| Year |
Citation |
Score |
| 2024 |
Drosou M, Pantazis DA. Comprehensive Evaluation of Models for Ammonia Binding to the Oxygen Evolving Complex of Photosystem II. The Journal of Physical Chemistry. B. 128: 1333-1349. PMID 38299511 DOI: 10.1021/acs.jpcb.3c06304 |
0.342 |
|
| 2023 |
Chrysina M, Drosou M, Castillo RG, Reus M, Neese F, Krewald V, Pantazis DA, DeBeer S. Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy. Journal of the American Chemical Society. PMID 37970825 DOI: 10.1021/jacs.3c06046 |
0.544 |
|
| 2023 |
Hou K, Börgel J, Jiang HZH, SantaLucia DJ, Kwon H, Zhuang H, Chakarawet K, Rohde RC, Taylor JW, Dun C, Paley MV, Turkiewicz AB, Park JG, Mao H, Zhu Z, ... ... Pantazis DA, et al. Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal-organic framework. Science (New York, N.Y.). 382: 547-553. PMID 37917685 DOI: 10.1126/science.add7417 |
0.401 |
|
| 2023 |
Sirohiwal A, Pantazis DA. Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles. Accounts of Chemical Research. 56: 2921-2932. PMID 37844298 DOI: 10.1021/acs.accounts.3c00392 |
0.795 |
|
| 2023 |
Bhattacharjee S, Neese F, Pantazis DA. Triplet states in the reaction center of Photosystem II. Chemical Science. 14: 9503-9516. PMID 37712047 DOI: 10.1039/d3sc02985a |
0.597 |
|
| 2023 |
Drosou M, Comas-Vilà G, Neese F, Salvador P, Pantazis DA. Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society. PMID 37137865 DOI: 10.1021/jacs.3c00489 |
0.496 |
|
| 2023 |
Capone M, Sirohiwal A, Aschi M, Pantazis DA, Daidone I. Alternative Fast and Slow Primary Charge-Separation Pathways in Photosystem II. Angewandte Chemie (International Ed. in English). e202216276. PMID 36791234 DOI: 10.1002/anie.202216276 |
0.77 |
|
| 2022 |
Sirohiwal A, Pantazis DA. Functional Water Networks in Fully Hydrated Photosystem II. Journal of the American Chemical Society. PMID 36413491 DOI: 10.1021/jacs.2c09121 |
0.756 |
|
| 2022 |
Lubitz W, Pantazis DA, Cox N. Water Oxidation in Oxygenic Photosynthesis Studied by Magnetic Resonance Techniques. Febs Letters. PMID 36409002 DOI: 10.1002/1873-3468.14543 |
0.384 |
|
| 2022 |
Bhattacharjee S, Isegawa M, Garcia-Ratés M, Neese F, Pantazis DA. Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches. Journal of Chemical Theory and Computation. 18: 1619-1632. PMID 35191695 DOI: 10.1021/acs.jctc.1c01267 |
0.498 |
|
| 2022 |
Sirohiwal A, Pantazis DA. The Electronic Origin of Far-Red-Light-Driven Oxygenic Photosynthesis. Angewandte Chemie (International Ed. in English). PMID 35142017 DOI: 10.1002/anie.202200356 |
0.773 |
|
| 2021 |
Sirohiwal A, Pantazis DA. Electrostatic profiling of photosynthetic pigments: implications for directed spectral tuning. Physical Chemistry Chemical Physics : Pccp. 23: 24677-24684. PMID 34708851 DOI: 10.1039/d1cp02580e |
0.758 |
|
| 2021 |
Drosou M, Pantazis DA. Redox Isomerism in the S State of the Oxygen-Evolving Complex Resolved by Coupled Cluster Theory. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34288176 DOI: 10.1002/chem.202101567 |
0.374 |
|
| 2021 |
Sirohiwal A, Neese F, Pantazis DA. Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes. Chemical Science. 12: 4463-4476. PMID 34163712 DOI: 10.1039/d0sc06616h |
0.788 |
|
| 2021 |
Schulz CE, van Gastel M, Pantazis DA, Neese F. Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry. 60: 7399-7412. PMID 33939922 DOI: 10.1021/acs.inorgchem.1c00640 |
0.533 |
|
| 2021 |
Orio M, Pantazis DA. Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research. Chemical Communications (Cambridge, England). 57: 3952-3974. PMID 33885698 DOI: 10.1039/d1cc00705j |
0.311 |
|
| 2021 |
Schulz CE, Castillo RG, Pantazis DA, DeBeer S, Neese F. Structure-Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society. PMID 33884874 DOI: 10.1021/jacs.1c01180 |
0.455 |
|
| 2021 |
Drosou M, Zahariou G, Pantazis DA. Orientational Jahn-Teller Isomerism in the Dark-Stable State of Nature's Water Oxidase. Angewandte Chemie (International Ed. in English). PMID 33830630 DOI: 10.1002/anie.202103425 |
0.364 |
|
| 2021 |
Sirohiwal A, Neese F, Pantazis DA. How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation. PMID 33566610 DOI: 10.1021/acs.jctc.0c01152 |
0.796 |
|
| 2020 |
Sirohiwal A, Neese F, Pantazis DA. Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society. PMID 33034453 DOI: 10.1021/jacs.0c08526 |
0.795 |
|
| 2020 |
Zahariou G, Ioannidis N, Sanakis Y, Pantazis DA. Arrested substrate binding resolves catalytic intermediates in higher-plant water oxidation. Angewandte Chemie (International Ed. in English). PMID 33030775 DOI: 10.1002/anie.202012304 |
0.302 |
|
| 2020 |
Sirohiwal A, Berraud-Pache R, Neese F, Izsák R, Pantazis DA. Accurate Computation of the Absorption Spectrum of Chlorophyll with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry. B. PMID 32930590 DOI: 10.1021/Acs.Jpcb.0C05761 |
0.79 |
|
| 2020 |
Rolfes JD, Neese F, Pantazis DA. All-electron scalar relativistic basis sets for the elements Rb-Xe. Journal of Computational Chemistry. PMID 32484577 DOI: 10.1002/Jcc.26355 |
0.411 |
|
| 2020 |
Neale SE, Pantazis DA, Macgregor SA. Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysis. Dalton Transactions (Cambridge, England : 2003). PMID 32363358 DOI: 10.1039/d0dt00993h |
0.325 |
|
| 2020 |
Cox N, Pantazis DA, Lubitz W. Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data. Annual Review of Biochemistry. PMID 32208765 DOI: 10.1146/annurev-biochem-011520-104801 |
0.31 |
|
| 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 |
0.549 |
|
| 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 |
0.502 |
|
| 2019 |
Chrysina M, de Mendonça Silva JC, Zahariou G, Pantazis DA, Ioannidis N. Proton Translocation via Tautomerization of Asn298 During the S-S State Transition in the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry. B. PMID 30888175 DOI: 10.1021/acs.jpcb.9b02317 |
0.325 |
|
| 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 |
0.787 |
|
| 2019 |
Pantazis DA. Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry DFT and Multireference DMRG Perspectives. Journal of Chemical Theory and Computation. PMID 30645093 DOI: 10.1021/acs.jctc.8b00969 |
0.328 |
|
| 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 |
0.497 |
|
| 2017 |
Roemelt M, Krewald V, Pantazis DA. Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed Valence Manganese Complex. Journal of Chemical Theory and Computation. PMID 29211960 DOI: 10.1021/acs.jctc.7b01035 |
0.361 |
|
| 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 |
0.494 |
|
| 2017 |
Paul S, Cox N, Pantazis DA. What Can We Learn from a Biomimetic Model of Nature's Oxygen-Evolving Complex? Inorganic Chemistry. PMID 28291351 DOI: 10.1021/acs.inorgchem.6b02777 |
0.356 |
|
| 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 |
0.506 |
|
| 2016 |
Retegan M, Pantazis DA. Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications. Chemical Science. 7: 6463-6476. PMID 28451104 DOI: 10.1039/c6sc02340a |
0.321 |
|
| 2016 |
Krewald V, Pantazis DA. Understanding and tuning the properties of redox-accumulating manganese helicates. Dalton Transactions (Cambridge, England : 2003). PMID 27774547 DOI: 10.1039/c6dt02800d |
0.326 |
|
| 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 |
0.488 |
|
| 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 |
0.48 |
|
| 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 |
0.469 |
|
| 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 |
0.509 |
|
| 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 |
0.508 |
|
| 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 |
0.454 |
|
| 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 |
0.478 |
|
| 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 |
0.505 |
|
| 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 |
0.419 |
|
| 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 |
0.45 |
|
| 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 |
0.451 |
|
| 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 |
0.493 |
|
| 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 |
0.485 |
|
| 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 |
0.521 |
|
| 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 |
0.55 |
|
| 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 |
0.522 |
|
| 2013 |
Retegan M, Neese F, Pantazis DA. Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II. Journal of Chemical Theory and Computation. 9: 3832-42. PMID 26584129 DOI: 10.1021/Ct400477J |
0.528 |
|
| 2013 |
Pérez Navarro M, Ames WM, Nilsson H, Lohmiller T, Pantazis DA, Rapatskiy L, Nowaczyk MM, Neese F, Boussac A, Messinger J, Lubitz W, Cox N. Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer. Proceedings of the National Academy of Sciences of the United States of America. 110: 15561-6. PMID 24023065 DOI: 10.1073/Pnas.1304334110 |
0.459 |
|
| 2013 |
Krewald V, Neese F, Pantazis DA. On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalysts. Journal of the American Chemical Society. 135: 5726-39. PMID 23527603 DOI: 10.1021/Ja312552F |
0.517 |
|
| 2013 |
Cox N, Pantazis DA, Neese F, Lubitz W. Biological water oxidation. Accounts of Chemical Research. 46: 1588-96. PMID 23506074 DOI: 10.1021/Ar3003249 |
0.591 |
|
| 2012 |
Pantazis DA, Ames W, Cox N, Lubitz W, Neese F. Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state. Angewandte Chemie (International Ed. in English). 51: 9935-40. PMID 22907906 DOI: 10.1002/Anie.201204705 |
0.478 |
|
| 2011 |
Ames W, Pantazis DA, Krewald V, Cox N, Messinger J, Lubitz W, Neese F. Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions. Journal of the American Chemical Society. 133: 19743-57. PMID 22092013 DOI: 10.1021/Ja2041805 |
0.58 |
|
| 2011 |
Atanasov M, Ganyushin D, Pantazis DA, Sivalingam K, Neese F. Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes. Inorganic Chemistry. 50: 7460-77. PMID 21744845 DOI: 10.1021/Ic200196K |
0.476 |
|
| 2011 |
Su JH, Cox N, Ames W, Pantazis DA, Rapatskiy L, Lohmiller T, Kulik LV, Dorlet P, Rutherford AW, Neese F, Boussac A, Lubitz W, Messinger J. The electronic structures of the S(2) states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol. Biochimica Et Biophysica Acta. 1807: 829-40. PMID 21406177 DOI: 10.1016/J.Bbabio.2011.03.002 |
0.525 |
|
| 2011 |
Cox N, Rapatskiy L, Su JH, Pantazis DA, Sugiura M, Kulik L, Dorlet P, Rutherford AW, Neese F, Boussac A, Lubitz W, Messinger J. Effect of Ca2+/Sr2+ substitution on the electronic structure of the oxygen-evolving complex of photosystem II: a combined multifrequency EPR, 55Mn-ENDOR, and DFT study of the S2 state. Journal of the American Chemical Society. 133: 3635-48. PMID 21341708 DOI: 10.1021/Ja110145V |
0.506 |
|
| 2011 |
Neese F, Pantazis DA. What is not required to make a single molecule magnet. Faraday Discussions. 148: 229-38; discussion 2. PMID 21322486 DOI: 10.1039/C005256F |
0.434 |
|
| 2010 |
Lassalle-Kaiser B, Hureau C, Pantazis DA, Pushkar Y, Guillot R, Yachandra VK, Yano J, Neese F, Anxolabéhère-Mallart E. Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation. Energy & Environmental Science. 3: 924-938. PMID 24772190 DOI: 10.1039/B926990H |
0.494 |
|
| 2010 |
Pantazis DA, Krewald V, Orio M, Neese F. Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism. Dalton Transactions (Cambridge, England : 2003). 39: 4959-67. PMID 20419188 DOI: 10.1039/C001286F |
0.481 |
|
| 2009 |
Pantazis DA, Neese F. All-Electron Scalar Relativistic Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation. 5: 2229-38. PMID 26616609 DOI: 10.1021/Ct900090F |
0.457 |
|
| 2009 |
Baffert C, Orio M, Pantazis DA, Duboc C, Blackman AG, Blondin G, Neese F, Deronzier A, Collomb MN. Trinuclear terpyridine frustrated spin system with a Mn(IV)3O4 core: synthesis, physical characterization, and quantum chemical modeling of its magnetic properties. Inorganic Chemistry. 48: 10281-8. PMID 19795871 DOI: 10.1021/Ic901409Y |
0.475 |
|
| 2009 |
Orio M, Pantazis DA, Petrenko T, Neese F. Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory. Inorganic Chemistry. 48: 7251-60. PMID 19722694 DOI: 10.1021/Ic9005899 |
0.467 |
|
| 2009 |
Pantazis DA, Orio M, Petrenko T, Zein S, Lubitz W, Messinger J, Neese F. Structure of the oxygen-evolving complex of photosystem II: information on the S(2) state through quantum chemical calculation of its magnetic properties. Physical Chemistry Chemical Physics : Pccp. 11: 6788-98. PMID 19639153 DOI: 10.1039/B907038A |
0.551 |
|
| 2009 |
Pantazis DA, Orio M, Petrenko T, Zein S, Bill E, Lubitz W, Messinger J, Neese F. A new quantum chemical approach to the magnetic properties of oligonuclear transition-metal complexes: application to a model for the tetranuclear manganese cluster of photosystem II. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 5108-23. PMID 19326375 DOI: 10.1002/Chem.200802456 |
0.534 |
|
| 2009 |
Orio M, Pantazis DA, Neese F. Density functional theory. Photosynthesis Research. 102: 443-53. PMID 19238578 DOI: 10.1007/S11120-009-9404-8 |
0.465 |
|
| 2008 |
Bühl M, Reimann C, Pantazis DA, Bredow T, Neese F. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation. 4: 1449-59. PMID 26621431 DOI: 10.1021/ct800172j |
0.432 |
|
| 2008 |
Pantazis DA, Chen XY, Landis CR, Neese F. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. Journal of Chemical Theory and Computation. 4: 908-19. PMID 26621232 DOI: 10.1021/Ct800047T |
0.454 |
|
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