Frank Neese
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German chemist
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Frank Neesechemistry Degrees
Chemistry
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Computational Chemistry
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Quantum Chemistry
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Chemistry
Frank Neese's Degrees
- PhD Chemistry University of Bonn
Why Is Frank Neese Influential?
(Suggest an Edit or Addition)According to Wikipedia, Frank Neese is a German theoretical chemist at the Max Planck Institute for Coal Research. He is the author of more than 440 scientific articles in journals of Chemistry, Biochemistry and Physics. His work focuses on the theory of magnetic spectroscopies and their experimental and theoretical application, local pair natural orbital correlation theories, spectroscopy oriented configuration interaction, electronic and geometric structure and reactivity of transition metal complexes and metalloenzymes. He is lead author of the ORCA quantum chemistry computer program. His methods have been applied to a range of problems in coordination chemistry, homogeneous catalysis, and bioinorganic chemistry.
Frank Neese's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- The ORCA program system (2012) (7852)
- Software update: the ORCA program system, version 4.0 (2018) (2788)
- Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange (2009) (1579)
- Density functional theory (2009) (1317)
- Geometric and electronic structure/function correlations in non-heme iron enzymes. (2000) (1198)
- An efficient and near linear scaling pair natural orbital based local coupled cluster method. (2013) (990)
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals. (2013) (954)
- All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. (2008) (871)
- The ORCA quantum chemistry program package. (2020) (852)
- Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling (2009) (839)
- An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix (2003) (654)
- X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor (2011) (653)
- Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. (2016) (556)
- An overlap fitted chain of spheres exchange method. (2011) (507)
- Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS). (2006) (506)
- Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations. (2005) (488)
- Magnetic blocking in a linear iron(I) complex. (2013) (481)
- Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. (2015) (436)
- Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. (2009) (435)
- Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory (2001) (423)
- Biological water oxidation. (2013) (416)
- Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. (2009) (404)
- Slow magnetization dynamics in a series of two-coordinate iron(II) complexes (2013) (404)
- Electronic structure of bis(imino)pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational study. (2006) (379)
- Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation (2014) (374)
- Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case study. (2006) (370)
- Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory (2002) (359)
- Double-hybrid density functional theory for excited electronic states of molecules. (2007) (346)
- Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems (2004) (339)
- Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state. (2012) (316)
- Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory. (2007) (314)
- A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier (2016) (296)
- A spectroscopy oriented configuration interaction procedure (2003) (292)
- Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory (2003) (280)
- A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry (2006) (280)
- 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)]. (2018) (277)
- First-principles calculations of zero-field splitting parameters. (2006) (274)
- Comparison of two efficient approximate Hartee–Fock approaches (2009) (261)
- Automatic Generation of Auxiliary Basis Sets. (2017) (254)
- Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities (2007) (252)
- Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions. (2011) (250)
- What is not required to make a single molecule magnet. (2011) (248)
- Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. (2007) (247)
- All-Electron Scalar Relativistic Basis Sets for the Lanthanides. (2009) (244)
- Mechanism of the six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase. (2002) (242)
- Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy. (2007) (240)
- 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. (2012) (237)
- An Octahedral Coordination Complex of Iron(VI) (2006) (235)
- Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes. (1998) (234)
- Theoretical evidence for the singlet diradical character of square planar nickel complexes containing two o-semiquinonato type ligands. (2002) (234)
- Prediction of iron K-edge absorption spectra using time-dependent density functional theory. (2008) (222)
- Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics. (2014) (217)
- 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-)). (2003) (215)
- Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state (2011) (214)
- 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. (2005) (214)
- A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. (2017) (214)
- First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets (2015) (213)
- Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy. (2010) (211)
- Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? (2011) (209)
- 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. (2015) (209)
- All-Electron Scalar Relativistic Basis Sets for the Actinides (2011) (207)
- Software update: The ORCA program system—Version 5.0 (2022) (206)
- Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method. (2010) (196)
- 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. (2011) (196)
- Calculating absorption shifts for retinal proteins: computational challenges. (2005) (194)
- 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. (2015) (193)
- A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(II) complexes with single-molecule magnet behavior (2013) (192)
- Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals. (2009) (187)
- Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics. (2009) (185)
- Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra (2008) (184)
- A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy. (2013) (184)
- Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters. (2005) (181)
- 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. (2003) (178)
- Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory. (2010) (177)
- Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra. (2005) (174)
- Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations. (2007) (172)
- A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state (2018) (171)
- Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexes. (2010) (171)
- 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. (2004) (170)
- Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. (2016) (166)
- 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). (1999) (165)
- Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization. (2011) (164)
- Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study. (2006) (158)
- Accurate theoretical chemistry with coupled pair models. (2009) (157)
- 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. (2007) (154)
- Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound. (2004) (152)
- Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals. (2011) (152)
- X-ray structures of copper(II) and nickel(II) radical salen complexes: the preference of galactose oxidase for copper(II). (2010) (149)
- Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications. (2007) (148)
- Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+. (2004) (146)
- Structural, spectroscopic, and computational study of an octahedral, non-heme [Fe-NO](6-8) Series: [Fe(NO)(cyclam-ac)]2+/+/0. (2004) (146)
- 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. (2005) (138)
- 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. (2013) (136)
- Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer (2013) (135)
- Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase. (2005) (131)
- How to build molecules with large magnetic anisotropy. (2009) (131)
- Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods. (2011) (130)
- Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals (2002) (125)
- Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches. (2010) (125)
- Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+. (2005) (124)
- Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective (2017) (123)
- The mechanism of homogeneous CO2 reduction by Ni(cyclam): product selectivity, concerted proton-electron transfer and C-O bond cleavage. (2014) (123)
- 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. (2013) (122)
- Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes. (2011) (120)
- Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor (2014) (118)
- Structure of the oxygen-evolving complex of photosystem II: information on the S(2) state through quantum chemical calculation of its magnetic properties. (2009) (115)
- Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. (2008) (113)
- THE ELECTRONIC STRUCTURE OF CUA : A NOVEL MIXED-VALENCE DINUCLEAR COPPER ELECTRON-TRANSFER CENTER (1996) (113)
- The geometric and electronic structure of [(cyclam-acetato)Fe(N)]+: a genuine iron(v) species with a ground-state spin S = 1/2. (2005) (111)
- SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. (2016) (110)
- A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc03124a (2015) (110)
- Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals (2007) (109)
- 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. (2009) (108)
- The ligand field of the azido ligand: insights into bonding parameters and magnetic anisotropy in a Co(II)-azido complex. (2015) (107)
- Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra (2017) (106)
- Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems. (2019) (103)
- A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds. (2008) (102)
- Theoretical bioinorganic chemistry: the electronic structure makes a difference. (2007) (101)
- Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions. (2011) (101)
- Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers. (2009) (101)
- Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties. (2003) (100)
- NAMD goes quantum: An integrative suite for QM/MM simulations (2018) (99)
- Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. (2013) (99)
- A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation. (2012) (99)
- Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods. (2006) (99)
- The Purple Mixed-Valence CuA Center in Nitrous-oxide Reductase: EPR of the Copper-63-, Copper-65-, and Both Copper-65- and [15N]Histidine-Enriched Enzyme and a Molecular Orbital Interpretation (1996) (98)
- Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study (2009) (98)
- Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics (2019) (98)
- Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods. (2011) (97)
- Square planar vs tetrahedral coordination in diamagnetic complexes of nickel(II) containing two bidentate pi-radical monoanions. (2005) (97)
- Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes (2001) (97)
- Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactions. (2004) (96)
- Understanding the Nature of the CH···HC Interactions in Alkanes. (2013) (96)
- Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency (2014) (96)
- o-Iminobenzosemiquinonato(1-) and o-amidophenolato(2-) complexes of palladium(II) and platinum(II): a combined experimental and density functional theoretical study. (2002) (96)
- Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core Revisited. (2011) (95)
- Interaction of radical pairs through-bond and through-space: scope and limitations of the point-dipole approximation in electron paramagnetic resonance spectroscopy. (2009) (95)
- Palladium-catalysed electrophilic aromatic C–H fluorination (2018) (94)
- SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. (2017) (93)
- The unusual electronic structure of dinitrosyl iron complexes. (2010) (93)
- Towards a pair natural orbital coupled cluster method for excited states. (2016) (92)
- 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. (2007) (92)
- Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory. (2009) (92)
- A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors. (2013) (92)
- Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. (2017) (92)
- Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model. (2012) (91)
- Calibration of scalar relativistic density functional theory for the calculation of sulfur K-edge X-ray absorption spectra. (2010) (91)
- Electronic Structure of Activated Bleomycin: Oxygen Intermediates in Heme versus Non-Heme Iron (2000) (91)
- All-electron scalar relativistic basis sets for the 6p elements (2012) (91)
- Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory. (2011) (90)
- Manganese K-edge X-ray absorption spectroscopy as a probe of the metal-ligand interactions in coordination compounds. (2012) (89)
- A comparative study of single reference correlation methods of the coupled-pair type (2008) (89)
- Chemical applications carried out by local pair natural orbital based coupled-cluster methods. (2014) (89)
- QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study (2006) (88)
- Improved correlation energy extrapolation schemes based on local pair natural orbital methods. (2012) (87)
- Spectroscopic Evidence for the Two C-H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase. (2016) (87)
- Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism. (2010) (86)
- Catalysis via homolytic substitutions with C-O and Ti-O bonds: oxidative additions and reductive eliminations in single electron steps. (2009) (86)
- The electronic structure of iron corroles: a combined experimental and quantum chemical study. (2008) (85)
- SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals. (2016) (85)
- Recent developments in biological water oxidation. (2016) (85)
- Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field Study. (2015) (85)
- Spectroscopic and computational studies of an end-on bound superoxo-Cu(II) complex: geometric and electronic factors that determine the ground state. (2010) (85)
- Mössbauer spectroscopy as a probe of magnetization dynamics in the linear iron(I) and iron(II) complexes [Fe(C(SiMe3)3)2](1-/0.). (2013) (84)
- On the theoretical prediction of fluorescence rates from first principles using the path integral approach. (2018) (82)
- A metal-metal bond in the light-induced state of [NiFe] hydrogenases with relevance to hydrogen evolution. (2013) (82)
- Bis(α-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 (2007) (81)
- Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy (2015) (81)
- Theoretical determination of the zero-field splitting in copper acetate monohydrate. (2011) (79)
- 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. (2011) (78)
- Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases. (2012) (78)
- Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods. (2011) (76)
- Vibrational markers for the open-shell character of transition metal bis-dithiolenes: an infrared, resonance raman, and quantum chemical study. (2006) (76)
- Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches. (2016) (76)
- Electronic structure and reactivity of low-spin Fe(III)-hydroperoxo complexes: comparison to activated bleomycin. (2002) (76)
- First-principles calculations of magnetic circular dichroism spectra. (2008) (75)
- New insights from spectroscopy into the structure/function relationships of lipoxygenases. (1997) (75)
- On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalysts. (2013) (75)
- Molecular and electronic structures of tetrahedral complexes of nickel and cobalt containing N,N'-disubstituted, bulky o-diiminobenzosemiquinonate(1-) π-radical ligands (2006) (75)
- Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.). (2014) (75)
- Synthesis and spectroscopic characterization of copper(II)-nitrito complexes with hydrotris(pyrazolyl)borate and related coligands. (2007) (74)
- Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 method. (2010) (73)
- Bio-inspired mechanistic insights into CO₂ reduction. (2015) (73)
- Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. (2018) (73)
- Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers (2019) (73)
- Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst. (2016) (72)
- 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. (2015) (72)
- Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions. (2016) (72)
- Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations. (2005) (72)
- Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory. (2016) (71)
- Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study. (2014) (71)
- Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes. (2017) (71)
- Noninnocence of the ligand glyoxal-bis(2-mercaptoanil). The electronic structures of [Fe(gma)]2, [Fe(gma)(py)] x 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. (2003) (70)
- Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function. (2013) (70)
- Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. (2016) (70)
- 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, CH(3)O, CN, NO). The S = 1/2 <==>3/2 Spin equilibrium of [FeL(Pr)(NO)]. (2002) (69)
- Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study. (2017) (69)
- Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study. (2013) (68)
- Nonoxovanadium(IV) and oxovanadium(V) complexes with mixed O, X, O-donor ligands (X = S, Se, P, or PO). (2004) (68)
- Spectroscopic and electronic structure studies of protocatechuate 3,4-dioxygenase: nature of tyrosinate-Fe(III) bonds and their contribution to reactivity. (2002) (67)
- Spin density distribution in five- and six-coordinate iron(II)-porphyrin NO complexes evidenced by magnetic circular dichroism spectroscopy. (2005) (67)
- Reversible C-C bond formation between redox-active pyridine ligands in iron complexes. (2012) (66)
- Reactions of nitric oxide with nitronyl nitroxides and oxygen: prediction of nitrite and nitrate formation by kinetic simulation. (1995) (66)
- Surface Adsorption Energetics Studied with "Gold Standard" Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110). (2016) (66)
- Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems. (2012) (65)
- Spin–phonon couplings in transition metal complexes with slow magnetic relaxation (2018) (65)
- Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction. (2017) (64)
- Phenoxyl radicals hydrogen-bonded to imidazolium: analogues of tyrosyl D. of photosystem II: high-field EPR and DFT studies. (2005) (64)
- Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes. (2008) (63)
- The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II. (2014) (63)
- 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. (2009) (62)
- L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz. (2014) (62)
- Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. (2018) (62)
- Hydrogen Bond Network between Amino Acid Radical Intermediates on the Proton-Coupled Electron Transfer Pathway of E. coli α2 Ribonucleotide Reductase (2014) (61)
- Artificial photosynthesis: understanding water splitting in nature (2015) (61)
- Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space. (2013) (61)
- Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. (2017) (60)
- The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry (2014) (60)
- Cryoreduction of the NO-adduct of taurine:alpha-ketoglutarate dioxygenase (TauD) yields an elusive {FeNO}(8) species. (2010) (59)
- Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework (2019) (59)
- Six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase: insights from density functional theory studies. (2015) (58)
- 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. (2017) (58)
- Characterization of a genuine iron(V)-nitrido species by nuclear resonant vibrational spectroscopy coupled to density functional calculations. (2007) (58)
- Configuration interaction calculation of electronic g tensors in transition metal complexes (2001) (58)
- Oxygen activation in extradiol catecholate dioxygenases – a density functional study (2012) (57)
- Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal-Ligand Covalency. (1999) (57)
- Mixed-Valent {FeIV(μ-O)(μ-carboxylato)2FeIII}3+ Core (2003) (57)
- A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions (2011) (57)
- High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory. (2013) (56)
- 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. (2007) (56)
- Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps. (2016) (55)
- 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. (2013) (55)
- Iron(II) complexes with redox-active tetrazene (RNNNNR) ligands. (2009) (55)
- Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum Chemistry (2009) (55)
- Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculations. (2004) (55)
- Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity. (2018) (54)
- A Structurally Characterized Nonheme Cobalt-Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction. (2016) (54)
- Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study. (2014) (54)
- Focusing the view on nature's water-splitting catalyst (2008) (54)
- The Yandulov/Schrock cycle and the nitrogenase reaction: pathways of nitrogen fixation studied by density functional theory. (2005) (54)
- Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trends. (2008) (54)
- The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge. (2017) (53)
- An unusual stable mononuclear Mn(III) bis-terpyridine complex exhibiting Jahn-Teller compression: electrochemical synthesis, physical characterisation and theoretical study. (2009) (53)
- Theoretical Spectroscopy of the NiII Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases (2013) (53)
- Definition of magneto-structural correlations for the MnII ion. (2008) (53)
- Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory (2016) (52)
- One-electron contributions to the g-tensor for second-order Douglas-Kroll-Hess theory. (2012) (52)
- Sum‐over‐states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study (2004) (52)
- A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method. (2015) (51)
- Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory. (2018) (51)
- Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes. (2009) (51)
- Calculation of electronic g-tensors using coupled cluster theory. (2009) (50)
- Dimanganese catalase—spectroscopic parameters from broken-symmetry density functional theory of the superoxidized MnIII/MnIV state (2005) (50)
- Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. (2016) (50)
- Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme (2019) (50)
- TRAPPING OF NITRIC OXIDE FORMED DURING PHOTOLYSIS OF SODIUM NITROPRUSSIDE IN AQUEOUS AND LIPID PHASES: AN ELECTRON SPIN RESONANCE STUDY (1995) (50)
- 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. (2010) (49)
- Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mössbauer and EPR spectroscopy (2012) (49)
- Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains. (2015) (49)
- Preference towards five-coordination in Ti silicalite-1 upon molecular adsorption. (2013) (49)
- NADH Oxidation by the Na+-translocating NADH:Quinone Oxidoreductase from Vibrio cholerae (2004) (48)
- A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. (2010) (48)
- A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexes. (2009) (47)
- Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations. (2009) (47)
- How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis. (2012) (47)
- Importance of the anisotropic exchange interaction for the magnetic anisotropy of polymetallic systems. (2007) (47)
- Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II. (2013) (46)
- Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure. (2014) (46)
- Automatic active space selection for the similarity transformed equations of motion coupled cluster method. (2017) (46)
- Interpretation and Calculation of Spin‐Hamiltonian Parameters in Transition Metal Complexes (2003) (46)
- ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase. (2012) (46)
- A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states. (2019) (46)
- Formation of Agostic Structures Driven by London Dispersion. (2018) (46)
- All‐electron scalar relativistic basis sets for the elements Rb–Xe (2020) (46)
- Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study (2018) (46)
- Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. (2021) (45)
- Spectroscopic and theoretical study of a mononuclear manganese(III) complex exhibiting a tetragonally compressed geometry. (2008) (45)
- Spin interaction in octahedral zinc complexes of mono- and diradical Schiff and mannich bases. (2010) (45)
- Electronic structure of a weakly antiferromagnetically coupled Mn(II)Mn(III) model relevant to manganese proteins: a combined EPR, 55Mn-ENDOR, and DFT study. (2011) (45)
- Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals. (2018) (45)
- A fully delocalized mixed-valence bis-μ(thiolato) dicopper complex: a structural and functional model of the biological CuA center. (2011) (44)
- 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. (2010) (44)
- Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics (2020) (44)
- Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory (2019) (44)
- Trinuclear terpyridine frustrated spin system with a Mn(IV)3O4 core: synthesis, physical characterization, and quantum chemical modeling of its magnetic properties. (2009) (44)
- Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere (2012) (44)
- Correlated wavefunction methods in bioinorganic chemistry (2011) (44)
- Structural investigations of the CuA centre of nitrous oxide reductase from Pseudomonas stutzeri by site-directed mutagenesis and X-ray absorption spectroscopy. (2000) (44)
- Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids. (2014) (44)
- Experimental and theoretical EPR study of Jahn-Teller-active [HIPTN(3)N]MoL complexes (L = N(2), CO, NH(3)). (2010) (44)
- Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory. (2018) (44)
- Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation. (2010) (43)
- 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. (2015) (43)
- Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry (2017) (43)
- 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. (2014) (42)
- Molecular and electronic structures of oxo-bis(benzene-1,2-dithiolato)chromate(V) monoanions. A combined experimental and density functional study. (2006) (42)
- Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I). (2016) (42)
- Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex. (2016) (41)
- The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy. (2013) (41)
- Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings. (2015) (41)
- The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. (2010) (41)
- 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. (2009) (40)
- Enhanced Electrophilicity of Heterobimetallic Bi-Rh Paddlewheel Carbene Complexes: A Combined Experimental, Spectroscopic, and Computational Study. (2018) (40)
- Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol. (2015) (39)
- Pulsed EPR investigations of systems modeling molybdenum enzymes: hyperfine and quadrupole parameters of oxo-17O in [Mo 17O(SPh)4]-. (2005) (39)
- A near-linear scaling equation of motion coupled cluster method for ionized states. (2018) (39)
- Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method (2013) (39)
- Electronic structure of binuclear mixed valence copper azacryptates derived from integrated advanced EPR and DFT calculations. (2006) (38)
- Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes. (2018) (38)
- Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases. (2010) (38)
- Five-coordinate MnIV intermediate in the activation of nature’s water splitting cofactor (2019) (38)
- EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F. (2005) (38)
- Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations. (2010) (37)
- Effect of N-methylation of macrocyclic amine ligands on the spin state of iron(III): a tale of two fluoro complexes. (2006) (37)
- 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. (2018) (37)
- Outer-sphere contributions to the electronic structure of type zero copper proteins. (2012) (37)
- Multireference ab initio calculations on reaction intermediates of the multicopper oxidases. (2006) (37)
- Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni(II)Se4 Coordination Complex. (2015) (37)
- Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study (2011) (37)
- Electronic Structures of the [Fe(N2)(SiP(iPr)3)](+1/0/-1) Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. (2016) (36)
- Free reaction enthalpy profile of the Schrock cycle derived from density functional theory calculations on the full [Mo(HIPT)N3N] catalyst. (2015) (35)
- Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods (2020) (35)
- Correlated ab initio calculation of electronic g-tensors using a sum over states formulation (2003) (35)
- Unveiling the photophysical properties of Boron-dipyrromethene dyes using a new accurate excited state coupled cluster method. (2019) (35)
- Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase (2014) (35)
- Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple. (2014) (35)
- Reductive activation of the heme iron–nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical study (2012) (34)
- Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins. (2014) (34)
- 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. (2012) (34)
- 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. (2010) (34)
- The furan microsolvation blind challenge for quantum chemical methods: First steps. (2018) (34)
- Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters (2018) (34)
- Computational molecular spectroscopy (2021) (34)
- Comparison of fully internally and strongly contracted multireference configuration interaction procedures. (2016) (34)
- Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach. (2017) (34)
- The reaction mechanism of Cytochrome P450 NO reductase: a detailed quantum mechanics/molecular mechanics study. (2011) (33)
- Zero-field splitting in a series of structurally related mononuclear Ni(II)-bispidine complexes. (2012) (33)
- Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity (2019) (33)
- A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications. (2017) (33)
- Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry. (2018) (33)
- Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations. (2012) (33)
- Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations (2015) (33)
- Octahedral non-heme oxo and non-oxo Fe(IV) complexes: an experimental/theoretical comparison. (2006) (33)
- Unsymmetrical one-electron oxidized Ni(II)-bis(salicylidene) complexes: a protonation-induced shift of the oxidation site. (2010) (33)
- Approximate second-order SCF convergence for spin unrestricted wavefunctions (2000) (32)
- Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet-Triplet Emitters for Organic Light-Emitting Diodes. (2016) (32)
- Azurin as a protein scaffold for a low-coordinate nonheme iron site with a small-molecule binding pocket. (2012) (32)
- Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. (2018) (32)
- Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam). (2008) (32)
- Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods (2020) (32)
- Electronic structure of the cysteine thiyl radical: a DFT and correlated ab initio study. (2004) (32)
- The coupled electron pair approximation: variational formulation and spin adaptation (2010) (31)
- The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term (2012) (31)
- Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2 (2014) (31)
- Electron-Mediating CuA Centers in Proteins: A Comparative High Field 1H ENDOR Study (2002) (31)
- Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective (2010) (31)
- Spectroscopy of non-heme iron thiolate complexes: insight into the electronic structure of the low-spin active site of nitrile hydratase. (2005) (30)
- Probing the ground state of the purple mixed valence CuA center in nitrous oxide reductase: a CW ENDOR (X-band) study of the 65Cu, 15N-histidine labeled enzyme and interpretation of hyperfine couplings by molecular orbital calculations (1998) (30)
- Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. (2016) (30)
- Generation, Spectroscopic, and Chemical Characterization of an Octahedral Iron(V)-Nitrido Species with a Neutral Ligand Platform. (2017) (30)
- Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions (2007) (30)
- 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. (2005) (30)
- Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals. (2018) (29)
- Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]. (2020) (29)
- Hydrogen-bonding effects on the reactivity of [X-Fe(III)-O-Fe(IV)═O] (X = OH, F) complexes toward C-H bond cleavage. (2013) (29)
- NosX function connects to nitrous oxide (N2O) reduction by affecting the CuZ center of NosZ and its activity in vivo (2005) (29)
- All‐electron basis sets for heavy elements (2014) (29)
- High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad. (2017) (29)
- Dynamic hydrogen-bonding network in the distal pocket of the nitrosyl complex of Pseudomonas aeruginosa cd1 nitrite reductase. (2011) (28)
- 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. (2011) (28)
- Quantum Chemistry and EPR Parameters (2017) (28)
- Pentahaem cytochrome c nitrite reductase: reaction with hydroxylamine, a potential reaction intermediate and substrate. (2001) (28)
- Fragmentation of the (Cyclam‐acetato)iron Azide Cation in the Gas Phase (2007) (28)
- 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. (2009) (28)
- Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation. (2017) (28)
- First-principles calculation of nuclear resonance vibrational spectra (2007) (28)
- How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. (2015) (28)
- Excitation wavelength dependent O2 release from copper(II)-superoxide compounds: laser flash-photolysis experiments and theoretical studies. (2014) (28)
- Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations (2012) (28)
- Multilevel Approaches within the Local Pair Natural Orbital Framework. (2017) (28)
- Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues. (2016) (27)
- Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster Method. (2018) (27)
- What is the most efficient way to reach the canonical MP2 basis set limit? (2013) (27)
- Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2). (2019) (27)
- Electronic structures of five-coordinate complexes of iron containing zero, one, or two pi-radical ligands: a broken-symmetry density functional theoretical study. (2007) (27)
- The photochemistry of [Fe(III)N3(cyclam-ac)]PF6 at 266 nm. (2012) (26)
- Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods. (2011) (26)
- Protein Matrix Control of Reaction Center Excitation in Photosystem II (2020) (26)
- Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1-, 2-, 3-; L = dithiolene). (2011) (25)
- Cobalt Phosphino-α-Iminopyridine-Catalyzed Hydrofunctionalization of Alkenes: Catalyst Development and Mechanistic Analysis (2016) (25)
- Decay of iron(V) nitride complexes by a N-N bond-coupling reaction in solution: a combined spectroscopic and theoretical analysis. (2014) (25)
- Zero‐Field Splitting (2004) (25)
- Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application (2009) (25)
- Insights into the chemistry of transient P-chlorophosphanyl complexes. (2010) (25)
- Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2). (2018) (25)
- Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations (2020) (25)
- 2,3,5,6-Tetrafluorophenylnitren-4-yl: electron paramagnetic resonance spectroscopic characterization of a quartet-ground-state nitreno radical. (2008) (25)
- A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes. (2014) (25)
- Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T) (2016) (24)
- A well-defined terminal vanadium(III) oxo complex. (2014) (24)
- Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. (2017) (24)
- Computational Design of Near-Infrared Fluorescent Organic Dyes Using An Accurate New Wavefunction Approach. (2019) (24)
- Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. (2018) (24)
- London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study. (2019) (24)
- A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study (2017) (24)
- Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes (2019) (24)
- A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry. (2016) (23)
- In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes. (2016) (23)
- 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. (2014) (23)
- London Dispersion Interactions in Pnictogen Cations [ECl2 ]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes. (2018) (23)
- Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons. (2017) (23)
- HFLD: A Non-empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. (2019) (22)
- Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method. (2017) (22)
- Electronic structure of nickel(II) and zinc(II) borohydrides from spectroscopic measurements and computational modeling. (2012) (22)
- Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes. (2017) (22)
- Structural and spectroscopic investigation of an anilinosalen cobalt complex with relevance to hydrogen production. (2013) (22)
- Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. (2018) (22)
- A Series of Iron Nitrosyl Complexes {Fe-NO}6-9 and a Fleeting {Fe-NO}10 Intermediate en route to a Metalacyclic Iron Nitrosoalkane. (2019) (22)
- Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency (17)O-Hyperfine EPR Spectroscopies and Density Functional Theory. (2015) (22)
- DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. (2021) (21)
- 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. (2006) (21)
- Theoretical insights into the magnetostructural correlations in Mn3-based single-molecule magnets. (2011) (21)
- Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2-/1- molecules. (2019) (21)
- Resolving the Manganese Oxidation States in the Oxygen‐evolving Catalyst of Natural Photosynthesis (2015) (21)
- Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. (2020) (20)
- Experimental and computational investigation of thiolate alkylation in Ni(II) and Zn(II) complexes: role of the metal on the sulfur nucleophilicity. (2011) (20)
- Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin. (2012) (20)
- Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model (2019) (20)
- Reactivity studies on [Cp′MnX(thf)]2: manganese amide and polyhydride synthesis (2012) (20)
- Quantum Chemistry and Mssbauer Spectroscopy (2011) (20)
- Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformation. (2013) (20)
- Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. (2019) (20)
- Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters. (2015) (20)
- Insights into the Chemistry of Organic Structure-Directing Agents in the Synthesis of Zeolitic Materials (2018) (20)
- Accurate Spin-State Energetics for Aryl Carbenes. (2018) (19)
- An improved chain of spheres for exchange algorithm. (2021) (19)
- Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application. (2019) (19)
- High-Valent Iron-Oxo and -Nitrido Complexes: Bonding and Reactivity (2016) (19)
- Zwei ineinander umwandelbare Strukturen erklären die spektroskopischen Eigenschaften des Wasser oxidierenden Enzyms des Photosystems II im S2‐Zustand (2012) (19)
- Comparison of many‐particle representations for selected‐CI I: A tree based approach (2021) (19)
- 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. (2013) (19)
- Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes (2015) (19)
- 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. (2014) (19)
- A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function (2019) (18)
- Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers (2019) (18)
- Exchangeable oxygens in the vicinity of the molybdenum center of the high-pH form of sulfite oxidase and sulfite dehydrogenase. (2009) (18)
- Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study (2013) (18)
- Bioinorganic reaction mechanisms: from high-valent iron to bioorganometallic chemistry. (2003) (18)
- SORCI for photochemical and thermal reaction paths: A benchmark study (2014) (18)
- Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex. (2015) (17)
- Magnetic circular dichroism spectroscopy of weakly exchange coupled transition metal dimers: A model study (2009) (17)
- Spectroscopic and Quantum Chemical Study of the Ni(PPh2NC6H4CH2P(O)(OEt)22)2 Electrocatalyst for Hydrogen Production with Emphasis on the NiI Oxidation State (2014) (17)
- Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2 (2020) (17)
- Chapter 4:Quantum Chemical Approaches to Spin-Hamiltonian Parameters (2006) (17)
- A theoretical study of zero-field splitting in Fe(IV)S6 (S = 1) and Fe(III)S6 (S = 1/2) core complexes, [FeIV(Et2dtc)3−n(mnt)n](n−1)− and [FeIII(Et2dtc)3−n(mnt)n]n− (n = 0, 1, 2, 3): The origin of the magnetic anisotropy (2013) (17)
- Ultrafast primary processes of an iron-(III) azido complex in solution induced with 266 nm light. (2012) (17)
- Molecular and Electronic Structure of [MnVN(cyclam−acetato)]PF6. A Combined Experimental and DFT Study (2001) (16)
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
- Efficient simulation of overtones and combination bands in resonant Raman spectra. (2019) (16)
- An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional. (2011) (16)
- Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes (2020) (16)
- Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene (2020) (16)
- Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation (2018) (16)
- Vollautomatisierte quantenchemische Berechnung von Spin-Spin- gekoppelten magnetischen Kernspinresonanzspektren (2017) (15)
- Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II. (2019) (15)
- A realistic in silico model for structure/function studies of molybdenum–copper CO dehydrogenase (2016) (15)
- Theoretical Bioinorganic Spectroscopy (2006) (15)
- Mössbauer and computational investigation of a functional [NiFe] hydrogenase model complex. (2015) (15)
- Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory (2020) (15)
- Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms. (2020) (14)
- The first microsolvation step for furans: New experiments and benchmarking strategies. (2020) (14)
- New Boron(III) Blue Emitters for All-Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling (2019) (14)
- Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory (2020) (14)
- Deoxygenation of coordinated oxaphosphiranes: a new route to P=C double-bond systems. (2012) (14)
- 3,4,5,6-Tetrafluorophenylnitren-2-yl: a ground-state quartet triradical. (2010) (14)
- Historical Aspects of EPR Parameter Calculations (2004) (14)
- Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method. (2019) (14)
- EPR and Quantum Chemical Investigation of a Bioinspired Hydrogenase Model with a Redox-Active Ligand in the First Coordination Sphere (2015) (13)
- An unusal case of facile non-degenerate P-C bond making and breaking. (2012) (13)
- Synthetic and computational evaluation of regiodivergent epoxide opening for diol and polyol synthesis. (2014) (13)
- Productive Alkyne Metathesis with “Canopy Catalysts” Mandates Pseudorotation (2021) (13)
- Magnetic circular dichroism spectroscopy on the Cr8 antiferromagnetic ring (2010) (13)
- Strong Electronic and Magnetic Coupling in M4 (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers. (2020) (13)
- The catalytic Mn2+ sites in the enolase-inhibitor complex: crystallography, single-crystal EPR, and DFT calculations. (2007) (13)
- Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations (2021) (13)
- A trans-1,2 End-On Disulfide-Bridged Iron-Tetracarbene Dimer and Its Electronic Structure. (2015) (13)
- A toolchain for the automatic generation of computer codes for correlated wavefunction calculations (2017) (12)
- Ab initio study of intriguing coordination complexes: a metal field theory picture. (2008) (12)
- [OsF6 ]x- : Molecular Models for Spin-Orbit Entangled Phenomena. (2017) (12)
- Control of electronic properties of triphenylene by substitution (2012) (12)
- Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. (2020) (12)
- Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer (2019) (12)
- Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters. (2017) (12)
- Formyltetrahydrofolate decarbonylase synthesizes the active site CO ligand of O2-tolerant [NiFe] hydrogenase. (2019) (12)
- Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations. (2015) (11)
- Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems. (2018) (11)
- Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences. (2016) (11)
- Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study (2019) (11)
- Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster. (2017) (11)
- Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems. (2017) (11)
- A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra (2021) (11)
- Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model. (2017) (11)
- Der Yandulov‐Schrock‐Zyklus und die Nitrogenase‐Reaktion: dichtefunktionaltheoretische Untersuchung der Stickstoff‐Fixierung (2006) (11)
- An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory. (2020) (11)
- EPR/ENDOR and Theoretical Study of the Jahn-Teller-Active [HIPTN3N]MoVL Complexes (L = N-, NH). (2017) (10)
- A Reduced (β-Diketiminato)iron Complex with End-On and Side-On Nitriles: Strong Backbonding or Ligand Non-Innocence? (2012) (10)
- Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). (2017) (10)
- Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes. (2018) (10)
- Applications to EPR in Bioinorganic Chemistry (2004) (10)
- Probing Magnetic Excitations in CoII Single-Molecule Magnets by Inelastic Neutron Scattering (2018) (10)
- Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations (2021) (9)
- Dispersion Forces Drive the Formation of Uranium-Alkane Adducts. (2019) (9)
- Calculation of Magnetic Tensors and EPR Spectra for Free Radicals in Different Environments (2010) (9)
- The static response function in Kohn-Sham theory: an appropriate basis for its matrix representation in case of finite AO basis sets. (2014) (9)
- Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration (2010) (9)
- 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. (2020) (9)
- A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. (2017) (9)
- Einblicke in die Chemie kurzlebiger P‐Chlorphosphanyl‐Komplexe (2010) (9)
- Pulsed electron paramagnetic resonance spectroscopy of (33)S-labeled molybdenum cofactor in catalytically active bioengineered sulfite oxidase. (2014) (9)
- Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. (2019) (8)
- Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations (2021) (8)
- A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics (2020) (8)
- 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† (2021) (8)
- A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N–O Reagent as the “Amino” Source and “Oxidant” (2022) (8)
- Insights into the nature of the hydrogen bonding of *Tyr272 in apo-galactose oxidase. (2007) (8)
- Inactivation of the Na+-translocating NADH:ubiquinone oxidoreductase from Vibrio alginolyticus by reactive oxygen species. (2002) (8)
- Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding (2020) (8)
- Isolation of a Homoleptic Non-oxo Mo(V) Alkoxide Complex: Synthesis, Structure, and Electronic Properties of Penta-tert-Butoxymolybdenum (2020) (8)
- Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation (2021) (8)
- Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level—How to Control the Catalytic Network? (2021) (8)
- First Principles Approach to Spin‐Hamiltonian Parameters (2011) (8)
- The electronic structure of the mixed-valence copper dimer [Cu2{N(CH2CH2NCHCHNCH2CH2)3N}]3+‡ (1997) (8)
- Electronic Structure and Spectroscopy of “Superoxidized” Iron Centers in Model Systems: Theoretical and Experimental Trends (2008) (7)
- The Ligand-Field Paradigm (2008) (7)
- Abbau von Nitridoeisen(V)‐Komplexen durch N‐N‐Kupplung in Lösung: spektroskopische und theoretische Analyse (2014) (7)
- How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center (2021) (7)
- Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory (2021) (7)
- Spectroscopic and Theoretical Study on Siloxy-Based Molybdenum and Tungsten Alkylidyne Catalysts for Alkyne Metathesis (2021) (7)
- A Vertebrate-type Ferredoxin Domain in the Na+-translocating NADH Dehydrogenase from Vibrio cholerae* (2005) (7)
- Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions. (2017) (7)
- The [U2 F12 ]2- Anion of Sr[U2 F12 ]. (2018) (7)
- An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. (2018) (7)
- Cover Picture: Description of the Ground‐State Covalencies of the Bis(dithiolato) Transition‐Metal Complexes from X‐ray Absorption Spectroscopy and Time‐Dependent Density‐Functional Calculations (Chem. Eur. J. 10/2007) (2007) (7)
- On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligands. (2014) (6)
- Effect of Spin-Orbit Coupling on Phonon-Mediated Magnetic Relaxation in a Series of Zero-Valent Vanadium, Niobium, and Tantalum Isocyanide Complexes. (2021) (6)
- Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study† (2021) (6)
- Oxygen‐evolving Photosystem II (2014) (6)
- Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase (2015) (6)
- Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method. (2019) (6)
- Iron Azides with Cyclam-Derived Ligands: Are They Precursors for High-Valent Iron Nitrides in the Gas Phase? (2013) (6)
- Probing the ground state of the purple mixed valence Cu (1998) (6)
- Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation. (2021) (6)
- Electronic and Optical Properties of Eu2+-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective (2022) (6)
- Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin. (2021) (6)
- The SHARK integral generation and digestion system (2022) (6)
- Magnetic circular dichroism spectrum of the molybdenum(V) complex [Mo(O)Cl3dppe]: C-term signs and intensities for multideterminant excited doublet states. (2012) (6)
- Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods (2011) (6)
- Kombination von hochwertiger Spektroskopie, Quantenchemie und Katalyse: nicht nur eine Modeerscheinung (2017) (6)
- Elektronische Struktur und magnetische Anisotropie eines ungesättigten Cyclopentadienyleisen(I)‐Komplexes mit 15 Valenzelektronen (2017) (5)
- Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction. (2021) (5)
- First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr3+ Ions in Emeralds. (2021) (5)
- Introduction to Ligand Field Theory (2013) (5)
- 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 (2021) (5)
- Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V(IV)/V(III) complexes. (2020) (5)
- Computational Studies on Vibronic Coupling in Single Molecule Magnets: Impact on the Mechanism of Magnetic Relaxation (2018) (5)
- Theoretical spectroscopy and its impact on experiment (2008) (5)
- Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin (2021) (5)
- Conversion of a Fleeting Open‐Shell Iron Nitride into an Iron Nitrosyl (2019) (4)
- Coexistence of Two Different Distorted Octahedral [MnF6]3− Sites in K3[MnF6]: Manifestation in Spectroscopy and Magnetism (2021) (4)
- An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices (2021) (4)
- The iron–sulfur core in Rieske proteins is not symmetric (2014) (4)
- A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water (2021) (4)
- Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches (2022) (4)
- The EPR-Detectable Copper of Nitrous Oxide Reductase as a Model for CuA in Cytochrome c Oxidase: A Multifrequency Electron Paramagnetic Resonance Investigation (1993) (4)
- Bioanorganische Reaktionsmechanismen: von hochvalenten Eisenzentren zur Bioorganometallchemie (2003) (4)
- Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex (2021) (4)
- Synthesis, Detailed Characterization, and Theoretical Understanding of Mononuclear Chromium(III)-Containing Polyoxotungstates [CrIII(HXVW7O28)2] 13- (X: P, As) with Exceptionally Large Magnetic Anisotropy. (2014) (4)
- Where Is the Fluoro Wall?: A Quantum Chemical Investigation (2020) (4)
- 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 (2017) (4)
- Quantum computing in pharma: A multilayer embedding approach for near future applications (2022) (4)
- An excited state coupled-cluster study on indigo dyes (2021) (3)
- MAXNET Energy – Focusing Research in Chemical Energy Conversion on the Electrocatlytic Oxygen Evolution (2015) (3)
- The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methods. (2011) (3)
- Geometric and Electronic Structure/Function Correlations in Non‐heme Iron Enzymes (2000) (3)
- Back Cover: Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen‐Evolving Complex of Photosystem II in the S2 State (Angew. Chem. Int. Ed. 39/2012) (2012) (3)
- Electronic Structure of a Weakly Antiferromagnetically Coupled MnMn Model Relevant to Manganese Proteins: A Combined EPR, (2011) (3)
- Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory (2019) (3)
- Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis (2020) (3)
- Magnetic Properties and Electronic Structure of the S = 2 Complex [MnIII{(OPPh2)2N}3] Showing Field-Induced Slow Magnetization Relaxation. (2020) (3)
- Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases (2013) (3)
- A perturbative approach to multireference equation-of-motion coupled cluster (2021) (3)
- A Comparative Study of a Triphenylene Tricarbonyl Chromium Complex and Its Uncoordinated Arene Ligand on the Ag(111) Surface: Influence of the Complexation on the Adsorption (2009) (2)
- 57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. (2020) (2)
- Electronic structure analysis of electrochemical CO2 reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligands (2022) (2)
- Electron-mediating Cu(A) centers in proteins: a comparative high field (1)H ENDOR study. (2002) (2)
- [U2F12] anion of Sr[U2F12].** (2018) (2)
- X-Ray Spectroscopy (2013) (2)
- Cover Feature: London Dispersion Interactions in Pnictogen Cations [ECl2 ]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N -Heterocyclic Carbenes (Chem. Eur. J. 71/2018) (2018) (2)
- Comprehensive Studies of Magnetic Transitions and Spin-Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh3)2I2. (2022) (2)
- Ligandenumlagerungen an Fe/S-Cofaktoren: langsame Isomerisierung eines biomimetischen [2Fe-2S]-Clusters (2017) (2)
- Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin-orbit coupling effects. (2022) (2)
- Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies (2022) (2)
- Theoretical analysis of the long-distance limit of NMR chemical shieldings. (2022) (2)
- Light-induced water oxidation in photosynthesis (2014) (2)
- Mixed-Valent {Fe[supIV](¿-o)(¿-carboxylato)[sub2]fe[sup2]Fe[subIII]}[sub3] Core (2003) (1)
- Recent Developments in Biological Water Oxidation (2016) (1)
- Reduction of CO 2 by a masked two-coordinate cobalt( I ) complex and characterization of a proposed oxodicobalt( II ) intermediate †‡ Chemistry 2019 (2019) (1)
- Novel binuclear copper chromophores in biology: The CuA and Cuz sites in bacterial nitrous oxide reductase (1997) (1)
- Starke und sterisch begrenzte Säuren kontrollieren fünf stereogene Zentren in der katalytischen asymmetrischen Diels‐Alder‐Reaktion von Cyclohexadienonen mit Cyclopentadien (2020) (1)
- Accurate Theoretical Chemistry with Coupled Pair Models (2009) (1)
- Calculation of exchange couplings in the electronically excited state of molecular three-spin systems (2022) (1)
- An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins via chiral Brønsted acid catalysts (2022) (1)
- Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches (2011) (1)
- Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches (2011) (1)
- What IS Inorganic Chemistry? (2019) (1)
- Theoretical chemistry developments: from electronic structure to simulations. (2015) (1)
- Molecular and electronic structure of [Mn(V)N(cyclam-acetato)]PF6. A combined experimental and DFT study. (2001) (1)
- Chapter 5:Theoretical Spectroscopies of Iron-Containing Enzymes and Biomimetics (2011) (1)
- Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. (2023) (1)
- Quantum chemical modelling of the spectroscopic properties of metalloprotein active sites (2003) (1)
- Pulsed EPR Spectroscopy of 33 S-Labeled Molybdenum Cofactor in Catalytically Active Bioengineered Sulfite Oxidase (2014) (0)
- Chemical Applications of Local Pair Natural Orbital based Coupled-Cluster Methods (2014) (0)
- 2.5 In Dialogue with Nature: An integrated experimental and theoretical approach leading from algorithm design to chemical concepts (2019) (0)
- High‐Valent Iron‐Oxo and ‐Nitrido Complexes: Bonding and Reactivity (2016) (0)
- CCDC 728453: Experimental Crystal Structure Determination (2011) (0)
- Reductive activation of the heme iron–nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical study (2012) (0)
- Myodes glareolus Alleles in Negative Frequency-Dependent Selection of Sexually Antagonistic (2011) (0)
- A General Approach for Automatic Generation of Working Equations in Electronic Structure Theory Based on Excitation Operators in Second Quantization (2017) (0)
- A realistic in silico model for structure/function studies of molybdenum–copper CO dehydrogenase (2016) (0)
- Spectroscopically consistent Mn oxidation state assignments of the natural water splitting catalyst (2014) (0)
- INTERPLAY OF HIGH-LEVEL SPECTROSCOPY AND QUANTUM CHEMISTRY: A POWERFUL TOOL TO UNRAVEL ENZYMATIC REACTION MECHANISMS (2018) (0)
- Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics. (2023) (0)
- The mixed-valent {FeIV(μ−O)(μ-carboxylato)2FeIII}3+ Core: Structure and reactivity (2003) (0)
- CCDC 1536965: Experimental Crystal Structure Determination (2017) (0)
- Experimental and Theoretical EPR Study of Jahn−Teller-Active [HIPTN[subscript 3]N]MoL Complexes (L = N[subscript 2], CO, NH[subscript 3]) (2010) (0)
- 4 Effective Hamiltonians in Chemistry (2020) (0)
- Theoretische Chemie 2005 (2006) (0)
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- CCDC 741745: Experimental Crystal Structure Determination (2010) (0)
- CCDC 1521547: Experimental Crystal Structure Determination (2016) (0)
- Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere (2012) (0)
- On the nature of the CuA-site in nitrous oxide reductase from Pseudomonas stutzeri (1995) (0)
- Walter Thiel (1949 – 2019) (2019) (0)
- Negative Frequency-Dependent Selection of Sexually Antagonistic Alleles in Myodes glareolus (2011) (0)
- Cytochrome C Nitrite Reductase and Nitrous Oxide Reductase: Two Metallo Enzymes of the Nitrogen Cycle with Novel Metal Sites (2022) (0)
- Mixed-valent [FeIV(mu-O)(mu-carboxylato)2FeIII]3+ core. (2003) (0)
- Back Cover: Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis (Chem. Asian J. 8/2014) (2014) (0)
- 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. (2007) (0)
- Vibrational Spectroscopy (2018) (0)
- CCDC 741746: Experimental Crystal Structure Determination (2010) (0)
- The diverse functions of calcium in natural water oxidation (2014) (0)
- CCDC 759382: Experimental Crystal Structure Determination (2010) (0)
- CCDC 856873: Experimental Crystal Structure Determination (2012) (0)
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- Impact of Modern Spectroscopy in Inorganic Chemistry. (2020) (0)
- Molecular and electronic structures of tetrahedral complexes of nickel and cobalt containing N,N'-disubstituted, bulky o-diiminobenzosemiquinonate(1-) pi-radical ligands. (2006) (0)
- Bioinorganic Reaction Mechanisms: From High‐Valent Iron to Bioorganometallic Chemistry (2003) (0)
- New Journal of Physics Optical absorption and emission properties of rubrene : insight from a combined experimental and theoretical study (2009) (0)
- Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study (2013) (0)
- II prior to O-O bond formation Electronic structure of the oxygen-evolving complex in photosystem (2014) (0)
- Mixed-Valent {Fe IV (Ì-O)(Ì-carboxylato)2Fe III } 3+ Core (2003) (0)
- Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes (2023) (0)
- Robust magnetic anisotropy of a monolayer of hexacoordinate Fe(ii) complexes assembled on Cu(111) (2021) (0)
- 4.5 Challenges in Molecular Energy Research (2012) (0)
- Variable-Temperature Variable-Field Magnetic Circular Dichroism Combined with Electron Paramagnetic Resonance: Polarizations of Electronic Transitions in Solution (2003) (0)
- Insights into the origin of magnetic anisotropy in linear iron complexes from the experimental electron density (2019) (0)
- SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital. (2023) (0)
- Chapter 5. Theoretical Approach to Homogeneous Catalytic Reduction of CO2: Mechanistic Understanding to Build New Catalysts (2020) (0)
- Spin–phonon couplings in transition metal complexes with slow magnetic relaxation (2018) (0)
- K. Metalloproteins (2009) (0)
- MQM 2019 Introduction (2020) (0)
- Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? (2023) (0)
- Quantum Theory: The Challenge of Transition Metal Complexes. (2021) (0)
- Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems. (2022) (0)
- Towards accurate QM/MM reaction barriers with large QM regions using Domain Based Pair Natural Orbital Coupled Cluster Theory (2018) (0)
- Exchange Interactions and Magnetic Properties of a Molecular Mn18-Ring Complex. (2023) (0)
- Latest developments and applications of double-hybrid density functionals (2008) (0)
- Magnetic exchange and valence delocalization in a mixed valence [Fe2+Fe3+Te2]+ complex: insights from theory and interpretations of magnetic and spectroscopic data. (2022) (0)
- ANALYSIS OF THE ROTATIONAL STRUCTURE IN A C-TYPE BAND IN THE HIGH-RESOLUTION INFRARED SPECTRUM OF $trans,trans$-1,4-DIFLUOROBUTADIENE-1-$d_{1}$ (2009) (0)
- The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry (2014) (0)
- Pulsed EPR investigations of the molybdenum centers of sulfite oxidizing enzymes and related model compounds (2006) (0)
- 16 Challenges in Molecular Energy Research (2022) (0)
- Non-Noble Metal Catalysis – NoNoMeCat (2016) (0)
- Electronic structural flexibility of heterobimetallic Mn / Fe cofactors : R 2 lox and R 2 c , a case study (2021) (0)
- Erratum: "An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory" [J. Chem. Phys. 152, 214110 (2020)]. (2020) (0)
- Computational Insights into Chemical Reactivity and Road to Catalyst Design: The Paradigm of CO2 Hydrogenation (2018) (0)
- On new methods for predicting photophysical constants and spectra using the path integral approach : implementations on ORCA Bernardo (2017) (0)
- Analysis of EPR parameters from nitrous oxide reductase and cytochrome c oxidase (1993) (0)
- CCDC 1521548: Experimental Crystal Structure Determination (2016) (0)
- Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase (2014) (0)
- Crystal Structure of Pseudomonas aeruginosa azurin with iron(II) at the copper-binding site. (2012) (0)
- Walter Thiel (1949–2019) (2020) (0)
- Kinetic simulation of the reaction between nitric oxide and nitronyl nitroxide (1993) (0)
- CCDC 1521549: Experimental Crystal Structure Determination (2016) (0)
- The iron–sulfur core in Rieske proteins is not symmetric (2014) (0)
- rimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts : developing the information content of the resonance Raman spectra of M 1 MoVO x † (2017) (0)
- Front Cover: New Boron(III) Blue Emitters for All-Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling (Eur. J. Inorg. Chem. 17/2019) (2019) (0)
- Front Cover: Probing Magnetic Excitations in CoII Single-Molecule Magnets by Inelastic Neutron Scattering (Eur. J. Inorg. Chem. 8/2019) (2019) (0)
- Triplet States in the Reaction Center of Oxygenic Photosynthesis (2022) (0)
- CCDC 702093: Experimental Crystal Structure Determination (2011) (0)
- CCDC 1536966: Experimental Crystal Structure Determination (2017) (0)
- Magnetic circular dichroism spectroscopy on the Cr₈ antiferromagnetic ring. (2010) (0)
- The Yandulov/Schrock Cycle and the Nitrogenase Reaction: Pathways of Nitrogen Fixation Studied by Density Functional Theory (2006) (0)
- CCDC 741747: Experimental Crystal Structure Determination (2010) (0)
- On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides. (2023) (0)
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Other Resources About Frank Neese
What Schools Are Affiliated With Frank Neese?
Frank Neese is affiliated with the following schools:
- University of Münster
- University of Bonn
- Virginia Tech
- Federal University of Toulouse Midi-Pyrénées
- University of Göttingen
- California Institute of Technology
- University of Konstanz
- University of Stuttgart
- Stanford University
- Budapest University of Technology and Economics
- Ruhr University Bochum
- Paderborn University
- Lund University
