Frank Neese - Publications

Affiliations: 
Chemistry Max Planck Institue for Chemical Energy Conversion 

437 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Garcia-Ratés M, Becker U, Neese F. Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of Computational Chemistry. PMID 34347890 DOI: 10.1002/jcc.26726  1
2021 Ásgeirsson V, Birgisson BO, Bjornsson R, Becker U, Neese F, Riplinger C, Jónsson H. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation. PMID 34275279 DOI: 10.1021/acs.jctc.1c00462  1
2021 Guo Y, Sivalingam K, Neese F. Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction. The Journal of Chemical Physics. 154: 214111. PMID 34240991 DOI: 10.1063/5.0051211  1
2021 Guo Y, Sivalingam K, Kollmar C, Neese F. Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation. The Journal of Chemical Physics. 154: 214113. PMID 34240984 DOI: 10.1063/5.0051218  1
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  1
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  1
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  1
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  1
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  1
2021 Chilkuri VG, Neese F. Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation. PMID 33886300 DOI: 10.1021/acs.jctc.1c00081  1
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  1
2021 Stoll C, Atanasov M, Bandemehr J, Neese F, Pietzonka C, Kraus F, Karttunen AJ, Seibald M, Heymann G, Huppertz H. Coexistence of Two Different Distorted Octahedral [MnF6]3- Sites in K3[MnF6]: Manifestation in Spectroscopy and Magnetism. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33830547 DOI: 10.1002/chem.202005496  1
2021 Haack A, Hillenbrand J, Leutzsch M, van Gastel M, Neese F, Fürstner A. Productive Alkyne Metathesis with "Canopy Catalysts" Mandates Pseudorotation. Journal of the American Chemical Society. 143: 5643-5648. PMID 33826335 DOI: 10.1021/jacs.1c01404  1
2021 Chilkuri VG, Neese F. Comparison of many-particle representations for selected-CI I: A tree based approach. Journal of Computational Chemistry. 42: 982-1005. PMID 33764585 DOI: 10.1002/jcc.26518  1
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  1
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  1
2021 Ravera E, Gigli L, Czarniecki B, Lang L, Kümmerle R, Parigi G, Piccioli M, Neese F, Luchinat C. A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra. Inorganic Chemistry. PMID 33478214 DOI: 10.1021/acs.inorgchem.0c03635  1
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  0.01
2021 Ni Z, Guo Y, Neese F, Li W, Li S. Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation. PMID 33410327 DOI: 10.1021/acs.jctc.0c00831  1
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  1
2020 Beck ME, Riplinger C, Neese F, Bistoni G. Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. Journal of Computational Chemistry. PMID 33232540 DOI: 10.1002/jcc.26454  1
2020 Chakarawet K, Atanasov M, Marbey J, Bunting PC, Neese F, Hill S, Long JR. Strong Electronic and Magnetic Coupling in M (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers. Journal of the American Chemical Society. PMID 33111523 DOI: 10.1021/jacs.0c08460  1
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  1
2020 Meyer F, Neese F. Impact of Modern Spectroscopy in Inorganic Chemistry. Inorganic Chemistry. PMID 32981309 DOI: 10.1021/acs.inorgchem.0c02755  1
2020 Dittmer A, Stoychev GL, Manganas D, Auer AA, Neese F. Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double Hybrid DFT and MP2. Journal of Chemical Theory and Computation. PMID 32966067 DOI: 10.1021/acs.jctc.0c00067  1
2020 Lang L, Ravera E, Parigi G, Luchinat C, Neese F. Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory. The Journal of Physical Chemistry Letters. PMID 32930598 DOI: 10.1021/Acs.Jpclett.0C02462  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.01
2020 Kollmar C, Sivalingam K, Neese F. Erratum: "An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory" [J. Chem. Phys. 152, 214110 (2020)]. The Journal of Chemical Physics. 153: 019901. PMID 32640813 DOI: 10.1063/5.0017762  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2019 Tolman WB, Balch AL, Bart S, Cossairt B, Dehnen S, Halasyamani PS, Kageyama H, Meyer F, Morrow J, Mukherjee PS, Neese F, Power PP, Sessoli R, Yam VWW, Zhou HC. What IS Inorganic Chemistry? Inorganic Chemistry. 58: 9515-9516. PMID 31382326 DOI: 10.1021/Acs.Inorgchem.9B02015  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2018 Melo MCR, Bernardi RC, Rudack T, Scheurer M, Riplinger C, Phillips JC, Maia JDC, Rocha GB, Ribeiro JV, Stone JE, Neese F, Schulten K, Luthey-Schulten Z. NAMD goes quantum: an integrative suite for hybrid simulations. Nature Methods. PMID 29578535 DOI: 10.1038/Nmeth.4638  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2017 Pathak S, Lang L, Neese F. A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications. The Journal of Chemical Physics. 147: 234109. PMID 29272949 DOI: 10.1063/1.5017942  1
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  1
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  0.08
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2017 Neese F. High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad. Angewandte Chemie (International Ed. in English). PMID 28799695 DOI: 10.1002/Anie.201701163  0.01
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  1
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  1
2017 Krupička M, Sivalingam K, Huntington L, Auer AA, Neese F. A toolchain for the automatic generation of computer codes for correlated wavefunction calculations. Journal of Computational Chemistry. PMID 28608423 DOI: 10.1002/Jcc.24833  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2016 Rechkemmer Y, Breitgoff FD, van der Meer M, Atanasov M, Hakl M, Orlita M, Neugebauer P, Neese F, Sarkar B, van Slageren J. A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier. Nature Communications. 7: 10467. PMID 26883902 DOI: 10.1038/Ncomms10467  1
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  1
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  1
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  1
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  1
2016 Sivalingam K, Krupicka M, Auer AA, Neese F. Comparison of fully internally and strongly contracted multireference configuration interaction procedures Journal of Chemical Physics. 145. DOI: 10.1063/1.4959029  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2015 Kirchner B, Neese F. Theoretical chemistry developments: from electronic structure to simulations. Physical Chemistry Chemical Physics : Pccp. 17: 14268-9. PMID 25826618 DOI: 10.1039/C5Cp90040A  0.01
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  1
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  1
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  1
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  1
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  1
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 Journal of Chemical Physics. 143. DOI: 10.1063/1.4926879  1
2015 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. DOI: 10.1039/c5sc03124a  1
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  1
2015 Liakos DG, Sparta M, Kesharwani MK, Martin JML, Neese F. Exploring the accuracy limits of local pair natural orbital coupled-cluster theory Journal of Chemical Theory and Computation. 11: 1525-1539. DOI: 10.1021/ct501129s  1
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: 7192-7198. DOI: 10.1021/acs.inorgchem.5b00469  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2014 Saracini C, Liakos DG, Zapata Rivera JE, Neese F, Meyer GJ, Karlin KD. Excitation wavelength dependent O2 release from copper(II)-superoxide compounds: laser flash-photolysis experiments and theoretical studies. Journal of the American Chemical Society. 136: 1260-3. PMID 24428309 DOI: 10.1021/Ja4115314  1
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  1
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  1
2014 Pavošević F, Neese F, Valeev EF. Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple Journal of Chemical Physics. 141. DOI: 10.1063/1.4890002  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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)═O] (X = OH, F) complexes toward C-H bond cleavage. Inorganic Chemistry. 52: 3976-84. PMID 23496330 DOI: 10.1021/Ic3027896  1
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  1
2013 Gallo E, Bonino F, Swarbrick JC, Petrenko T, Piovano A, Bordiga S, Gianolio D, Groppo E, Neese F, Lamberti C, Glatzel P. Preference towards five-coordination in Ti silicalite-1 upon molecular adsorption. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 79-83. PMID 23184905 DOI: 10.1002/Cphc.201200893  1
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  1
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  1
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. 15: 7260-7276. DOI: 10.1039/c3cp50709b  1
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  1
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  1
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  1
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: 1977-1991. DOI: 10.1021/ct400070j  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Albrecht C, Shi L, Pérez JM, van Gastel M, Schwieger S, Neese F, Streubel R. Deoxygenation of coordinated oxaphosphiranes: a new route to P=C double-bond systems. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 9780-3. PMID 22782841 DOI: 10.1002/Chem.201201405  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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. DOI: 10.1021/ct100396y  1
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  1
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  1
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  1
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  1
2010 Ozbolat-Schön A, Bode M, Schnakenburg G, Anoop A, van Gastel M, Neese F, Streubel R. Insights into the chemistry of transient P-chlorophosphanyl complexes. Angewandte Chemie (International Ed. in English). 49: 6894-8. PMID 20715248 DOI: 10.1002/Anie.201002885  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2009 Orio M, Pantazis DA, Neese F. Density functional theory. Photosynthesis Research. 102: 443-53. PMID 19238578 DOI: 10.1007/S11120-009-9404-8  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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: 908-919. DOI: 10.1021/ct800047t  1
2008 Marian CM, Neese F, Engels B, Grimme S, Perić M. Theoretical spectroscopy and its impact on experiment Chemical Physics. 343: vii-ix. DOI: 10.1016/J.Chemphys.2008.01.001  1
2008 Duboc C, Collomb MN, Pécaut J, Deronzier A, Neese F. Definition of magneto-structural correlations for the MnII ion Chemistry - a European Journal. 14: 6498-6509. DOI: 10.1002/chem.200800426  1
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  1
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  1
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  1
2007 Muresan N, Chlopek K, Weyhermüller T, Neese F, Wieghardt K. Bis(alpha-diimine)nickel complexes: molecular and electronic structure of three members of the electron-transfer series [Ni(L)(2)](z)() (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A combined experimental and theoretical study. Inorganic Chemistry. 46: 5327-37. PMID 17530843 DOI: 10.1021/Ic700407M  1
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  1
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  1
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  1
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  1
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  1
2007 Kokatam S, Ray K, Pap J, Bill E, Geiger WE, LeSuer RJ, Rieger PH, Weyhermüller T, Neese F, Wieghardt K. Molecular and electronic structure of square-planar gold complexes containing two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato ligands: [Au(2L)2]1+/0/1-/2-. A combined experimental and computational study. Inorganic Chemistry. 46: 1100-11. PMID 17291110 DOI: 10.1021/Ic061181U  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.32
2005 Benisvy L, Bittl R, Bothe E, Garner CD, McMaster J, Ross S, Teutloff C, Neese F. Phenoxyl radicals hydrogen-bonded to imidazolium: analogues of tyrosyl D. of photosystem II: high-field EPR and DFT studies. Angewandte Chemie (International Ed. in English). 44: 5314-7. PMID 16037996 DOI: 10.1002/Anie.200501132  1
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  1
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  1
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  1
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  1
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  0.48
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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+  1
2004 Türk K, Puhar A, Neese F, Bill E, Fritz G, Steuber J. NADH oxidation by the Na+-translocating NADH:quinone oxidoreductase from Vibrio cholerae: functional role of the NqrF subunit. The Journal of Biological Chemistry. 279: 21349-55. PMID 15010474 DOI: 10.1074/Jbc.M311692200  1
2003 Herebian D, Bothe E, Neese F, Weyhermüller T, Wieghardt K. Molecular and electronic structures of bis-(o-diiminobenzosemiquinonato)metal(II) complexes (Ni, Pd, Pt), their monocations and -anions, and of dimeric dications containing weak metal-metal bonds. Journal of the American Chemical Society. 125: 9116-28. PMID 15369369 DOI: 10.1021/Ja030123U  1
2003 Slep LD, Mijovilovich A, Meyer-Klaucke W, Weyhermüller T, Bill E, Bothe E, Neese F, Wieghardt K. Mixed-valent [FeIV(mu-O)(mu-carboxylato)2FeIII]3+ core. Journal of the American Chemical Society. 125: 15554-70. PMID 14664603 DOI: 10.1021/Ja030377F  1
2003 Herebian D, Wieghardt KE, Neese F. Analysis and interpretation of metal-radical coupling in a series of square planar nickel complexes: correlated Ab initio and density functional investigation of [Ni(L(ISQ))(2)] (L(ISQ)=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)). Journal of the American Chemical Society. 125: 10997-1005. PMID 12952481 DOI: 10.1021/Ja030124M  1
2003 Ghosh P, Bill E, Weyhermüller T, Neese F, Wieghardt K. Noninnocence of the ligand glyoxal-bis(2-mercaptoanil). The electronic structures of [Fe(gma)]2, [Fe(gma)(py)]·py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)n] (n = 1, 2). Experimental and theoretical evidence for "excited state" coordination Journal of the American Chemical Society. 125: 1293-1308. PMID 12553831 DOI: 10.1021/Ja021123H  1
2003 Rudolf M, Einsle O, Neese F, Kroneck PM. Pentahaem cytochrome c nitrite reductase: reaction with hydroxylamine, a potential reaction intermediate and substrate. Biochemical Society Transactions. 30: 649-53. PMID 12196156 DOI: 10.1042/Bst0300649  0.52
2002 Einsle O, Messerschmidt A, Huber R, Kroneck PM, Neese F. Mechanism of the six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase. Journal of the American Chemical Society. 124: 11737-45. PMID 12296741 DOI: 10.1021/Ja0206487  1
2002 Lehnert N, Neese F, Ho RY, Que L, Solomon EI. Electronic structure and reactivity of low-spin Fe(III)-hydroperoxo complexes: comparison to activated bleomycin. Journal of the American Chemical Society. 124: 10810-22. PMID 12207537 DOI: 10.1021/Ja012621D  1
2002 Sun X, Chun H, Hildenbrand K, Bothe E, Weyhermüller T, Neese F, Wieghardt K. o-Iminobenzosemiquinonato(1-) and o-amidophenolato(2-) complexes of palladium(II) and platinum(II): a combined experimental and density functional theoretical study. Inorganic Chemistry. 41: 4295-303. PMID 12160420 DOI: 10.1021/Ic011297K  1
2002 Bachler V, Olbrich G, Neese F, Wieghardt K. Theoretical evidence for the singlet diradical character of square planar nickel complexes containing two o-semiquinonato type ligands Inorganic Chemistry. 41: 4179-4193. PMID 12160406 DOI: 10.1021/Ic0113101  1
2002 Epel B, Slutter CS, Neese F, Kroneck PM, Zumft WG, Pecht I, Farver O, Lu Y, Goldfarb D. Electron-mediating Cu(A) centers in proteins: a comparative high field (1)H ENDOR study. Journal of the American Chemical Society. 124: 8152-62. PMID 12095361 DOI: 10.1021/Ja012514J  1
2002 Li M, Bonnet D, Bill E, Neese F, WeyhermUller T, Blum N, Sellmann D, Wieghardt K. Tuning the electronic structure of octahedral iron complexes [FeL(X)] (L = 1-alkyl-4,7-bis(4-tert-butyl-2-mercaptobenzyl)-1,4,7- triazacyclononane, X = Cl, CH3O, CN, NO). The S = 1/2 ⇌ S = 3/2 spin equilibrium of [FeLPr(NO)] Inorganic Chemistry. 41: 3444-3456. PMID 12079463 DOI: 10.1021/Ic011243A  1
2002 Steuber J, Rufibach M, Fritz G, Neese F, Dimroth P. Inactivation of the Na+-translocating NADH:ubiquinone oxidoreductase from Vibrio alginolyticus by reactive oxygen species. European Journal of Biochemistry / Febs. 269: 1287-92. PMID 11856363 DOI: 10.1046/J.1432-1033.2002.02770.X  1
2002 Davis MI, Orville AM, Neese F, Zaleski JM, Lipscomb JD, Solomon EI. Spectroscopic and electronic structure studies of protocatechuate 3,4-dioxygenase: nature of tyrosinate-Fe(III) bonds and their contribution to reactivity. Journal of the American Chemical Society. 124: 602-14. PMID 11804491 DOI: 10.1021/Ja011945Z  1
2001 Grapperhaus CA, Bill E, Weyhermüller T, Neese F, Wieghardt K. Molecular and electronic structure of [MnVN(cyclam -acetato)]PF6. A combined experimental and DFT study Inorganic Chemistry. 40: 4191-4198. PMID 11487322 DOI: 10.1021/Ic001370R  1
2000 Solomon EI, Brunold TC, Davis MI, Kemsley JN, Lee SK, Lehnert N, Neese F, Skulan AJ, Yang YS, Zhou J. Geometric and electronic structure/function correlations in non-heme iron enzymes. Chemical Reviews. 100: 235-350. PMID 11749238 DOI: 10.1021/Cr9900275  1
2000 Charnock JM, Dreusch A, Körner H, Neese F, Nelson J, Kannt A, Michel H, Garner CD, Kroneck PM, Zumft WG. Structural investigations of the CuA centre of nitrous oxide reductase from Pseudomonas stutzeri by site-directed mutagenesis and X-ray absorption spectroscopy. European Journal of Biochemistry / Febs. 267: 1368-81. PMID 10691974 DOI: 10.1046/J.1432-1327.2000.01131.X  1
2000 Neese F, Zaleski JM, Zaleski KL, Solomon EI. Electronic structure of activated bleomycin: Oxygen intermediates in heme versus non-heme iron Journal of the American Chemical Society. 122: 11703-11724. DOI: 10.1021/Ja001812Y  1
1999 Neese F, Hedman B, Hodgson KO, Solomon EI. Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal-Ligand Covalency. Inorganic Chemistry. 38: 4854-4860. PMID 11671216 DOI: 10.1021/Ic990461P  1
1999 Neese F, Solomon EI. MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S >/= (1)/(2). Applications to S = (1)/(2) and S = (5)/(2). Inorganic Chemistry. 38: 1847-1865. PMID 11670957 DOI: 10.1021/Ic981264D  1
1998 Neese F, Solomon EI. Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes. Inorganic Chemistry. 37: 6568-6582. PMID 11670788 DOI: 10.1021/Ic980948I  1
1998 Solomon EI, Zhou J, Neese F, Pavel EG. New insights from spectroscopy into the structure/function relationships of lipoxygenases. Chemistry & Biology. 4: 795-808. PMID 9384534 DOI: 10.1016/S1074-5521(97)90113-7  0.36
1997 Farrar JA, Grinter R, Neese F, Nelson J, Thomson AJ. The electronic structure of the mixed-valence copper dimer [Cu2{N(CH2CH2NCHCHNCH2CH2)3N}]3+‡ Journal of the Chemical Society-Dalton Transactions. 4083-4088. DOI: 10.1039/A704392I  1
Show low-probability matches.