Frank Neese - Publications

Affiliations: 
Chemistry Max Planck Institue for Chemical Energy Conversion 

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Year Citation  Score
2019 DeRosha DE, Chilkuri VG, Van Stappen C, Bill E, Mercado BQ, DeBeer S, Neese F, Holland PL. Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity. Nature Chemistry. PMID 31611632 DOI: 10.1038/s41557-019-0341-7  0.44
2019 Altun A, Neese F, Bistoni G. HFLD: A Non-empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation. PMID 31538779 DOI: 10.1021/acs.jctc.9b00425  0.72
2019 Chrysina M, Heyno E, Kutin Y, Reus M, Nilsson H, Nowaczyk MM, DeBeer S, Neese F, Messinger J, Lubitz W, Cox N. Five-coordinate Mn intermediate in the activation of nature's water splitting cofactor. Proceedings of the National Academy of Sciences of the United States of America. PMID 31391299 DOI: 10.1073/pnas.1817526116  0.44
2019 Berraud-Pache R, Neese F, Bistoni G, Izsak R. Computational Design of Near-Infrared Fluorescent Organic Dyes Using An Accurate New Wavefunction Approach. The Journal of Physical Chemistry Letters. PMID 31386375 DOI: 10.1021/acs.jpclett.9b02240  0.44
2019 Chilkuri VG, DeBeer S, Neese F. Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron-Sulfur Dimers. Inorganic Chemistry. PMID 31247844 DOI: 10.1021/acs.inorgchem.9b00974  0.44
2019 Dittmer A, Izsák R, Neese F, Maganas D. Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry. PMID 31240911 DOI: 10.1021/acs.inorgchem.9b00994  0.56
2019 de Souza B, Farias G, Neese F, Izsák R. Efficient simulation of overtones and combination bands in resonant Raman spectra. The Journal of Chemical Physics. 150: 214102. PMID 31176338 DOI: 10.1063/1.5099247  0.56
2019 Dutta AK, Saitow M, Demoulin B, Neese F, Izsák R. A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states. The Journal of Chemical Physics. 150: 164123. PMID 31042911 DOI: 10.1063/1.5089637  0.56
2019 Lu Q, Neese F, Bistoni G. London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study. Physical Chemistry Chemical Physics : Pccp. PMID 30957805 DOI: 10.1039/c9cp01309a  0.44
2019 Ghafarian Shirazi R, Neese F, Pantazis DA, Bistoni G. The Physical Nature of Differential Spin State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbitals Coupled Cluster Study. The Journal of Physical Chemistry. A. PMID 30938995 DOI: 10.1021/acs.jpca.9b01051  0.44
2019 Kalläne SI, Hahn AW, Weyhermüller T, Bill E, Neese F, DeBeer S, van Gastel M. Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry. PMID 30907584 DOI: 10.1021/acs.inorgchem.9b00177  0.44
2019 Maganas D, Kowalska JK, Nooijen M, DeBeer S, Neese F. Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl] molecules. The Journal of Chemical Physics. 150: 104106. PMID 30876345 DOI: 10.1063/1.5051613  0.44
2019 Haldar S, Riplinger C, Demoulin B, Neese F, Izsak R, Dutta AK. A Multi-layer approach to IP-EOM-DLPNO-CCSD Method: Theory, Implementation and Application. Journal of Chemical Theory and Computation. PMID 30860835 DOI: 10.1021/acs.jctc.8b01263  0.56
2019 Kollmar C, Sivalingam K, Helmich-Paris B, Angeli C, Neese F. A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. Journal of Computational Chemistry. PMID 30801743 DOI: 10.1002/jcc.25801  0.32
2019 Lang J, Brabec J, Saitow M, Pittner J, Neese F, Demel O. Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method. Physical Chemistry Chemical Physics : Pccp. 21: 5022-5038. PMID 30762044 DOI: 10.1039/c8cp03577f  0.36
2019 Altun A, Saitow M, Neese F, Bistoni G. Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation. PMID 30702888 DOI: 10.1021/acs.jctc.8b01145  0.72
2019 Neese F, Atanasov M, Bistoni G, Manganas D, Ye S. Chemistry and Quantum Mechanics in 2019 - Give us Insight and Numbers. Journal of the American Chemical Society. PMID 30629883 DOI: 10.1021/jacs.8b13313  0.44
2018 Altun A, Neese F, Bistoni G. The Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. Journal of Chemical Theory and Computation. PMID 30495957 DOI: 10.1021/acs.jctc.8b00915  0.72
2018 Tamm M, Ho LP, Nasr A, Jones PG, Altun A, Neese F, Bistoni G. London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E = P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30357989 DOI: 10.1002/chem.201804714  0.72
2018 Gatzenmeier T, Turberg M, Yepes D, Xie Y, Neese F, Bistoni G, List B. Scalable and Highly Diastereo- and Enantioselective Catalytic Diels-Alder Reaction of α,β-Unsaturated Methyl Esters. Journal of the American Chemical Society. PMID 30277760 DOI: 10.1021/jacs.8b07092  0.44
2018 David G, Wennmohs F, Neese F, Ferré N. Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic Chemistry. PMID 30256625 DOI: 10.1021/acs.inorgchem.8b01970  0.72
2018 Sen A, de Souza B, Huntington LMJ, Krupička M, Neese F, Izsák R. An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. The Journal of Chemical Physics. 149: 114108. PMID 30243273 DOI: 10.1063/1.5048688  0.56
2018 Saitow M, Neese F. Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics. 149: 034104. PMID 30037259 DOI: 10.1063/1.5027114  0.36
2018 Dutta AK, Saitow M, Riplinger C, Neese F, Izsák R. A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics. 148: 244101. PMID 29960325 DOI: 10.1063/1.5029470  0.56
2018 Kubas A, Verkamp M, Vura-Weis J, Neese F, Maganas D. A Restricted Open Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems. Journal of Chemical Theory and Computation. PMID 29949367 DOI: 10.1021/acs.jctc.8b00302  0.32
2018 Chantzis A, Kowalska JK, Maganas D, DeBeer S, Neese F. Ab initio Wavefunction-based Determination of Element Specific Shifts for the Efficient Calculation of X-Ray Absorption Spectra of Main Group Elements and First Row Transition Metals. Journal of Chemical Theory and Computation. PMID 29894196 DOI: 10.1021/acs.jctc.8b00249  0.44
2018 Bistoni G, Polyak I, Sparta M, Thiel W, Neese F. Towards accurate QM/MM reaction barriers with large QM regions using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 29883118 DOI: 10.1021/acs.jctc.8b00348  0.72
2018 Van Stappen C, Maganas D, DeBeer S, Bill E, Neese F. Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes. Inorganic Chemistry. PMID 29791147 DOI: 10.1021/acs.inorgchem.8b00486  0.44
2018 Altun A, Neese F, Bistoni G. Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry. 14: 919-929. PMID 29765473 DOI: 10.3762/bjoc.14.79  0.72
2018 Lu Q, Neese F, Bistoni G. London Dispersion Drives the Formation of Agostic Structures. Angewandte Chemie (International Ed. in English). PMID 29512254 DOI: 10.1002/anie.201801531  0.44
2018 Römelt C, Ye S, Bill E, Weyhermüller T, van Gastel M, Neese F. Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry. Inorganic Chemistry. PMID 29384663 DOI: 10.1021/acs.inorgchem.7b03018  0.44
2018 de Souza B, Neese F, Izsák R. On the theoretical prediction of fluorescence rates from first principles using the path integral approach. The Journal of Chemical Physics. 148: 034104. PMID 29352790 DOI: 10.1063/1.5010895  0.56
2018 Brabec J, Lang J, Saitow M, Pittner J, Neese F, Demel O. Domain-based Local Pair Natural Orbital version of Mukherjee's state specific coupled cluster method. Journal of Chemical Theory and Computation. PMID 29345924 DOI: 10.1021/acs.jctc.7b01184  0.36
2018 Maganas D, DeBeer S, Neese F. A Pair Natural Orbitals Restricted Open Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. The Journal of Physical Chemistry. A. PMID 29313679 DOI: 10.1021/acs.jpca.7b10880  0.44
2018 Gottschalk HC, Poblotzki A, Suhm MA, Al-Mogren MM, Antony J, Auer AA, Baptista L, Benoit DM, Bistoni G, Bohle F, Dahmani R, Firaha D, Grimme S, Hansen A, Harding ME, ... ... Neese F, et al. The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of Chemical Physics. 148: 014301. PMID 29306273 DOI: 10.1063/1.5009011  0.44
2017 Dutta AK, Nooijen M, Neese F, Izsák R. Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation. PMID 29206453 DOI: 10.1021/acs.jctc.7b00802  0.56
2017 Huntington LMJ, Krupička M, Neese F, Izsák R. Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems. The Journal of Chemical Physics. 147: 174104. PMID 29117690 DOI: 10.1063/1.5001320  0.56
2017 Kubas A, Noak J, Trunschke A, Schlögl R, Neese F, Maganas D. A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO x. Chemical Science. 8: 6338-6353. PMID 28989667 DOI: 10.1039/c7sc01771e  0.32
2017 Maganas D, DeBeer S, Neese F. A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study. Inorganic Chemistry. PMID 28920680 DOI: 10.1021/acs.inorgchem.7b01810  0.44
2017 Chilkuri VG, DeBeer S, Neese F. Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model. Inorganic Chemistry. PMID 28829123 DOI: 10.1021/acs.inorgchem.7b01371  0.44
2017 Guo Y, Sivalingam K, Valeev EF, Neese F. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). The Journal of Chemical Physics. 147: 064110. PMID 28810785 DOI: 10.1063/1.4996560  0.32
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  0.32
2017 Kalinowski J, Wennmohs F, Neese F. Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method. Journal of Chemical Theory and Computation. PMID 28605592 DOI: 10.1021/acs.jctc.7b00030  0.72
2017 Bistoni G, Riplinger C, Minenkov Y, Cavallo L, Auer AA, Neese F. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach. Journal of Chemical Theory and Computation. PMID 28605579 DOI: 10.1021/acs.jctc.7b00352  0.44
2017 Sabenya G, Lazaro L, Gamba I, Martin-Diaconescu V, Andris E, Weyhermüller T, Neese F, Roithova J, Bill E, Lloret-Fillol J, Costas M. Generation, spectroscopic and chemical characterization of an octahedral iron (V) - nitrido species with a neutral ligand platform. Journal of the American Chemical Society. PMID 28598599 DOI: 10.1021/jacs.7b00429  0.44
2017 Dutta AK, Neese F, Izsák R. A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of Chemical Physics. 146: 214111. PMID 28595413 DOI: 10.1063/1.4984618  0.56
2017 Sparta M, Retegan M, Pinski P, Riplinger C, Becker U, Neese F. Multilevel Approaches Within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation. PMID 28590754 DOI: 10.1021/acs.jctc.7b00260  0.44
2017 Sharma A, Roemelt M, Reithofer M, Schrock RR, Hoffman B, Neese F. EPR/ENDOR and Theoretical Study of the Jahn-Teller-Active [HIPTN3N]Mo(V)L Complexes (L = N(-), NH). Inorganic Chemistry. PMID 28571321 DOI: 10.1021/acs.inorgchem.7b00364  0.36
2017 Saitow M, Becker U, Riplinger C, Valeev EF, Neese F. A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. The Journal of Chemical Physics. 146: 164105. PMID 28456208 DOI: 10.1063/1.4981521  0.36
2017 Römelt C, Song J, Tarrago M, Rees JA, van Gastel M, Weyhermüller T, DeBeer S, Bill E, Neese F, Ye S. Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction. Inorganic Chemistry. PMID 28379689 DOI: 10.1021/acs.inorgchem.7b00401  0.44
2017 Minenkov Y, Bistoni G, Riplinger C, Auer AA, Neese F, Cavallo L. Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation. Physical Chemistry Chemical Physics : Pccp. 19: 9374-9391. PMID 28327742 DOI: 10.1039/c7cp00836h  0.44
2017 Dutta AK, Nooijen M, Neese F, Izsák R. Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics. 146: 074103. PMID 28228040 DOI: 10.1063/1.4976130  0.56
2017 Suturina EA, Nehrkorn J, Zadrozny JM, Liu J, Atanasov M, Weyhermüller T, Maganas D, Hill S, Schnegg A, Bill E, Long JR, Neese F. Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4](2-) Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations. Inorganic Chemistry. PMID 28225611 DOI: 10.1021/acs.inorgchem.7b00097  0.44
2017 Bjornsson R, Neese F, DeBeer S. Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. Inorganic Chemistry. 56: 1470-1477. PMID 28071903 DOI: 10.1021/acs.inorgchem.6b02540  0.44
2017 Bistoni G, Auer AA, Neese F. Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study. Chemistry (Weinheim An Der Bergstrasse, Germany). 23: 865-873. PMID 27809358 DOI: 10.1002/chem.201604127  0.44
2016 Kubas AM, Berger D, Oberhofer H, Maganas D, Reuter K, Neese F. Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110). The Journal of Physical Chemistry Letters. PMID 27690453 DOI: 10.1021/acs.jpclett.6b01845  0.32
2016 Caldararu O, Olsson MA, Riplinger C, Neese F, Ryde U. Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). Journal of Computer-Aided Molecular Design. PMID 27600554 DOI: 10.1007/s10822-016-9957-5  0.36
2016 Schneider WB, Bistoni G, Sparta M, Saitow M, Riplinger C, Auer AA, Neese F. Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster framework. Journal of Chemical Theory and Computation. PMID 27564403 DOI: 10.1021/acs.jctc.6b00523  0.44
2016 Sivalingam K, Krupicka M, Auer AA, Neese F. Comparison of fully internally and strongly contracted multireference configuration interaction procedures. The Journal of Chemical Physics. 145: 054104. PMID 27497536 DOI: 10.1063/1.4959029  0.32
2016 Dutta AK, Neese F, Izsák R. Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics. 145: 034102. PMID 27448869 DOI: 10.1063/1.4958734  0.72
2016 Maganas D, Trunschke A, Schlögl R, Neese F. A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry. Faraday Discussions. PMID 27062973 DOI: 10.1039/c5fd00193e  0.32
2016 Guo Y, Sivalingam K, Valeev EF, Neese F. SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. The Journal of Chemical Physics. 144: 094111. PMID 26957161 DOI: 10.1063/1.4942769  0.32
2016 Hugenbruch S, Shafaat HS, Krämer T, Delgado-Jaime MU, Weber K, Neese F, Lubitz W, DeBeer S. In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes. Physical Chemistry Chemical Physics : Pccp. PMID 26924248 DOI: 10.1039/c5cp07293j  0.44
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  0.72
2016 Dutta AK, Neese F, Izsák R. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. The Journal of Chemical Physics. 144: 034102. PMID 26801015 DOI: 10.1063/1.4939844  0.56
2016 Riplinger C, Pinski P, Becker U, Valeev EF, Neese F. Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. The Journal of Chemical Physics. 144: 024109. PMID 26772556 DOI: 10.1063/1.4939030  0.72
2015 Krewald V, Retegan M, Cox N, Messinger J, Lubitz W, DeBeer S, Neese F, Pantazis DA. Metal oxidation states in biological water splitting. Chemical Science. 6: 1676-1695. PMID 29308133 DOI: 10.1039/c4sc03720k  0.44
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  0.44
2015 Krewald V, Retegan M, Neese F, Lubitz W, Pantazis DA, Cox N. Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst. Inorganic Chemistry. PMID 26700960 DOI: 10.1021/acs.inorgchem.5b02578  0.72
2015 Werncke CG, Suturina E, Bunting PC, Vendier L, Long JR, Atanasov M, Neese F, Sabo-Etienne S, Bontemps S. Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I). Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26682930 DOI: 10.1002/chem.201503980  0.72
2015 England J, Bill E, Weyhermüller T, Neese F, Atanasov M, Wieghardt K. Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study. Inorganic Chemistry. PMID 26636830 DOI: 10.1021/acs.inorgchem.5b02415  0.72
2015 Meyer S, Krahe O, Kupper C, Klawitter I, Demeshko S, Bill E, Neese F, Meyer F. A trans-1,2 End-On Disulfide-Bridged Iron-Tetracarbene Dimer and Its Electronic Structure. Inorganic Chemistry. 54: 9770-6. PMID 26445295 DOI: 10.1021/acs.inorgchem.5b01446  0.72
2015 Suturina EA, Maganas D, Bill E, Atanasov M, Neese F. Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field Study. Inorganic Chemistry. 54: 9948-61. PMID 26443918 DOI: 10.1021/acs.inorgchem.5b01706  0.32
2015 Stavretis SE, Atanasov M, Podlesnyak AA, Hunter SC, Neese F, Xue ZL. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings. Inorganic Chemistry. 54: 9790-801. PMID 26428688 DOI: 10.1021/acs.inorgchem.5b01505  0.72
2015 Ye S, Xue G, Krivokapic I, Petrenko T, Bill E, Que L, Neese F. Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes. Chemical Science (Royal Society of Chemistry : 2010). 6: 2909-2921. PMID 26417426 DOI: 10.1039/C4SC03268C  0.72
2015 Beckwith MA, Ames W, Vila FD, Krewald V, Pantazis DA, Mantel C, Pécaut J, Gennari M, Duboc C, Collomb MN, Yano J, Rehr JJ, Neese F, DeBeer S. How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. Journal of the American Chemical Society. PMID 26352328 DOI: 10.1021/jacs.5b00783  0.72
2015 Jiang SD, Maganas D, Levesanos N, Ferentinos E, Haas S, Thirunavukkuarasu K, Krzystek J, Dressel M, Bogani L, Neese F, Kyritsis P. Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni(II)Se4 Coordination Complex. Journal of the American Chemical Society. 137: 12923-8. PMID 26352187 DOI: 10.1021/jacs.5b06716  0.32
2015 Al-Afyouni MH, Suturina E, Pathak S, Atanasov M, Bill E, DeRosha DE, Brennessel WW, Neese F, Holland PL. Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex. Journal of the American Chemical Society. PMID 26267848 DOI: 10.1021/jacs.5b06078  0.72
2015 Rapatskiy L, Ames WM, Pérez-Navarro M, Savitsky A, Griese JJ, Weyhermüller T, Shafaat HS, Högbom M, Neese F, Pantazis DA, Cox N. Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency (17)O-Hyperfine EPR Spectroscopies and Density Functional Theory. The Journal of Physical Chemistry. B. 119: 13904-21. PMID 26225537 DOI: 10.1021/acs.jpcb.5b04614  0.72
2015 Bjornsson R, Delgado-Jaime MU, Lima FA, Sippel D, Schlesier J, Weyhermüller T, Einsle O, Neese F, DeBeer S. Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase. Zeitschrift Fur Anorganische Und Allgemeine Chemie. 641: 65-71. PMID 26213424 DOI: 10.1002/zaac.201400446  0.44
2015 Sundararajan M, Neese F. Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters. Inorganic Chemistry. 54: 7209-17. PMID 26172912 DOI: 10.1021/acs.inorgchem.5b00557  0.72
2015 Thimm W, Gradert C, Broda H, Wennmohs F, Neese F, Tuczek F. Free Reaction Enthalpy Profile of the Schrock Cycle Derived from Density Functional Theory Calculations on the Full [Mo(HIPT)N3N] Catalyst. Inorganic Chemistry. PMID 26107395 DOI: 10.1021/acs.inorgchem.5b00787  0.72
2015 Gerey B, Gennari M, Gouré E, Pécaut J, Blackman A, Pantazis DA, Neese F, Molton F, Fortage J, Duboc C, Collomb MN. Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations. Dalton Transactions (Cambridge, England : 2003). PMID 26089197 DOI: 10.1039/c5dt01776a  0.72
2015 Gennari M, Brazzolotto D, Pécaut J, Cherrier MV, Pollock CJ, DeBeer S, Retegan M, Pantazis DA, Neese F, Rouzières M, Clérac R, Duboc C. Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol. Journal of the American Chemical Society. PMID 26076066 DOI: 10.1021/jacs.5b04917  0.72
2015 Cox N, Pantazis DA, Neese F, Lubitz W. Artificial photosynthesis: understanding water splitting in nature. Interface Focus. 5: 20150009. PMID 26052426 DOI: 10.1098/rsfs.2015.0009  0.72
2015 Schweinfurth D, Sommer MG, Atanasov M, Demeshko S, Hohloch S, Meyer F, Neese F, Sarkar B. The ligand field of the azido ligand: insights into bonding parameters and magnetic anisotropy in a Co(II)-azido complex. Journal of the American Chemical Society. 137: 1993-2005. PMID 25588991 DOI: 10.1021/ja512232f  0.72
2015 Mondal B, Song J, Neese F, Ye S. Bio-inspired mechanistic insights into CO₂ reduction. Current Opinion in Chemical Biology. 25: 103-9. PMID 25588961 DOI: 10.1016/j.cbpa.2014.12.022  0.72
2015 Bjornsson R, Neese F, Schrock RR, Einsle O, DeBeer S. The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 20: 447-60. PMID 25549604 DOI: 10.1007/s00775-014-1230-6  0.72
2015 Nick TU, Lee W, Kossmann S, Neese F, Stubbe J, Bennati M. Hydrogen bond network between amino acid radical intermediates on the proton-coupled electron transfer pathway of E. coli α2 ribonucleotide reductase. Journal of the American Chemical Society. 137: 289-98. PMID 25516424 DOI: 10.1021/ja510513z  0.72
2014 Altun A, Breidung J, Neese F, Thiel W. Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.). Journal of Chemical Theory and Computation. 10: 3807-20. PMID 26588526 DOI: 10.1021/ct500522d  0.72
2014 Sparta M, Riplinger C, Neese F. Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study. Journal of Chemical Theory and Computation. 10: 1099-108. PMID 26580185 DOI: 10.1021/ct400917j  0.44
2014 Retegan M, Cox N, Pantazis DA, Neese F. A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes. Inorganic Chemistry. 53: 11785-93. PMID 25340874 DOI: 10.1021/ic502081c  0.72
2014 Sharma S, Sivalingam K, Neese F, Chan GKL. Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics Nature Chemistry. 6: 927-933. PMID 25242489 DOI: 10.1038/nchem.2041  0.72
2014 Shafaat HS, Griese JJ, Pantazis DA, Roos K, Andersson CS, Popovi?-Bijeli? A, Gräslund A, Siegbahn PE, Neese F, Lubitz W, Högbom M, Cox N. Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins. Journal of the American Chemical Society. 136: 13399-409. PMID 25153930 DOI: 10.1021/ja507435t  0.72
2014 Ali ME, Nair NN, Retegan M, Neese F, Staemmler V, Marx D. The iron-sulfur core in Rieske proteins is not symmetric. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 19: 1287-93. PMID 25151276 DOI: 10.1007/s00775-014-1185-7  0.72
2014 Liu W, Christian JH, Al-Oweini R, Bassil BS, van Tol J, Atanasov M, Neese F, Dalal NS, Kortz U. Synthesis, detailed characterization, and theoretical understanding of mononuclear chromium(III)-containing polyoxotungstates [Cr(III)(HX(V)W₇O₂₈)₂]¹³⁻ (X = P, As) with exceptionally large magnetic anisotropy. Inorganic Chemistry. 53: 9274-83. PMID 25137357 DOI: 10.1021/ic501385r  0.72
2014 Cox N, Retegan M, Neese F, Pantazis DA, Boussac A, Lubitz W. Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation. Science (New York, N.Y.). 345: 804-8. PMID 25124437 DOI: 10.1126/science.1254910  0.72
2014 King AE, Nippe M, Atanasov M, Chantarojsiri T, Wray CA, Bill E, Neese F, Long JR, Chang CJ. A well-defined terminal vanadium(III) oxo complex. Inorganic Chemistry. 53: 11388-95. PMID 25097094 DOI: 10.1021/ic5010177  0.72
2014 Pollock CJ, Delgado-Jaime MU, Atanasov M, Neese F, DeBeer S. Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency. Journal of the American Chemical Society. 136: 9453-63. PMID 24914450 DOI: 10.1021/ja504182n  0.72
2014 Maganas D, DeBeer S, Neese F. Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids. Inorganic Chemistry. 53: 6374-85. PMID 24871209 DOI: 10.1021/ic500197v  0.72
2014 Retegan M, Cox N, Lubitz W, Neese F, Pantazis DA. The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II. Physical Chemistry Chemical Physics : Pccp. 16: 11901-10. PMID 24760184 DOI: 10.1039/c4cp00696h  0.72
2014 Sparta M, Neese F. Chemical applications carried out by local pair natural orbital based coupled-cluster methods. Chemical Society Reviews. 43: 5032-41. PMID 24676339 DOI: 10.1039/c4cs00050a  0.44
2014 Nooijen M, Demel O, Datta D, Kong L, Shamasundar KR, Lotrich V, Huntington LM, Neese F. Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure. The Journal of Chemical Physics. 140: 081102. PMID 24588141 DOI: 10.1063/1.4866795  0.72
2014 Lohmiller T, Krewald V, Navarro MP, Retegan M, Rapatskiy L, Nowaczyk MM, Boussac A, Neese F, Lubitz W, Pantazis DA, Cox N. Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study. Physical Chemistry Chemical Physics : Pccp. 16: 11877-92. PMID 24525937 DOI: 10.1039/c3cp55017f  0.72
2013 Schapiro I, Sivalingam K, Neese F. Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation. 9: 3567-80. PMID 26584112 DOI: 10.1021/ct400136y  0.32
2013 Schweinfurth D, Krzystek J, Schapiro I, Demeshko S, Klein J, Telser J, Ozarowski A, Su CY, Meyer F, Atanasov M, Neese F, Sarkar B. Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study. Inorganic Chemistry. 52: 6880-92. PMID 23701709 DOI: 10.1021/ic3026123  0.32
2010 Woertink JS, Tian L, Maiti D, Lucas HR, Himes RA, Karlin KD, Neese F, Würtele C, Holthausen MC, Bill E, Sundermeyer J, Schindler S, Solomon EI. Spectroscopic and computational studies of an end-on bound superoxo-Cu(II) complex: geometric and electronic factors that determine the ground state. Inorganic Chemistry. 49: 9450-9. PMID 20857998 DOI: 10.1021/ic101138u  0.72
2010 Vancoillie S, Chalupský J, Ryde U, Solomon EI, Pierloot K, Neese F, Rulísek L. Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases. The Journal of Physical Chemistry. B. 114: 7692-702. PMID 20469875 DOI: 10.1021/jp103098r  0.72
2007 Ray K, Debeer George S, Solomon EI, Wieghardt K, Neese F. Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2783-97. PMID 17290468 DOI: 10.1002/chem.200601425  0.72
2006 Chalupský J, Neese F, Solomon EI, Ryde U, Rulísek L. Multireference ab initio calculations on reaction intermediates of the multicopper oxidases. Inorganic Chemistry. 45: 11051-9. PMID 17173465 DOI: 10.1021/ic0619512  0.72
2005 Kennepohl P, Neese F, Schweitzer D, Jackson HL, Kovacs JA, Solomon EI. Spectroscopy of non-heme iron thiolate complexes: insight into the electronic structure of the low-spin active site of nitrile hydratase. Inorganic Chemistry. 44: 1826-36. PMID 15762709 DOI: 10.1021/ic0487068  0.72
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  0.72
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  0.72
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  0.92
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  0.92
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  0.92
Low-probability matches
2019 Keilwerth M, Hohenberger J, Heinemann FW, Sutter J, Scheurer A, Fang H, Bill E, Neese F, Ye S, Meyer K. A Series of Iron Nitrosyl Complexes {Fe-NO}6-9 and a Fleeting {Fe-NO}10 Intermediate en route to a Metalacyclic Iron Nitrosoalkane. Journal of the American Chemical Society. PMID 31566964 DOI: 10.1021/jacs.9b08053  0.28
2019 Ye S, Neese F, Chang HC, Lee WZ, Bill E, Lin YH, Werlé C. Conversion of a Fleeting Open-Shell Iron-Nitride to an Iron-Nitrosyl. Angewandte Chemie (International Ed. in English). PMID 31532866 DOI: 10.1002/anie.201908689  0.28
2019 Roy L, Al-Afyouni MH, DeRosha DE, Mondal B, DiMucci IM, Lancaster KM, Shearer J, Bill E, Brennessel WW, Neese F, Ye S, Holland PL. Reduction of CO by a masked two-coordinate cobalt(i) complex and characterization of a proposed oxodicobalt(ii) intermediate. Chemical Science. 10: 918-929. PMID 30774886 DOI: 10.1039/c8sc02599a  0.28
2019 de Souza B, Farias G, Neese F, Izsak R. Predicting phosphorescence rates of light organic molecules using TD-DFT and the path integral approach to dynamics. Journal of Chemical Theory and Computation. PMID 30721046 DOI: 10.1021/acs.jctc.8b00841  0.28
2019 Chang HC, Mondal B, Fang H, Neese F, Bill E, Ye S. EPR Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes. Journal of the American Chemical Society. PMID 30620571 DOI: 10.1021/jacs.8b11429  0.28
2018 Mondal B, Neese F, Bill E, Ye S. Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity. Journal of the American Chemical Society. PMID 29984578 DOI: 10.1021/jacs.8b04275  0.28
2018 Moseley DH, Stavretis SE, Thirunavukkuarasu K, Ozerov M, Cheng Y, Daemen LL, Ludwig J, Lu Z, Smirnov D, Brown CM, Pandey A, Ramirez-Cuesta AJ, Lamb AC, Atanasov M, Bill E, ... Neese F, et al. Spin-phonon couplings in transition metal complexes with slow magnetic relaxation. Nature Communications. 9: 2572. PMID 29968702 DOI: 10.1038/s41467-018-04896-0  0.28
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  0.28
2018 Guo Y, Riplinger C, Becker U, Liakos DG, Minenkov Y, Cavallo L, Neese F. Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics. 148: 011101. PMID 29306283 DOI: 10.1063/1.5011798  0.28
2018 Stoychev GL, Auer AA, Izsak R, Neese F. Self-consistent field calculation of nuclear magnetic resonance chemical shielding constants using gauge-including atomic orbitals and approximate two-electron integrals. Journal of Chemical Theory and Computation. PMID 29301077 DOI: 10.1021/acs.jctc.7b01006  0.28
2017 Pavošević F, Peng C, Pinski P, Riplinger C, Neese F, Valeev EF. SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. The Journal of Chemical Physics. 146: 174108. PMID 28477585 DOI: 10.1063/1.4979993  0.28
2016 Ye S, Kupper C, Meyer S, Andris E, Navratil R, Krahe O, Mondal B, Atanasov M, Bill E, Roithova J, Meyer F, Neese F. Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure for a Tetracarbene-Oxoiron(IV) Complex. Journal of the American Chemical Society. PMID 27682505 DOI: 10.1021/jacs.6b07708  0.28
2016 Pavošević F, Pinski P, Riplinger C, Neese F, Valeev EF. SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals. The Journal of Chemical Physics. 144: 144109. PMID 27083710 DOI: 10.1063/1.4945444  0.28
2016 Ye S, Bill E, Neese F. Electronic Structures of the [Fe(N2)(SiP(iPr)3)](+1/0/-1) Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. Inorganic Chemistry. PMID 26966915 DOI: 10.1021/acs.inorgchem.5b02908  0.28
2015 Pinski P, Riplinger C, Valeev EF, Neese F. Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals. The Journal of Chemical Physics. 143: 034108. PMID 26203015 DOI: 10.1063/1.4926879  0.28
2014 Krahe O, Bill E, Neese F. Decay of iron(V) nitride complexes by a N-N bond-coupling reaction in solution: a combined spectroscopic and theoretical analysis. Angewandte Chemie (International Ed. in English). 53: 8727-31. PMID 24839269 DOI: 10.1002/anie.201403402  0.28
2019 Thomsen MK, Nyvang A, Walsh JPS, Bunting PC, Long JR, Neese F, Atanasov M, Genoni A, Overgaard J. Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry. PMID 30762344 DOI: 10.1021/acs.inorgchem.8b03301  0.24
2018 Bunting PC, Atanasov M, Damgaard-Møller E, Perfetti M, Crassee I, Orlita M, Overgaard J, van Slageren J, Neese F, Long JR. A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state. Science (New York, N.Y.). PMID 30442763 DOI: 10.1126/science.aat7319  0.24
2017 Kupper C, Mondal B, Serrano-Plana J, Klawitter I, Neese F, Costas M, Ye S, Meyer F. Non-Classical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. Journal of the American Chemical Society. PMID 28557448 DOI: 10.1021/jacs.7b03255  0.2
2017 Bergner M, Roy L, Dechert S, Neese F, Ye S, Meyer F. Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster. Angewandte Chemie (International Ed. in English). PMID 28370980 DOI: 10.1002/anie.201612621  0.2
2016 Wang CC, Chang HC, Lai YC, Fang H, Li CC, Hsu HK, Li ZY, Lin TS, Kuo TS, Neese F, Ye S, Chiang YW, Tsai ML, Liaw WF, Lee WZ. A Structurally Characterized Nonheme Cobalt-Hydroperoxo Complex Derived from its Superoxo Intermediate via Hydrogen Atom Abstraction. Journal of the American Chemical Society. PMID 27726348 DOI: 10.1021/jacs.6b08642  0.2
2016 Tamanaha E, Zhang B, Guo Y, Chang WC, Barr EW, Xing G, St Clair J, Ye S, Neese F, Bollinger JM, Krebs C. Spectroscopic Evidence for the Two C-H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase. Journal of the American Chemical Society. 138: 8862-74. PMID 27193226 DOI: 10.1021/jacs.6b04065  0.2
2016 Mondal B, Neese F, Ye S. Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps. Inorganic Chemistry. PMID 27163654 DOI: 10.1021/acs.inorgchem.6b00471  0.2
2016 Christian GJ, Neese F, Ye S. Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry. PMID 27050565 DOI: 10.1021/acs.inorgchem.5b02978  0.2
2015 Mondal B, Neese F, Ye S. Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study. Inorganic Chemistry. 54: 7192-8. PMID 26204267 DOI: 10.1021/acs.inorgchem.5b00469  0.2
2014 Song J, Klein EL, Neese F, Ye S. The mechanism of homogeneous CO2 reduction by Ni(cyclam): product selectivity, concerted proton-electron transfer and C-O bond cleavage. Inorganic Chemistry. 53: 7500-7. PMID 24957425 DOI: 10.1021/ic500829p  0.2
2014 Geng C, Ye S, Neese F. Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexes. Dalton Transactions (Cambridge, England : 2003). 43: 6079-86. PMID 24492533 DOI: 10.1039/c3dt53051e  0.2
2017 Lohmiller T, Krewald V, Sedoud A, Rutherford AW, Neese F, Lubitz W, Pantazis DA, Cox N. The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge. Journal of the American Chemical Society. PMID 28921983 DOI: 10.1021/jacs.7b05263  0.16
2017 Chakraborty U, Demeshko S, Meyer F, Rebreyend C, de Bruin B, Atanasov M, Neese F, Mühldorf B, Wolf R. Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons. Angewandte Chemie (International Ed. in English). PMID 28557184 DOI: 10.1002/anie.201702454  0.16
2017 Schweinfurth D, Krzystek J, Atanasov M, Klein J, Hohloch S, Telser J, Demeshko S, Meyer F, Neese F, Sarkar B. Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes. Inorganic Chemistry. PMID 28402661 DOI: 10.1021/acs.inorgchem.7b00371  0.16
2016 Retegan M, Krewald V, Mamedov F, Neese F, Lubitz W, Cox N, Pantazis DA. A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding. Chemical Science. 7: 72-84. PMID 29861966 DOI: 10.1039/c5sc03124a  0.16
2016 Isegawa M, Neese F, Pantazis DA. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab initio Theory and Pair Natural Orbital Approaches. Journal of Chemical Theory and Computation. PMID 27065224 DOI: 10.1021/acs.jctc.6b00252  0.16
2016 Pérez-Navarro M, Neese F, Lubitz W, Pantazis DA, Cox N. Recent developments in biological water oxidation. Current Opinion in Chemical Biology. 31: 113-119. PMID 26994742 DOI: 10.1016/j.cbpa.2016.02.007  0.16
2015 Ogata H, Krämer T, Wang H, Schilter D, Pelmenschikov V, van Gastel M, Neese F, Rauchfuss TB, Gee LB, Scott AD, Yoda Y, Tanaka Y, Lubitz W, Cramer SP. Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy. Nature Communications. 6: 7890. PMID 26259066 DOI: 10.1038/ncomms8890  0.16
2019 Pinski P, Neese F. Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2). The Journal of Chemical Physics. 150: 164102. PMID 31042903 DOI: 10.1063/1.5086544  0.12
2018 Scheibe B, Pietzonka C, Mustonen O, Karppinen M, Karttunen A, Atanasov M, Neese F, Conrad M, Kraus F. The [U2F12]2- anion of Sr[U2F12]. Angewandte Chemie (International Ed. in English). PMID 29363236 DOI: 10.1002/anie.201800743  0.12
2018 Pinski P, Neese F. Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2). The Journal of Chemical Physics. 148: 031101. PMID 29352787 DOI: 10.1063/1.5011204  0.12
2017 Jung J, Atanasov M, Neese F. Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes. Inorganic Chemistry. PMID 28708410 DOI: 10.1021/acs.inorgchem.7b00642  0.12
2017 Clerac R, Pedersen K, Wooddruff D, Singh SK, Tressaud A, Durand E, Atanasov M, Perlepe P, Ollefs K, Wilhelm F, Mathonière C, Neese F, Rogalev A, Bendix J. [OsF6]x-: Molecular Models for Spin-Orbit Entangled Phenomena. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28653317 DOI: 10.1002/chem.201702894  0.12
2016 Aravena D, Atanasov M, Neese F. Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory. Inorganic Chemistry. 55: 4457-69. PMID 27054547 DOI: 10.1021/acs.inorgchem.6b00244  0.12
2016 Aravena D, Neese F, Pantazis DA. Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation. PMID 26839966 DOI: 10.1021/acs.jctc.5b01048  0.12
2014 Pavošević F, Neese F, Valeev EF. Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple. The Journal of Chemical Physics. 141: 054106. PMID 25106569 DOI: 10.1063/1.4890002  0.12
2018 Guo Y, Becker U, Neese F. Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories. The Journal of Chemical Physics. 148: 124117. PMID 29604807 DOI: 10.1063/1.5021898  0.08
2017 Veis L, Antalík A, Brabec J, Neese F, Legeza Ö, Pittner J. Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions. The Journal of Physical Chemistry Letters. 8: 291. PMID 28001413 DOI: 10.1021/acs.jpclett.6b02912  0.08
2016 Veis L, Antalík A, Brabec J, Neese F, Legeza Ö, Pittner J. Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions. The Journal of Physical Chemistry Letters. 4072-4078. PMID 27682626 DOI: 10.1021/acs.jpclett.6b01908  0.08
2015 Liakos DG, Neese F. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory. Journal of Chemical Theory and Computation. 11: 4054-63. PMID 26575901 DOI: 10.1021/acs.jctc.5b00359  0.08
2015 Demel O, Pittner J, Neese F. A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method. Journal of Chemical Theory and Computation. 11: 3104-14. PMID 26575747 DOI: 10.1021/acs.jctc.5b00334  0.08
2015 Liakos DG, Neese F. Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains. Journal of Chemical Theory and Computation. 11: 2137-43. PMID 26574416 DOI: 10.1021/acs.jctc.5b00265  0.08
2014 Kollmar C, Neese F. The static response function in Kohn-Sham theory: an appropriate basis for its matrix representation in case of finite AO basis sets. The Journal of Chemical Physics. 141: 134106. PMID 25296783 DOI: 10.1063/1.4896897  0.08
2014 Zapata-Rivera J, Caballol R, Calzado CJ, Liakos DG, Neese F. On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 13296-304. PMID 25179780 DOI: 10.1002/chem.201403233  0.08
2019 Krewald V, Neese F, Pantazis DA. Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II. Journal of Inorganic Biochemistry. 199: 110797. PMID 31404888 DOI: 10.1016/j.jinorgbio.2019.110797  0.04
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  0.04
2019 Sirohiwal A, Neese F, Pantazis DA. Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society. PMID 30666866 DOI: 10.1021/jacs.8b13123  0.04
2018 Ghafarian Shirazi R, Neese F, Pantazis DA. Accurate Spin-State Energetics for Aryl Carbenes. Journal of Chemical Theory and Computation. PMID 30110157 DOI: 10.1021/acs.jctc.8b00587  0.04
2018 Stoychev GL, Auer AA, Neese F. Efficient and accurate prediction of nuclear magnetic resonance shielding tensors with double-hybrid density functional theory. Journal of Chemical Theory and Computation. PMID 30048136 DOI: 10.1021/acs.jctc.8b00624  0.04
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  0.04
2017 Matsuoka H, Retegan M, Schmitt L, Höger S, Neese F, Schiemann O. Time-Resolved EPR and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters. Journal of the American Chemical Society. PMID 28823145 DOI: 10.1021/jacs.7b04561  0.04
2017 Stoychev GL, Auer AA, Neese F. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation. 13: 554-562. PMID 28005364 DOI: 10.1021/acs.jctc.6b01041  0.04
2016 Ratzke W, Schmitt L, Matsuoka H, Bannwarth C, Retegan M, Bange S, Klemm P, Neese F, Grimme S, Schiemann O, Lupton JM, Höger S. Effect of Conjugation Pathway in Metal-free Room-temperature Dual Singlet-triplet OLED Emitters. The Journal of Physical Chemistry Letters. PMID 27788014 DOI: 10.1021/acs.jpclett.6b01907  0.04
2016 Rokhsana D, Large TA, Dienst MC, Retegan M, Neese F. A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. PMID 27229512 DOI: 10.1007/s00775-016-1359-6  0.04
2016 Krewald V, Neese F, Pantazis DA. Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues. Physical Chemistry Chemical Physics : Pccp. PMID 26762578 DOI: 10.1039/c5cp07213a  0.04
2014 Gansäuer A, Karbaum P, Schmauch D, Einig M, Shi L, Anoop A, Neese F. Synthetic and computational evaluation of regiodivergent epoxide opening for diol and polyol synthesis. Chemistry, An Asian Journal. 9: 2289-94. PMID 24782125 DOI: 10.1002/asia.201402159  0.04
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 Lang L, Neese F. Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method. The Journal of Chemical Physics. 150: 104104. PMID 30876352 DOI: 10.1063/1.5085203  0.01
2018 Collins LR, van Gastel M, Neese F, Fürstner A. Enhanced Electrophilicity of Heterobimetallic Bi-Rh Paddlewheel Carbene Complexes: A Combined Experimental, Spectroscopic and Computational Study. Journal of the American Chemical Society. PMID 30217113 DOI: 10.1021/jacs.8b08384  0.01
2018 Singh SK, Atanasov M, Neese F. Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First Row Transition Metal Complexes. Journal of Chemical Theory and Computation. PMID 30067364 DOI: 10.1021/acs.jctc.8b00513  0.01
2018 Yamamoto K, Li J, Garber JAO, Rolfes JD, Boursalian GB, Borghs JC, Genicot C, Jacq J, van Gastel M, Neese F, Ritter T. Palladium-catalysed electrophilic aromatic C-H fluorination. Nature. 554: 511-514. PMID 29469096 DOI: 10.1038/nature25749  0.01
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  0.01
2017 Grimme S, Bannwarth C, Dohm S, Hansen A, Pisarek J, Pracht P, Seibert J, Neese F. Fully automated quantum chemistry based computation of spin-spin coupled nuclear magnetic resonance spectra for molecules. Angewandte Chemie (International Ed. in English). PMID 28906074 DOI: 10.1002/anie.201708266  0.01
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
2016 Das R, Neese F, van Gastel M. Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences. Physical Chemistry Chemical Physics : Pccp. PMID 27545687 DOI: 10.1039/c6cp03672d  0.01
2015 Bykov D, Neese F. Six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase: insights from density functional theory studies. Inorganic Chemistry. 54: 9303-16. PMID 26237518 DOI: 10.1021/acs.inorgchem.5b01506  0.01
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
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