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Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1016/s0010-8545(02)00287-4openalex-snapshot
Double perturbation theory: a powerful tool in computational coordination chemistry
inferred← citeshttps://doi.org/10.1016/s0022-3697(02)00452-3openalex-snapshot
Intramolecular motion in the triptycenegermanyl radical: single crystal EPR study at variable temperature and DFT calculations
inferred← citeshttps://doi.org/10.1016/s0065-3276(04)47023-3openalex-snapshot
Small Gold Clusters Au5≤n≤8 and Their Cationic and Anionic Cousins
inferred← citeshttps://doi.org/10.1016/s0301-0104(00)00294-9openalex-snapshot
Gold and platinum microclusters and their anions: comparison of structural and electronic properties
inferred← citeshttps://doi.org/10.1016/s0301-0104(03)00319-7openalex-snapshot
The primary donor cation P+ in photosynthetic reaction centers of site-directed mutants of Rhodobacter sphaeroides: g-tensor shifts revealed by high-field EPR at 360 GHz/12.8 T
inferred← citeshttps://doi.org/10.1016/s0301-0104(99)00260-8openalex-snapshot
Theoretical study of the electron-spin magnetic moments (g-factors) of F2− and Cl2− (X2−), as well as MX2 and M2X2+ compounds with M=Li, Na
inferred← citeshttps://doi.org/10.1016/s1367-5931(02)00006-6openalex-snapshot
Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties
inferred← citeshttps://doi.org/10.1016/s1380-7323(02)80039-5openalex-snapshot
Chapter 13 Perturbation theory based on quasi-relativistic hamiltonians
inferred← citeshttps://doi.org/10.1021/acs.biochem.7b00921openalex-snapshot
The Eponymous Cofactors in Cytochrome P460s from Ammonia-Oxidizing Bacteria Are Iron Porphyrinoids Whose Macrocycles Are Dibasic
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c01345openalex-snapshot
Modulating the Magnetic Properties of Copper(II)/Nitroxyl Heterospin Complexes by Suppression of the Jahn–Teller Distortion
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c01489openalex-snapshot
Investigating Complex Magnetic Anisotropy in a Co(II) Molecular Compound: A Charge Density and Correlated Ab Initio Electronic Structure Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c01800openalex-snapshot
Scrutinizing “Ligand Bands” via Polarized Single-Crystal X-ray Absorption Spectra of Copper(I) and Copper(II) Bis-2,2′-bipyridine Species
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c01055openalex-snapshot
Oxo versus Sulfido Coordination at Tungsten: A Spectroscopic and Correlated Ab Initio Electronic Structure Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c02881openalex-snapshot
Role of Coordination Geometry on the Magnetic Relaxation Dynamics of Isomeric Five-Coordinate Low-Spin Co(II) Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c00774openalex-snapshot
Local Coordination and Electronic Structure Ramifications of Guest-Dependent Spin Crossover in a Metal–Organic Framework: A Combined X-ray Absorption and Emission Spectroscopy Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c01930openalex-snapshot
Resonant Excitation Unlocks Chemical Selectivity of Platinum Lβ Valence-to-Core X-ray Emission Spectra
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b00289openalex-snapshot
Stabilizing Coordinated Radicals via Metal–Ligand Covalency: A Structural, Spectroscopic, and Theoretical Investigation of Group 9 Tris(dithiolene) Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c04128openalex-snapshot
Stable Radical Iridium(III) Complexes with Tunable Panchromatic Absorption
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c00778openalex-snapshot
Framework-Controlled Axial Coordination of Guest Molecules in Metalloporphyrin-Based MOFs
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b00331openalex-snapshot
Mononuclear Sulfido-Tungsten(V) Complexes: Completing the Tp*MEXY (M = Mo, W; E = O, S) Series
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b01810openalex-snapshot
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b02747openalex-snapshot
Photoactivated in Vitro Anticancer Activity of Rhenium(I) Tricarbonyl Complexes Bearing Water-Soluble Phosphines
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b00160openalex-snapshot
Substituted versus Naked Thiourea Ligand Containing Pseudotetrahedral Cobalt(II) Complexes: A Comparative Study on Its Magnetization Relaxation Dynamics Phenomenon
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00177openalex-snapshot
Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00632openalex-snapshot
Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt(II) Thiourea Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01005openalex-snapshot
Electron–Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00257openalex-snapshot
Hyperion : A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01602openalex-snapshot
Relativistic Fermionic Neural Networks Based on Zeroth-Order Regular Approximation: ZORANet
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b10996openalex-snapshot
Four-Component Relativistic Density Functional Theory Calculations of EPRg- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin–Orbit Effects
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c01771openalex-snapshot
The Power of Hellmann–Feynman Theorem: Kohn–Sham DFT Energy Derivatives with Respect to the Parameters of the Exchange-Correlation Functional at Linear Cost
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b07246openalex-snapshot
Raman Spectroscopy as a Method to Investigate Catalytic Intermediates: CO2 Reducing [Re(Cl)(bpy-R)(CO)3] Catalyst
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b10880openalex-snapshot
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b05806openalex-snapshot
Broken Symmetry Approach to Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to Hyperfine Tensors of Mixed-Valence Manganese Compounds
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00084openalex-snapshot
Accessing the CpArNi(I) Synthon: Reactions with N-Heterocyclic Carbenes, TEMPO, Sulfur, and Selenium
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00209openalex-snapshot
Double Insertion of Thiophene Rings in Polyynediyl Chains to Stabilize Nanoscaled Molecular Wires with [Cp*(dppe)Fe] Termini
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00239openalex-snapshot
Balance between Metal and Ligand Reduction in Diiminepyridine Complexes of Ti
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00740openalex-snapshot
Redox Properties of Ferrocenyl Ene-diynyl-Bridged Cp*(dppe)M–C≡C–1,4-(C6H4) Complexes
inferred← citeshttps://doi.org/10.1021/acscatal.8b00361openalex-snapshot
Proton-Coupled Electron Transfer Enhances the Electrocatalytic Reduction of Nitrite to NO in a Bioinspired Copper Complex
inferred← citeshttps://doi.org/10.1021/ct100415hopenalex-snapshot
The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment
inferred← citeshttps://doi.org/10.1021/ct200143wopenalex-snapshot
Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ct301114zopenalex-snapshot
Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling
inferred← citeshttps://doi.org/10.1021/ct400769topenalex-snapshot
Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters
inferred← citeshttps://doi.org/10.1021/ct5007778openalex-snapshot
Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas–Kroll–Hess Transformation: Case Studies on 4d Transition Metals
inferred← citeshttps://doi.org/10.1021/ct500988hopenalex-snapshot
Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets
inferred← citeshttps://doi.org/10.1021/ic0007052openalex-snapshot
Charge Distribution in Bis-Dioxolene Radical Metal Complexes. Synthesis and DFT Characterization of Dinuclear Co(III) and Cr(III) Complexes with a Mixed-Valent,S=1/2Semiquinone-Catecholate Ligand
inferred← citeshttps://doi.org/10.1021/ic010452sopenalex-snapshot
EPR Characteristics of the [(NC)5M(NO)]3- Ions (M = Fe, Ru, Os). Experimental and DFT Study Establishing NO• as a Ligand
inferred← citeshttps://doi.org/10.1021/ic011297kopenalex-snapshot
o-Iminobenzosemiquinonato(1−) and o-Amidophenolato(2−) Complexes of Palladium(II) and Platinum(II): A Combined Experimental and Density Functional Theoretical Study
inferred← citeshttps://doi.org/10.1021/ic020015topenalex-snapshot
Density Functional Calculations for Modeling the Oxidized States of the Active Site of Nickel−Iron Hydrogenases. 1. Verification of the Method with Paramagnetic Ni and Co Complexes
inferred← citeshttps://doi.org/10.1021/ic020158fopenalex-snapshot
Reduced and Excited States of (bpym)[PtCl2]n (bpym = 2,2‘-Bipyrimidine; n = 1, 2): Experiments and DFT Calculations
inferred← citeshttps://doi.org/10.1021/ic0206443openalex-snapshot
Density Functional Study of a μ-1,1-Carboxylate Bridged Fe(III)−O−Fe(IV) Model Complex. 2. Comparison with Ribonucleotide Reductase Intermediate X
inferred← citeshttps://doi.org/10.1021/ic0483850openalex-snapshot
Determination of theg-Tensors and Their Orientations forcis,trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations
inferred← citeshttps://doi.org/10.1021/ic048609eopenalex-snapshot
Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in57Fe Mössbauer Spectra
inferred← citeshttps://doi.org/10.1021/ic049941topenalex-snapshot
Complex Reduction Chemistry of (abpy)PtCl2, abpy = 2,2‘-Azobispyridine: Formation of Cyclic [(μ,η2:η1-abpy)PtCl]22+ with a New Coordination Mode for abpy and a Near-Infrared Ligand-to-Ligand Intervalence Charge Transfer Absorption of the One-Electron Reduced State
inferred← citeshttps://doi.org/10.1021/ic0507565openalex-snapshot
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
inferred← citeshttps://doi.org/10.1021/ic050946fopenalex-snapshot
Computational Studies of the H-Cluster of Fe-Only Hydrogenases: Geometric, Electronic, and Magnetic Properties and Their Dependence on the [Fe4S4] Cubane
inferred← citeshttps://doi.org/10.1021/ic051576yopenalex-snapshot
Octahedral and Tetrahedral Coinage Metal Clusters: Is Three-Dimensional d-Orbital Aromaticity Viable?
inferred← citeshttps://doi.org/10.1021/ic0517669openalex-snapshot
The Metal−NO Interaction in the Redox Systems [Cl5Os(NO)]n-, n = 1−3, and cis-[(bpy)2ClOs(NO)]2+/+: Calculations, Structural, Electrochemical, and Spectroscopic Results
inferred← citeshttps://doi.org/10.1021/ic051844sopenalex-snapshot
Molecular and Electronic Structures of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study
inferred← citeshttps://doi.org/10.1021/ic061181uopenalex-snapshot
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
inferred← citeshttps://doi.org/10.1021/ic062253kopenalex-snapshot
Tetranuclear Complexes of [Fe(CO)2(C5H5)]+ with TCNX Ligands (TCNX = TCNE, TCNQ, TCNB): Intramolecular Electron Transfer Alternatives in Compounds (μ4-TCNX)[MLn]4
inferred← citeshttps://doi.org/10.1021/ic070341eopenalex-snapshot
Computational Studies of EPR Parameters for Paramagnetic Molybdenum Complexes. II. Larger MoVSystems Relevant to Molybdenum Enzymes
inferred← citeshttps://doi.org/10.1021/ic100221wopenalex-snapshot
Versatile NewC3-Symmetric Tripodal Tetraphosphine Ligands; Structural Flexibility to Stabilize CuIand RhISpecies and Tune Their Reactivity
inferred← citeshttps://doi.org/10.1021/ic1009175openalex-snapshot
Theoretical Calculation of the Magnetic Resonance Parameters of Trigonal-Prismatic Tris(o-aminobenzenethiol)technetium and -rhenium Complexes
inferred← citeshttps://doi.org/10.1021/ic200299yopenalex-snapshot
Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4 Complexes, Using Density Functional Theory and Correlated ab initio Methods
inferred← citeshttps://doi.org/10.1021/ic2006265openalex-snapshot
Monoanionic Molybdenum and Tungsten Tris(dithiolene) Complexes: A Multifrequency EPR Study
inferred← citeshttps://doi.org/10.1021/ic200783aopenalex-snapshot
Study of Molybdenum(4+) Quinoxalyldithiolenes as Models for the Noninnocent Pyranopterin in the Molybdenum Cofactor
inferred← citeshttps://doi.org/10.1021/ic200822bopenalex-snapshot
Kβ X-ray Emission Spectroscopy Offers Unique Chemical Bonding Insights: Revisiting the Electronic Structure of Ferrocene
inferred← citeshttps://doi.org/10.1021/ic200970topenalex-snapshot
Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions
inferred← citeshttps://doi.org/10.1021/ic2016534openalex-snapshot
The Rhenium Tris(dithiolene) Electron Transfer Series: Calibrating Covalency
inferred← citeshttps://doi.org/10.1021/ic201825hopenalex-snapshot
Solar Cell Sensitizer Models [Ru(bpy-R) 2 (NCS) 2 ] Probed by Spectroelectrochemistry
inferred← citeshttps://doi.org/10.1021/ic2022769openalex-snapshot
Role of the Tyr-Cys Cross-link to the Active Site Properties of Galactose Oxidase
inferred← citeshttps://doi.org/10.1021/ic202329yopenalex-snapshot
Mixed-Valence Nickel–Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site
inferred← citeshttps://doi.org/10.1021/ic300366mopenalex-snapshot
Unraveling the Electronic Structures of Low-Valent Naphthalene and Anthracene Iron Complexes: X-ray, Spectroscopic, and Density Functional Theory Studies
inferred← citeshttps://doi.org/10.1021/ic300439hopenalex-snapshot
Filling Gaps in the Series of Noninnocent Hetero-1,3-diene Chelate Ligands: Ruthenium Complexes of Redox-Active α-Azocarbonyl and α-Azothiocarbonyl Ligands RNNC(R′)E, E = O or S
inferred← citeshttps://doi.org/10.1021/ic300910ropenalex-snapshot
Connecting [NiFe]- and [FeFe]-Hydrogenases: Mixed-Valence Nickel–Iron Dithiolates with Rotated Structures
inferred← citeshttps://doi.org/10.1021/ic3018826openalex-snapshot
Molecular Redox: Revisiting the Electronic Structures of the Group 9 Metallocorroles
inferred← citeshttps://doi.org/10.1021/ic3021723openalex-snapshot
Sensitivity of X-ray Core Spectroscopy to Changes in Metal Ligation: A Systematic Study of Low-Coordinate, High-Spin Ferrous Complexes
inferred← citeshttps://doi.org/10.1021/ic400903aopenalex-snapshot
140 H/D Isotopomers Identified by Long-Range NMR Hyperfine Shifts in Ruthenium(III) Ammine Complexes. Hyperconjugation in Ru–NH3Bonding
inferred← citeshttps://doi.org/10.1021/ic500389popenalex-snapshot
NiI/RuII Model for the Ni–L State of the [NiFe]Hydrogenases: Synthesis, Spectroscopy, and Reactivity
inferred← citeshttps://doi.org/10.1021/ic500777dopenalex-snapshot
Direct Probing of Photoinduced Electron Transfer in a Self-Assembled Biomimetic [2Fe2S]-Hydrogenase Complex Using Ultrafast Vibrational Spectroscopy
inferred← citeshttps://doi.org/10.1021/ic502152ropenalex-snapshot
Ligand-Sensitive But Not Ligand-Diagnostic: Evaluating Cr Valence-to-Core X-ray Emission Spectroscopy as a Probe of Inner-Sphere Coordination
inferred← citeshttps://doi.org/10.1021/ic701194bopenalex-snapshot
Structural Model Studies for the Peroxo Intermediate P and the Reaction Pathway from P → Q of Methane Monooxygenase Using Broken-Symmetry Density Functional Calculations
inferred← citeshttps://doi.org/10.1021/ic701206aopenalex-snapshot
Spectroelectrochemistry and DFT Analysis of a New {RuNO}n Redox System with Multifrequency EPR Suggesting Conformational Isomerism in the {RuNO}7 State
inferred← citeshttps://doi.org/10.1021/ic701826vopenalex-snapshot
Synthesis and Molecular and Electronic Structure of an Unusual Paramagnetic Borohydride Complex Mo(NAr)2(PMe3)2(η2-BH4)
inferred← citeshttps://doi.org/10.1021/ic7018814openalex-snapshot
Testing if the Interstitial Atom,X, of the Nitrogenase Molybdenum−Iron Cofactor Is N or C: ENDOR, ESEEM, and DFT Studies of theS=3/2Resting State in Multiple Environments
inferred← citeshttps://doi.org/10.1021/ic7022743openalex-snapshot
Ligand-Bound S = 1 / 2 FeMo-Cofactor of Nitrogenase: Hyperfine Interaction Analysis and Implication for the Central Ligand X Identity
inferred← citeshttps://doi.org/10.1021/ic702371topenalex-snapshot
Redox Properties of Ruthenium Nitrosyl Porphyrin Complexes with Different Axial Ligation: Structural, Spectroelectrochemical (IR, UV−Visible, and EPR), and Theoretical Studies
inferred← citeshttps://doi.org/10.1021/ic801158topenalex-snapshot
Theoretical Study of the Oxidation Reaction and Electron Spin Resonance Parameters Involving Sulfite Oxidase
inferred← citeshttps://doi.org/10.1021/ic801787sopenalex-snapshot
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
inferred← citeshttps://doi.org/10.1021/ic9008976openalex-snapshot
Square Planar Bis{3,6-bis(trimethylsilyl)benzene-1,2-dithiolato}metal Complexes of CrII, CoIII, and RhII: An Experimental and Density Functional Theoretical Study
inferred← citeshttps://doi.org/10.1021/ic901888qopenalex-snapshot
Density Functional Theory Study of the Electron Paramagnetic Resonance Parameters and the Magnetic Circular Dichroism Spectrum for Model Compounds of Dimethyl Sulfoxide Reductase
inferred← citeshttps://doi.org/10.1021/ic980948iopenalex-snapshot
Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes
inferred← citeshttps://doi.org/10.1021/ja003481vopenalex-snapshot
Solvent Effects on Heavy Atom Nuclear Spin−Spin Coupling Constants: A Theoretical Study of Hg−C and Pt−P Couplings
inferred← citeshttps://doi.org/10.1021/ja005808yopenalex-snapshot
Relativistic DFT Calculations of the Paramagnetic Intermediates of [NiFe] Hydrogenase. Implications for the Enzymatic Mechanism
inferred← citeshttps://doi.org/10.1021/ja021123hopenalex-snapshot
Noninnocence of the Ligand Glyoxal-bis(2-mercaptoanil). The Electronic Structures of [Fe(gma)]2, [Fe(gma)(py)]·py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)n] (n = 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordination
inferred← citeshttps://doi.org/10.1021/ja042142popenalex-snapshot
Spectroscopic and Computational Studies of the ATP:Corrinoid Adenosyltransferase (CobA) from Salmonella enterica: Insights into the Mechanism of Adenosylcobalamin Biosynthesis
inferred← citeshttps://doi.org/10.1021/ja042803iopenalex-snapshot
The Electronic Structure of the Isoelectronic, Square-Planar Complexes [FeII(L)2]2-and [CoIII(LBu)2]-(L2-and (LBu)2-= Benzene-1,2-dithiolates): An Experimental and Density Functional Theoretical Study
inferred← citeshttps://doi.org/10.1021/ja047761copenalex-snapshot
Carboxylate Binding in Copper Histidine Complexes in Solution and in Zeolite Y: X- and W-band Pulsed EPR/ENDOR Combined with DFT Calculations
inferred← citeshttps://doi.org/10.1021/ja048051+openalex-snapshot
Photochemically Induced Dynamic Nuclear Polarization in Photosystem I of Plants Observed by13C Magic-Angle Spinning NMR
inferred← citeshttps://doi.org/10.1021/ja050904qopenalex-snapshot
Active Site Structure of Class I Ribonucleotide Reductase Intermediate X: A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy
inferred← citeshttps://doi.org/10.1021/ja055472yopenalex-snapshot
Pulsed EPR Investigations of Systems Modeling Molybdenum Enzymes: Hyperfine and Quadrupole Parameters of Oxo-17O in [Mo17O(SPh)4]-
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