Standout Papers
Citation Impact
Citing Papers
AB INITIO QUANTUM CHEMICAL AND MIXED QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM) METHODS FOR STUDYING ENZYMATIC CATALYSIS
2005
Sequence- and Structure-Specific RNA Processing by a CRISPR Endonuclease
2010 StandoutScienceNobel
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
A conformational switch controls hepatitis delta virus ribozyme catalysis
2004 StandoutNatureNobel
QM/MM Methods for Biomolecular Systems
2009 Standout
Theoretical Chemistry of Gold
2004 Standout
Density functional studies on herpes simplex virus type 1 thymidine kinase–substrate interactions: The role of Tyr-172 and Met-128 in thymine fixation
1998
The X-ray Crystal Structures of Yersinia Tyrosine Phosphatase with Bound Tungstate and Nitrate
1996
Density functional theory for transition metals and transition metal chemistry
2009
A Stepwise Huisgen Cycloaddition Process: Copper(I)-Catalyzed Regioselective “Ligation” of Azides and Terminal Alkynes
2002 StandoutNobel
Computational Mutation Analysis of Hydrogen Abstraction and Radical Rearrangement Steps in the Catalysis of Coenzyme B12‐Dependent Diol Dehydratase
2007
Flexible effective fragment QM/MM method: Validation through the challenging tests
2003
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Interactions with Aromatic Rings in Chemical and Biological Recognition
2003 Standout
Simulating enzyme reactions: Challenges and perspectives
2001
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Electronic structure of coinage metal clusters
1989
Ionic versus covalent character in lanthanide complexes. A hybrid density functional study
1997
Ab Initio Study of the Effect of Solvation on the Electronic Spectra of Formamide and N-Methylacetamide
1998
Mechanismen der molekularen Erkennung ‐ Untersuchungen an organischen Wirt‐Gast‐Komplexen
1991
Semiempirical theory of chemisorption on narrow d-band metals
1978 StandoutNobel
Theoretical study of the Au-ethylene interaction
1999
Self-consistent-field wavefunctions for complex molecules. The approximation of partial retention of diatomic differential overlap
1973 StandoutNobel
Four- and Five-Coordinate Oxovanadium(V) Alkoxides: Do Steric Effects or Electronic Properties Dictate the Geometry?
1996
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
2003
Mechanisms of Molecular Recognition : Investigations of Organic Host–Guest Complexes
1991
Dirac scattered-wave calculations for Ag2+3, Auq+3, and Auq+4 (q=1, 2) clusters
1986
Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations
2017
Theory of solvent effects on electronic spectra
1991
The Validity of the "Diradical" Hypothesis: Direct Femtoscond Studies of the Transition-State Structures
1994 StandoutScienceNobel
The interaction of oxygen with small gold clusters
2003
Quantum Organic Chemistry: An Alternative View
1975 StandoutScienceNobel
The adsorption of molecular oxygen on neutral and negative Au clusters (n=2–5)
2002
A b i n i t i o effective core potentials including relativistic effects. III. Ground state Au2 calculations
1979
Self-Consistent Molecular-Orbital Methods. VII. Convergence of Gaussian Expansions of Slater-Type Atomic Orbitals in Calculations of First- and Second-Order Properties
1970 StandoutNobel
Components of the interaction energy of benzene with Na+ and methylammonium cations
2001
Polarizabilities of aromatic six-membered rings: azines and ‘inorganic benzenes’
1994
A pseudobond approach to combining quantum mechanical and molecular mechanical methods
1999
Relativistic effects in gold chemistry. I. Diatomic gold compounds
1989
The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
2000
Mutant Potassium Channels with Altered Binding of Charybdotoxin, a Pore-Blocking Peptide Inhibitor
1989 StandoutScienceNobel
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
1989 Standout
Ring-Strain-Enabled Reaction Discovery: New Heterocycles from Bicyclo[1.1.0]butanes
2015
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
1971 StandoutNobel
Propellanes—From a Chemical Curiosity to “Explosive” Materials and Natural Products
2016
30.4-nm He(II) photoelectron spectra of organic molecules
1980
All-valence-electron configuration mixing calculations for the characterization of the 1(π, π*) states of ethylene
1975
Theoretical Study of the Interaction of NO2Molecule with a Metal−Zeolite Model (Metal = Cu, Ag, Au)
2002
Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH
2000
Ungesättigte Organometall-Zwischenstufen: Elektronenstruktur und Strukturdynamik von (η5-C5H5)-Mn(CO)2
1977
Relativistic all electron configuration interaction calculation of ground and excited states of the gold hydride molecule
1989
Binding of Acetylcholine and Quaternary Ammonium Cations to Macrocyclic and Acyclic “Phane” Esters. Evaluation of the Cation−π Primary Interaction through Adaptive Aromatic Hosts
1998
Transition metal oxo complexes
1970
Investigation of Synthetic Hosts That Model Cation-π Sites Found at Protein Binding Domains
2002
Dipole polarizabilities of Zn, Cd, and Hg (1S)
1979
AB initio study of the spatial extension of the ethylene v state
1980
Molecular SCF Calculations for the Ground State of Some Three-Membered Ring Molecules: (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, and N2CH2
1970
Dipole polarizabilities of the Group IIb atoms obtained from compact variational trial functions
1980
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms
1970 Standout
An approximate method to incorporate spin—orbit effects into calculations using effective core potentials
1982
Location of Energy Barriers. II. Correlation with Barrier Height
1969 StandoutNobel
Mechanism of Inhibition of the β-Lactamase of Enterobacter cloacae P99 by 1:1 Complexes of Vanadate with Hydroxamic Acids
2002
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
2006 Standout
Attosecond Synchronization of High-Harmonic Soft X-rays
2003 StandoutScienceNobel
Computer Simulations of the Diffusion of a Substrate to an Active Site of an Enzyme
1987 Science
The speciation of gold in aqueous solution: A theoretical study
1996
Size selectivity by cation–π interactions: Solvation of K+ and Na+ by benzene and water
1999
Catalysis by Transition Metals: Metal-Carbon Double and Triple Bonds
1983 StandoutScienceNobel
Energy-adjustedab initio pseudopotentials for the second and third row transition elements: Molecular test for M2 (M=Ag, Au) and MH (M=Ru, Os)
1991
Hydrophosphination of Bicyclo[1.1.0]butane-1-carbonitriles
2016
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
1972 StandoutNobel
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Theory of the d10–d10 Closed‐Shell Attraction: 1. Dimers Near Equilibrium
1997
Electronic structure of Mott insulators
1977
AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions
1981
Alkali Metal Cation−π Interactions Observed by Using a Lariat Ether Model System
2001
Conceptual Density Functional Theory
2003 Standout
A theoretical study of the decomposition of gold (I) complexes
1998
The Electronic Properties of Diradicals
1972
General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation
1973
Interaction of Dihydrogen with Gold (I) Hydride: Prospects for Matrix-Isolation Studies
2001
Modeling of Biomolecular Systems with the Quantum Mechanical and Molecular Mechanical Method Based on the Effective Fragment Potential Technique: Proposal of Flexible Fragments
2002
Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene
1979
Relativistic and correlation effects in CuH, AgH, and AuH: Comparison of various relativistic methods
1995
Cu, Ag, and Au atoms adsorbed on TiO2(110): cluster and periodic calculations
2001
Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements
2001
Calculation of localised molecular orbitals with the Foster—Boys criterion
1976
A study of the reactions of molecular hydrogen with small gold clusters
2004
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
1982 StandoutNobel
The Cation−π Interaction
1997 Standout
Electronic Structure of Transition Metal Clusters from Density Functional Theory. 1. Transition Metal Dimers
1996
Electronic structure and spectroscopy of monohalides of metals of group I-B
2002
Conversion of Methane to Methanol at the Mononuclear and Dinuclear Copper Sites of Particulate Methane Monooxygenase (pMMO): A DFT and QM/MM Study
2006
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Reply to ‘‘Comment on ‘Relativistic effects in bonding and dipole moments for the diatomic hydrides of sixth-row elements’’
1991
A coupled-cluster solvent reaction field method
1999
A b i n i t i o effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe
1980
Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules
2002
A theoretical approach for modeling reactivity at solid–liquid interfaces
1997
Enabling the Synthesis of Perfluoroalkyl Bicyclobutanes via 1,3 γ-Silyl Elimination
2011
Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations
2007
Lowest Singlet and Triplet States of Copper, Silver, and Gold Trihydrides: an ab Initio Study
2001
A QM/MM approach with effective fragment potentials applied to the dipeptide–water structures
2002
Geometries and Electronic Structures of Group 10 and 11 Metal Carbonyl Cations, [M(CO)n]x+ (Mx+ = Ni2+, Pd2+, Pt2+, Cu+, Ag+, Au+; n = 1−4)
2003
Theoretical studies of diatomic and triatomic systems containing the group IB atoms Cu, Ag, and Au
1986
Enzymatic construction of highly strained carbocycles
2018 StandoutScienceNobel
Solvent Effect on the Global and Atomic DFT-Based Reactivity Descriptors Using the Effective Fragment Potential Model. Solvation of Ammonia
2001
Study of the Ag+ Hydration by Means of a Semicontinuum Quantum-Chemical Solvation Model
1997
Ribonuclease A
1998
A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods
1998
Self-consistent reaction field calculations of photoelectron binding energies for solvated molecules
1989
Density functional theory investigation of gold cluster geometry and gas-phase reactivity with O2
2002
The Chemistry and Biochemistry of Vanadium and the Biological Activities Exerted by Vanadium Compounds
2004 Standout
Stereochemistry of reaction paths at carbonyl centres
1974 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
High Harmonic Generation at Long Wavelengths
1999 StandoutNobel
Transition metal pentacoordination
1975 StandoutNobel
Three-Membered-Ring-Based Molecular Architectures
2006
Semiempirical model calculations for chemisorption on transition metals
1977 StandoutNobel
Intermediates in Dioxygen Activation by Methane Monooxygenase: A QM/MM Study
2007
A discrete solvent reaction field model within density functional theory
2002
Simple minimum principle to derive a quantum-mechanical/ molecular-mechanical method
2004
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
1980 StandoutNobel
One-Electron Properties of Near-Hartree–Fock Wavefunctions. II. HCHO, CO
1969
QM/MM Boundaries Across Covalent Bonds: A Frozen Localized Molecular Orbital-Based Approach for the Effective Fragment Potential Method
2000
Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation
1998
Theoretical Organometallic Chemistry
1981 StandoutScienceNobel
Electronic states and potential energy surfaces of gold and silver trimers
1988
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Transition State Stabilization by a Catalytic RNA
2002 Science
Theoretical study of adsorption of Cu, Ag, and Au on the NaCl(100) surface
1996
Vacuum ultraviolet and photoelectron spectra of fluoro-chloro derivatives of methane
1973
Molecular orbital calculation of the soft-hard acidity of zeolites and its catalytic implications
1992
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions
1989 Standout
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
1984 StandoutNobel
Pentavalent Organo-Vanadates as Transition State Analogues for Phosphoryl Transfer Reactions
2000
Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures
2015 Standout
Evaluation of charge penetration between distributed multipolar expansions
2000
Solvation and the excited states of formamide
1997
QM/MM: what have we learned, where are we, and where do we go from here?
2006
Catalytic Reduction of Dinitrogen to Ammonia at a Single Molybdenum Center
2003 StandoutScienceNobel
Influence of contact geometry and molecular derivatization on the interfacial interactions between gold and conjugated wires
2004
Is the Protein Surrounding the Active Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutathione Peroxidase? An ONIOM Study
2006
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
1985 Standout
How Does Ammonium Interact with Aromatic Groups? A Density Functional Theory (DFT/B3LYP) Investigation
2000
Hexacarbonyl(ligand)dimetal complexes
1978 StandoutNobel
AB initio effective spin—orbit operators for use in atomic and molecular structure calculations. Results for carbon and silicon
1982
Self-Consistent Molecular Orbital Methods. VI. Energy Optimized Gaussian Atomic Orbitals
1970 StandoutNobel
ClMPH3 and [MPH3]+ (M=Cu, Ag, Au); a density functional study
1997
One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water
1968
Structural properties of [(AuPH3)6Pt(H2)(PH3)]2+: theoretical study of dihydrogen activation
1998
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
1993 StandoutNobel
The dipole moment of AuH
1991
Photoionization in the time and frequency domain
2017 StandoutScienceNobel
The continuing story of dinitrogen activation
2000
Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules
2005
Ab Initio Adiabatic Dynamics Combined with Wigner Distribution Approach to Femtosecond Pump−Probe Negative Ion to Neutral to Positive Ion (NeNePo) Spectroscopy of Ag2Au, Ag4, and Au4 Clusters
2001
Semiempirical model calculations for chemisorption on transition metals
1976
Best Dioctahedral Smectite for Nitrogen Heterocyclics AdsorptionA Reactivity Index Study
2001
Reductive Cleavage of Dinitrogen by a Vanadium Diamidoamine Complex: the Molecular Structures of [V(Me3SiN{CH2CH2NSiMe3}2)(μ-N)]2 and K[V(Me3SiN{CH2CH2NSiMe3}2)(μ-N)]2
1999
The effective fragment model for solvation: Internal rotation in formamide
1996
INDO/S parameters for gold
2001
An investigation of definitions of the charge on an atom in a molecule
1968
Inclusion of core-valence correlation effects in pseudopotential calculations. I. Alkali atoms and diatoms
1982
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
1998 Standout
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
1980 Standout
Dependence ofMO shapes on a continuous measure of delocalization
1988
Effective core potential methods for the lanthanides
1993 Standout
Organometallics versus P4 Complexes of Group 11 Cations: Periodic Trends and Relativistic Effects in the Involvement of (n−1)d, ns, and np Orbitals in Metal−Ligand Interactions
2004
First principles implementation of solvent effects without outlying charge error
1997
Analysis of vibrational structure and Jahn-Teller effects in the electron spectrum of ammonia
1973 StandoutNobel
Structure (1.3 Å) and Charge States of a Ribonuclease A−Uridine Vanadate Complex: Implications for the Phosphate Ester Hydrolysis Mechanism
1998
Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods
2004
Stratospheric sink for chlorofluoromethanes: chlorine atom-catalysed destruction of ozone
1974 StandoutNatureNobel
A general methodology for quantum modeling of free-energy profile of reactions in solution: An application to the Menshutkin NH3+CH3Cl reaction in water
1997
Self-Accelerating CO Sorption in a Soft Nanoporous Crystal
2013 StandoutScienceNobel
LCAO studies of hydrogen chemisorption on nickel
1976
A Topological Analysis of Electron Density in Cation−π Complexes
1999
Solvent Effect on Electronegativity, Hardness, Condensed Fukui Functions, and Softness, in a Large Series of Diatomic and Small Polyatomic Molecules: Use of the EFP Model
2001
Molecular orbital models for hydrogen adsorption on different sites of a nickel crystal
1972
Is yne-diamond a super-hard material?
2012
Self-Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets
1971 StandoutNobel
Nonadiabatic treatment of the intensity distribution in the V–N bands of ethylene
1982
The influence of polarization functions on molecular orbital hydrogenation energies
1973 StandoutNobel
Reactions of L-ascorbic acid with transition metal complexes
1992
The Relationship Between High-Temperature Superconductivity and the Fractional Quantum Hall Effect
1988 StandoutScienceNobel
Works of Harold Basch being referenced
Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase
2001
Relative reactivity of three and four membered rings ? the absence of charge effectElectronic supplementary information (ESI) available: Gaussian archive file. See http://www.rsc.org/suppdata/ob/b3/b314869f/
2004
Harder than Diamond: Determining the Cross‐Sectional Area and Young's Modulus of Molecular Rods
2005
Reduced basis set for the gold atom in cluster complexes
2004
Auxetics at the Molecular Level: A Negative Poisson's Ratio in Molecular Rods
2006
Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: A Density Functional Study
1999
Comparison of the electronic structure of the P-O and P-S bonds
1991
Electrical properties of nucleic acid bases
1989
Molecular binding at gold transport interfaces. IV. Thiol chemisorption
2004
Binding at molecule/gold transport interfaces. I. Geometry and bonding
2003
Strain in bicyclobutane: on the interpretation of quantitative data
1999
An effective fragment method for modeling solvent effects in quantum mechanical calculations
1996
Ab Initio Relativistic Effective Core Potential Studies of Metal–Metal and Metal–Hydrogen Bonding in Pd2, Pt2, PdH and PtH
1980
A Density Functional Study of Possible Intermediates of the Reaction of Dioxygen Molecule with Non-Heme Iron Complexes. 1. N-Side versus O-Side Mechanism with Water-Free Model
2001
Electronic Structure of the Silver (1+)—Ethylene Complex
1972
The electronic structure of small nickel atom clusters
1980
Strain release is not enough
1996
Electronic Spectra of Isoelectronic Amides, Acids, and Acyl Fluorides
1968
Ab Initio Study of Hydrogen Abstraction Reactions
1997
Experimental and theoretical comparison of the electronic structures of ethylene and diborane
1970
Electronic structure of diammine(ascorbato)platinum(II) and the trans influence on the ligand dissociation energy
1986
Effective core potentials for the cadmium and mercury atoms
1978
Self-Consistent-Field Study of the Cluster Model in Ionic Salts. I. NiF64−
1970
Why Does the Reaction of the Dihydrogen Molecule with [P2N2]Zr(μ-η2-N2)Zr[P2N2] Produce [P2N2]Zr(μ-η2-N2H)Zr[P2N2](μ-H) but Not the Thermodynamically More Favorable [P2N2]Zr(μ-NH)2Zr[P2N2]? A Theoretical Study
1999
On the interpretation of k-shell electron binding energy chemical shifts in molecules
1970
Binding at molecule/gold transport interfaces. II. Orbitals and density of states
2003
Non-Bonded Interactions: A Hardening Factor in Nanomolecular Rods
2008
Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms
1992 Standout
Intersystem crossing in methylene
1970
Theoretical Predictions and Single-Crystal Neutron Diffraction and Inelastic Neutron Scattering Studies on the Reaction of Dihydrogen with the Dinuclear Dinitrogen Complex of Zirconium [P2N2]Zr(μ-η2-N2)Zr[P2N2], P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh
1999
Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules
1972
Interpretation of Open-Shell SCF Calculations on the T and V States of Ethylene
1970
The structure of glycine-water H-bonded complexes
1990
Electronic Energies and Electronic Structures of the Fluoromethanes
1970
Is the vanadate anion an analog of the transition state of RNAse A?
1992
Hydrogen bonding between aromatics and cationic amino groups
1995
Dimerization of Methylenes by Their Least Motion, Coplanar Approach: A Multiconfiguration Self-Consistent Field Study
1971
Optical and Photoelectron Spectra of Small Rings. III. The Saturated Three-Membered Rings
1969
Electronic States of the Amide Group
1967
Theoretical Study of the Mechanism of Alkane Hydroxylation and Ethylene Epoxidation Reactions Catalyzed by Diiron Bis-oxo Complexes. The Effect of Substrate Molecules
2002
Open-shell multi-configuration self-consistent-field results for the lowest energy 1(π, π*) state of planar ethylene
1973
The strong hydrogen bond in the formic acid - formate anion system
1991
On the mechanism of action of superoxide dismutase: a theoretical study
1984
Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms
1984 Standout
Strain in bicyclobutane: on the interpretation of quantitative data
1999
Relativistic effects in a b i n i t i o effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH
1979
Satellite bands and the ion states of formamide
1976
Relativistic effective potential SCF calculations of AgH and AuH
1985
Electronic and geometric structural properties of the bare silver (Ag3) cluster and ions
1981
Gaussian-Orbital Basis Sets for the First-Row Transition-Metal Atoms
1969
Mechanical aspects of molecular rods
2010
Geometry and electronic structure studies using computational quantum chemistry
1991
Optical Spectra of Small Rings. I. The n → π Transition of Difluorodiazirine
1969
Heats of reaction from self-consistent-field energies of closed-shell molecules
1969
Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies
1980
Theoretical Studies on the Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: O-Side vs N-Side Mechanisms
2001
Molecular binding at gold transport interfaces. III. Field dependence of electronic properties
2004
Improved convergence in orbital localization methods
1975
A Density Functional Study of the Completion of the Methane Monooxygenase Catalytic Cycle. Methanol Complex to MMOH Resting State
2001
Molecular Orbital Theory for Octahedral and Tetrahedral Metal Complexes
1966
Valence orbital ionization potentials from atomic spectral data
1965
Optical Spectra of Small Rings. II. The Unsaturated Three-Membered Rings
1969
Approximate analytical orbital functions for second and third-row transition metals
1966