 |
0.346 |
|
| 2009 |
Orio M, Pantazis DA, Neese F. Density functional theory. Photosynthesis Research. 102: 443-53. PMID 19238578 DOI: 10.1007/S11120-009-9404-8 |
0.621 |
|
| 2009 |
Piligkos S, Weihe H, Bill E, Neese F, El Mkami H, Smith GM, Collison D, Rajaraman G, Timco GA, Winpenny RE, McInnes EJ. EPR spectroscopy of a family of Cr(III) 7M(II) (M = Cd, Zn, Mn, Ni) "wheels": studies of isostructural compounds with different spin ground states. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 3152-67. PMID 19199301 DOI: 10.1002/Chem.200801895 |
0.556 |
|
| 2009 |
Krahe O, Neese F, Streubel R. The quest for ring opening of oxaphosphirane complexes: a coupled-cluster and density functional study of CH(3)PO isomers and their Cr(CO)(5) complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 2594-601. PMID 19191232 DOI: 10.1002/Chem.200801494 |
0.356 |
|
| 2009 |
Römelt M, Ye S, Neese F. Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals. Inorganic Chemistry. 48: 784-5. PMID 19102678 DOI: 10.1021/Ic801535V |
0.664 |
|
| 2009 |
Romain S, Duboc C, Neese F, Rivière E, Hanton LR, Blackman AG, Philouze C, Leprêtre JC, Deronzier A, Collomb MN. An unusual stable mononuclear Mn(III) bis-terpyridine complex exhibiting Jahn-Teller compression: electrochemical synthesis, physical characterisation and theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 980-8. PMID 19065688 DOI: 10.1002/Chem.200801442 |
0.419 |
|
| 2009 |
Guihéry N, Robert V, Neese F. Ab initio study of intriguing coordination complexes: a metal field theory picture. The Journal of Physical Chemistry. A. 112: 12975-9. PMID 18811129 DOI: 10.1021/Jp803313X |
0.338 |
|
| 2009 |
DeBeer George S, Petrenko T, Neese F. Prediction of iron K-edge absorption spectra using time-dependent density functional theory. The Journal of Physical Chemistry. A. 112: 12936-43. PMID 18698746 DOI: 10.1021/Jp803174M |
0.441 |
|
| 2009 |
Petrenko T, Krylova O, Neese F, Sokolowski M. Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study New Journal of Physics. 11: 015001. DOI: 10.1088/1367-2630/11/1/015001 |
0.392 |
|
| 2009 |
Neese F, Wennmohs F, Hansen A, Becker U. Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange Chemical Physics. 356: 98-109. DOI: 10.1016/J.Chemphys.2008.10.036 |
0.355 |
|
| 2009 |
Piligkos S, Slep LD, Weyhermüller T, Chaudhuri P, Bill E, Neese F. Magnetic circular dichroism spectroscopy of weakly exchange coupled transition metal dimers: A model study Coordination Chemistry Reviews. 253: 2352-2362. DOI: 10.1016/J.Ccr.2008.10.014 |
0.357 |
|
| 2009 |
Neese F. Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling Coordination Chemistry Reviews. 253: 526-563. DOI: 10.1016/J.Ccr.2008.05.014 |
0.43 |
|
| 2008 |
Bühl M, Reimann C, Pantazis DA, Bredow T, Neese F. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation. 4: 1449-59. PMID 26621431 DOI: 10.1021/ct800172j |
0.573 |
|
| 2008 |
Pantazis DA, Chen XY, Landis CR, Neese F. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. Journal of Chemical Theory and Computation. 4: 908-19. PMID 26621232 DOI: 10.1021/Ct800047T |
0.622 |
|
| 2008 |
Ye S, Tuttle T, Bill E, Simkhovich L, Gross Z, Thiel W, Neese F. The electronic structure of iron corroles: A combined experimental and quantum chemical study Chemistry - a European Journal. 14: 10839-10851. PMID 18956397 DOI: 10.1002/Chem.200801265 |
0.748 |
|
| 2008 |
Zein S, Neese F. Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes. The Journal of Physical Chemistry. A. 112: 7976-83. PMID 18681414 DOI: 10.1021/jp804062a |
0.324 |
|
| 2008 |
Berry JF, DeBeer George S, Neese F. Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trends. Physical Chemistry Chemical Physics : Pccp. 10: 4361-74. PMID 18654674 DOI: 10.1039/B801803K |
0.426 |
|
| 2008 |
Altun A, Kumar D, Neese F, Thiel W. Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam). The Journal of Physical Chemistry. A. 112: 12904-10. PMID 18543897 DOI: 10.1021/Jp802092W |
0.53 |
|
| 2008 |
Duboc C, Collomb MN, Pécaut J, Deronzier A, Neese F. Definition of magneto-structural correlations for the MnII ion. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 6498-509. PMID 18543265 DOI: 10.1002/Chem.200800426 |
0.391 |
|
| 2008 |
Ganyushin D, Neese F. First-principles calculations of magnetic circular dichroism spectra. The Journal of Chemical Physics. 128: 114117. PMID 18361564 DOI: 10.1063/1.2894297 |
0.426 |
|
| 2008 |
Sander W, Grote D, Kossmann S, Neese F. 2,3,5,6-Tetrafluorophenylnitren-4-yl: electron paramagnetic resonance spectroscopic characterization of a quartet-ground-state nitreno radical. Journal of the American Chemical Society. 130: 4396-403. PMID 18327939 DOI: 10.1021/Ja078171S |
0.405 |
|
| 2008 |
Scheifele Q, Riplinger C, Neese F, Weihe H, Barra AL, Juranyi F, Podlesnyak A, Tregenna-Piggott PL. Spectroscopic and theoretical study of a mononuclear manganese(III) complex exhibiting a tetragonally compressed geometry. Inorganic Chemistry. 47: 439-47. PMID 18095674 DOI: 10.1021/Ic701665U |
0.373 |
|
| 2008 |
Zein S, Duboc C, Lubitz W, Neese F. A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds Inorganic Chemistry. 47: 134-142. PMID 18072763 DOI: 10.1021/Ic701293N |
0.417 |
|
| 2008 |
Zein S, Kulik LV, Yano J, Kern J, Pushkar Y, Zouni A, Yachandra VK, Lubitz W, Neese F, Messinger J. Focusing the view on nature's water-splitting catalyst. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences. 363: 1167-77; discussion . PMID 17989003 DOI: 10.1098/Rstb.2007.2212 |
0.325 |
|
| 2008 |
Petrenko T, Neese F. Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy. The Journal of Chemical Physics. 127: 164319. PMID 17979350 DOI: 10.1063/1.2770706 |
0.403 |
|
| 2008 |
Neese F. Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory. The Journal of Chemical Physics. 127: 164112. PMID 17979324 DOI: 10.1063/1.2772857 |
0.4 |
|
| 2008 |
Schwabe T, Neese F, Grimme S. Latest developments and applications of double-hybrid density functionals Chemistry Central Journal. 2. DOI: 10.1186/1752-153X-2-S1-P47 |
0.381 |
|
| 2008 |
Zein S, Neese F. Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes Journal of Physical Chemistry A. 112: 7976-7983. DOI: 10.1021/Jp804062A |
0.413 |
|
| 2008 |
DeBeer George S, Petrenko T, Neese F. Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra Inorganica Chimica Acta. 361: 965-972. DOI: 10.1016/J.Ica.2007.05.046 |
0.385 |
|
| 2008 |
Wennmohs F, Neese F. A comparative study of single reference correlation methods of the coupled-pair type Chemical Physics. 343: 217-230. DOI: 10.1016/J.Chemphys.2007.07.001 |
0.388 |
|
| 2007 |
Grimme S, Neese F. Double-hybrid density functional theory for excited electronic states of molecules. The Journal of Chemical Physics. 127: 154116. PMID 17949141 DOI: 10.1063/1.2772854 |
0.441 |
|
| 2007 |
Ch?opek K, Muresan N, Neese F, Wieghardt K. Electronic structures of five-coordinate complexes of iron containing zero, one, or two pi-radical ligands: a broken-symmetry density functional theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 8390-403. PMID 17847151 DOI: 10.1002/Chem.200700897 |
0.418 |
|
| 2007 |
Benisvy L, Hammond D, Parker DJ, Davies ES, Garner CD, McMaster J, Wilson C, Neese F, Bothe E, Bittl R, Teutloff C. Insights into the nature of the hydrogen bonding of *Tyr272 in apo-galactose oxidase. Journal of Inorganic Biochemistry. 101: 1859-64. PMID 17826837 DOI: 10.1016/J.Jinorgbio.2007.07.013 |
0.352 |
|
| 2007 |
Petrenko T, DeBeer George S, Aliaga-Alcalde N, Bill E, Mienert B, Xiao Y, Guo Y, Sturhahn W, Cramer SP, Wieghardt K, Neese F. Characterization of a genuine iron(V)-nitrido species by nuclear resonant vibrational spectroscopy coupled to density functional calculations. Journal of the American Chemical Society. 129: 11053-60. PMID 17711275 DOI: 10.1021/Ja070792Y |
0.396 |
|
| 2007 |
Duboc C, Phoeung T, Zein S, Pécaut J, Collomb MN, Neese F. Origin of the zero-field splitting in mononuclear octahedral dihalide MnII complexes: An investigation by multifrequency high-field electron paramagnetic resonance and density functional theory Inorganic Chemistry. 46: 4905-4916. PMID 17508742 DOI: 10.1021/Ic062384L |
0.426 |
|
| 2007 |
Sinnecker S, Svensen N, Barr EW, Ye S, Bollinger JM, Neese F, Krebs C. Spectroscopic and computational evaluation of the structure of the high-spin Fe(IV)-oxo intermediates in taurine: alpha-ketoglutarate dioxygenase from Escherichia coli and its His99Ala ligand variant. Journal of the American Chemical Society. 129: 6168-79. PMID 17451240 DOI: 10.1021/Ja067899Q |
0.695 |
|
| 2007 |
Lehnert N, Cornelissen U, Neese F, Ono T, Noguchi Y, Okamoto K, Fujisawa K. Synthesis and spectroscopic characterization of copper(II)-nitrito complexes with hydrotris(pyrazolyl)borate and related coligands. Inorganic Chemistry. 46: 3916-33. PMID 17447754 DOI: 10.1021/Ic0619355 |
0.594 |
|
| 2007 |
Ray K, Petrenko T, Wieghardt K, Neese F. Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions (Cambridge, England : 2003). 1552-66. PMID 17426855 DOI: 10.1039/B700096K |
0.404 |
|
| 2007 |
Neese F, Schwabe T, Grimme S. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications. The Journal of Chemical Physics. 126: 124115. PMID 17411116 DOI: 10.1063/1.2712433 |
0.391 |
|
| 2007 |
Carmieli R, Larsen TM, Reed GH, Zein S, Neese F, Goldfarb D. The catalytic Mn2+ sites in the enolase-inhibitor complex: crystallography, single-crystal EPR, and DFT calculations. Journal of the American Chemical Society. 129: 4240-52. PMID 17367133 DOI: 10.1021/Ja066124E |
0.341 |
|
| 2007 |
Kirchner B, Wennmohs F, Ye S, Neese F. Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology. 11: 134-41. PMID 17349817 DOI: 10.1016/J.Cbpa.2007.02.026 |
0.679 |
|
| 2007 |
Ray K, Debeer George S, Solomon EI, Wieghardt K, Neese F. Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2783-97. PMID 17290468 DOI: 10.1002/Chem.200601425 |
0.532 |
|
| 2007 |
Piligkos S, Bill E, Collison D, McInnes EJ, Timco GA, Weihe H, Winpenny RE, Neese F. Importance of the anisotropic exchange interaction for the magnetic anisotropy of polymetallic systems. Journal of the American Chemical Society. 129: 760-1. PMID 17243802 DOI: 10.1021/Ja068017Q |
0.377 |
|
| 2007 |
Sinnecker S, Neese F. Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study. The Journal of Physical Chemistry. A. 110: 12267-75. PMID 17078624 DOI: 10.1021/Jp0643303 |
0.401 |
|
| 2007 |
Neese F. Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case study. Journal of the American Chemical Society. 128: 10213-22. PMID 16881651 DOI: 10.1021/Ja061798A |
0.409 |
|
| 2007 |
Wanko M, Hoffmann M, Strodel P, Koslowski A, Thiel W, Neese F, Frauenheim T, Elstner M. Calculating absorption shifts for retinal proteins: computational challenges. The Journal of Physical Chemistry. B. 109: 3606-15. PMID 16851399 DOI: 10.1021/jp0463060 |
0.454 |
|
| 2007 |
Ganyushin D, Neese F. First-principles calculations of zero-field splitting parameters. The Journal of Chemical Physics. 125: 24103. PMID 16848573 DOI: 10.1063/1.2213976 |
0.403 |
|
| 2007 |
Sinnecker S, Neese F. QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. Journal of Computational Chemistry. 27: 1463-75. PMID 16807973 DOI: 10.1002/Jcc.20426 |
0.43 |
|
| 2007 |
Sinnecker S, Rajendran A, Klamt A, Diedenhofen M, Neese F. Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS). The Journal of Physical Chemistry. A. 110: 2235-45. PMID 16466261 DOI: 10.1021/Jp056016Z |
0.403 |
|
| 2007 |
Neese F. Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations. The Journal of Chemical Physics. 122: 34107. PMID 15740192 DOI: 10.1063/1.1829047 |
0.391 |
|
| 2007 |
Fouqueau A, Mer S, Casida ME, Lawson Daku LM, Hauser A, Mineva T, Neese F. Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+. The Journal of Chemical Physics. 120: 9473-86. PMID 15267959 DOI: 10.1063/1.1710046 |
0.432 |
|
| 2007 |
Kossmann S, Kirchner B, Neese F. Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals Molecular Physics. 105: 2049-2071. DOI: 10.1080/00268970701604655 |
0.372 |
|
| 2007 |
Neese F. Analytic derivative calculation of electronicg-tensors based on multireference configuration interaction wavefunctions Molecular Physics. 105: 2507-2514. DOI: 10.1080/00268970701549389 |
0.309 |
|
| 2007 |
Neese F, Petrenko T, Ganyushin D, Olbrich G. Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities Coordination Chemistry Reviews. 251: 288-327. DOI: 10.1016/J.Ccr.2006.05.019 |
0.444 |
|
| 2007 |
Petrenko T, Sturhahn W, Neese F. First-principles calculation of nuclear resonance vibrational spectra Hyperfine Interactions. 175: 165-174. DOI: 10.1007/S10751-008-9600-5 |
0.327 |
|
| 2007 |
Schröder D, Schwarz H, Aliaga-Alcalde N, Neese F. Fragmentation of the (cyclam-acetato)iron azide cation in the gas phase European Journal of Inorganic Chemistry. 816-821. DOI: 10.1002/Ejic.200600805 |
0.301 |
|
| 2007 |
Ray K, DeBeer George S, Solomon E, Wieghardt K, Neese F. Cover Picture: Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations (Chem. Eur. J. 10/2007) Chemistry - a European Journal. 13: 2753-2753. DOI: 10.1002/Chem.200790030 |
0.511 |
|
| 2006 |
Chalupský J, Neese F, Solomon EI, Ryde U, Rulísek L. Multireference ab initio calculations on reaction intermediates of the multicopper oxidases. Inorganic Chemistry. 45: 11051-9. PMID 17173465 DOI: 10.1021/Ic0619512 |
0.579 |
|
| 2006 |
Bart SC, Ch?opek K, Bill E, Bouwkamp MW, Lobkovsky E, Neese F, Wieghardt K, Chirik PJ. Electronic structure of bis(imino)pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational study. Journal of the American Chemical Society. 128: 13901-12. PMID 17044718 DOI: 10.1021/Ja064557B |
0.428 |
|
| 2006 |
Berry JF, Bill E, Bothe E, Neese F, Wieghardt K. Octahedral non-heme oxo and non-oxo Fe(IV) complexes: an experimental/theoretical comparison. Journal of the American Chemical Society. 128: 13515-28. PMID 17031965 DOI: 10.1021/Ja063590V |
0.385 |
|
| 2006 |
Patra AK, Bill E, Bothe E, Chlopek K, Neese F, Weyhermüller T, Stobie K, Ward MD, McCleverty JA, Wieghardt K. Electronic structure of mononuclear bis(1,2-diaryl-1,2-ethylenedithiolato)iron complexes containing a fifth cyanide or phosphite ligand: a combined experimental and computational study. Inorganic Chemistry. 45: 7877-90. PMID 16961381 DOI: 10.1021/Ic061171T |
0.343 |
|
| 2006 |
Ch?opek K, Bothe E, Neese F, Weyhermüller T, Wieghardt K. Molecular and electronic structures of tetrahedral complexes of nickel and cobalt containing N,N'-disubstituted, bulky o-diiminobenzosemiquinonate(1-) pi-radical ligands. Inorganic Chemistry. 45: 6298-307. PMID 16878939 DOI: 10.1021/Ic060242L |
0.334 |
|
| 2006 |
Berry JF, Bill E, Bothe E, George SD, Mienert B, Neese F, Wieghardt K. An octahedral coordination complex of iron(VI). Science (New York, N.Y.). 312: 1937-41. PMID 16741074 DOI: 10.1126/Science.1128506 |
0.437 |
|
| 2006 |
Kapre R, Ray K, Sylvestre I, Weyhermüller T, DeBeer George S, Neese F, Wieghardt K. Molecular and electronic structures of oxo-bis(benzene-1,2-dithiolato)chromate(V) monoanions. A combined experimental and density functional study. Inorganic Chemistry. 45: 3499-509. PMID 16634580 DOI: 10.1021/Ic051844S |
0.398 |
|
| 2006 |
Petrenko T, Ray K, Wieghardt KE, Neese F. Vibrational markers for the open-shell character of transition metal bis-dithiolenes: an infrared, resonance raman, and quantum chemical study. Journal of the American Chemical Society. 128: 4422-36. PMID 16569020 DOI: 10.1021/Ja0578451 |
0.366 |
|
| 2006 |
Neese F. Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods. Journal of Inorganic Biochemistry. 100: 716-26. PMID 16504299 DOI: 10.1016/J.Jinorgbio.2006.01.020 |
0.438 |
|
| 2006 |
Berry JF, Bill E, García-Serres R, Neese F, Weyhermüller T, Wieghardt K. Effect of N-methylation of macrocyclic amine ligands on the spin state of iron(III): a tale of two fluoro complexes. Inorganic Chemistry. 45: 2027-37. PMID 16499363 DOI: 10.1021/Ic051823Y |
0.437 |
|
| 2006 |
Kababya S, Nelson J, Calle C, Neese F, Goldfarb D. Electronic structure of binuclear mixed valence copper azacryptates derived from integrated advanced EPR and DFT calculations. Journal of the American Chemical Society. 128: 2017-29. PMID 16464103 DOI: 10.1021/Ja056207F |
0.402 |
|
| 2006 |
Fouqueau A, Casida ME, Lawson Daku LM, Hauser A, Neese F. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+. The Journal of Chemical Physics. 122: 44110. PMID 15740238 DOI: 10.1063/1.1839854 |
0.43 |
|
| 2005 |
Zhu W, Marr AC, Wang Q, Neese F, Spencer DJ, Blake AJ, Cooke PA, Wilson C, Schröder M. Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase. Proceedings of the National Academy of Sciences of the United States of America. 102: 18280-5. PMID 16352727 DOI: 10.1073/Pnas.0505779102 |
0.331 |
|
| 2005 |
Astashkin AV, Neese F, Raitsimring AM, Cooney JJ, Bultman E, Enemark JH. Pulsed EPR investigations of systems modeling molybdenum enzymes: hyperfine and quadrupole parameters of oxo-17O in [Mo 17O(SPh)4]-. Journal of the American Chemical Society. 127: 16713-22. PMID 16305262 DOI: 10.1021/Ja055472Y |
0.354 |
|
| 2005 |
Wunsch P, Körner H, Neese F, van Spanning RJ, Kroneck PM, Zumft WG. NosX function connects to nitrous oxide (N2O) reduction by affecting the Cu(Z) center of NosZ and its activity in vivo. Febs Letters. 579: 4605-9. PMID 16087179 DOI: 10.1016/J.Febslet.2005.07.023 |
0.578 |
|
| 2005 |
Ray K, Weyhermüller T, Neese F, Wieghardt K. Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio study. Inorganic Chemistry. 44: 5345-60. PMID 16022533 DOI: 10.1021/Ic0507565 |
0.363 |
|
| 2005 |
Neese F, Wolf A, Fleig T, Reiher M, Hess BA. Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations. The Journal of Chemical Physics. 122: 204107. PMID 15945713 DOI: 10.1063/1.1904589 |
0.359 |
|
| 2005 |
Blanchard S, Neese F, Bothe E, Bill E, Weyhermüller T, Wieghardt K. Square planar vs tetrahedral coordination in diamagnetic complexes of nickel(II) containing two bidentate pi-radical monoanions. Inorganic Chemistry. 44: 3636-56. PMID 15877448 DOI: 10.1021/Ic040117E |
0.384 |
|
| 2005 |
Lin PC, Puhar A, Türk K, Piligkos S, Bill E, Neese F, Steuber J. A vertebrate-type ferredoxin domain in the Na+-translocating NADH dehydrogenase from Vibrio cholerae. The Journal of Biological Chemistry. 280: 22560-3. PMID 15870079 DOI: 10.1074/Jbc.C500171200 |
0.353 |
|
| 2005 |
Aliaga-Alcalde N, George SD, Mienert B, Bill E, Wieghardt K, Neese F. The geometric and electronic structure of [(cyclam-acetato)Fe(N)]+: a genuine iron(v) species with a ground-state spin S = 1/2. Angewandte Chemie (International Ed. in English). 44: 2908-12. PMID 15844104 DOI: 10.1002/Anie.200462368 |
0.39 |
|
| 2005 |
Schöneboom JC, Neese F, Thiel W. Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters. Journal of the American Chemical Society. 127: 5840-53. PMID 15839682 DOI: 10.1021/Ja0424732 |
0.59 |
|
| 2005 |
Sinnecker S, Neese F, Lubitz W. Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) state. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 231-8. PMID 15830216 DOI: 10.1007/S00775-005-0633-9 |
0.456 |
|
| 2005 |
Praneeth VK, Neese F, Lehnert N. Spin density distribution in five- and six-coordinate iron(II)-porphyrin NO complexes evidenced by magnetic circular dichroism spectroscopy. Inorganic Chemistry. 44: 2570-2. PMID 15819537 DOI: 10.1021/Ic050144K |
0.634 |
|
| 2005 |
Sinnecker S, Slep LD, Bill E, Neese F. Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra. Inorganic Chemistry. 44: 2245-54. PMID 15792459 DOI: 10.1021/Ic048609E |
0.454 |
|
| 2005 |
Ray K, Begum A, Weyhermüller T, Piligkos S, van Slageren J, Neese F, Wieghardt K. The electronic structure of the isoelectronic, square-planar complexes [FeII(L)2]2- and [CoIII(L Bu)2]- (L2- and (L Bu)2-=benzene-1,2-dithiolates): an experimental and density functional theoretical study. Journal of the American Chemical Society. 127: 4403-15. PMID 15783223 DOI: 10.1021/Ja042803I |
0.425 |
|
| 2005 |
Kennepohl P, Neese F, Schweitzer D, Jackson HL, Kovacs JA, Solomon EI. Spectroscopy of non-heme iron thiolate complexes: insight into the electronic structure of the low-spin active site of nitrile hydratase. Inorganic Chemistry. 44: 1826-36. PMID 15762709 DOI: 10.1021/Ic0487068 |
0.751 |
|
| 2005 |
Cosper MM, Neese F, Astashkin AV, Carducci MD, Raitsimring AM, Enemark JH. Determination of the g-tensors and their orientations for cis,trans-(L-N2S2)Mo(V)OX (X = Cl, SCH2Ph) by single-crystal EPR spectroscopy and molecular orbital calculations. Inorganic Chemistry. 44: 1290-301. PMID 15732969 DOI: 10.1021/Ic0483850 |
0.342 |
|
| 2005 |
van Gastel M, Fichtner C, Neese F, Lubitz W. EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F. Biochemical Society Transactions. 33: 7-11. PMID 15667250 DOI: 10.1042/Bst0330007 |
0.364 |
|
| 2005 |
Neese F. Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study. Magnetic Resonance in Chemistry : Mrc. S187-98. PMID 15366053 DOI: 10.1002/Mrc.1456 |
0.432 |
|
| 2004 |
Bill E, Bothe E, Chaudhuri P, Chlopek K, Herebian D, Kokatam S, Ray K, Weyhermüller T, Neese F, Wieghardt K. Molecular and electronic structure of four- and five-coordinate cobalt complexes containing two o-phenylenediamine- or two o-aminophenol-type ligands at various oxidation levels: an experimental, density functional, and correlated ab initio study. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 204-24. PMID 15549762 DOI: 10.1002/Chem.200400850 |
0.357 |
|
| 2004 |
Paine TK, Weyhermüller T, Slep LD, Neese F, Bill E, Bothe E, Wieghardt K, Chaudhuri P. Nonoxovanadium(IV) and oxovanadium(V) complexes with mixed O, X, O-donor ligands (X = S, Se, P, or PO). Inorganic Chemistry. 43: 7324-38. PMID 15530082 DOI: 10.1021/Ic040052F |
0.412 |
|
| 2004 |
Baute D, Arieli D, Neese F, Zimmermann H, Weckhuysen BM, Goldfarb D. Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculations. Journal of the American Chemical Society. 126: 11733-45. PMID 15366921 DOI: 10.1021/Ja047761C |
0.406 |
|
| 2004 |
Serres RG, Grapperhaus CA, Bothe E, Bill E, Weyhermüller T, Neese F, Wieghardt K. Structural, spectroscopic, and computational study of an octahedral, non-heme [Fe-NO](6-8) Series: [Fe(NO)(cyclam-ac)]2+/+/0. Journal of the American Chemical Society. 126: 5138-53. PMID 15099097 DOI: 10.1021/Ja030645+ |
0.45 |
|
| Show low-probability matches. |