Citation Impact
Citing Papers
A comparative study of the bonding in heteroatom analogues of benzene
1992
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Construction of Wannier Functions and Applications to Energy Bands
1973
Evaluation of molecular integrals over Gaussian basis functions
1976
Natural energy decomposition analysis: An energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor–acceptor interactions
1994
Pushing the frontiers of density functionals by solving the fractional electron problem
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2004
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2005
Bond length alternation in cyclic polyenes. IV. Finite‐order purturbation theory approach
1984
Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. IV. Ethylene, Butadiene, and Benzene
1971
Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set
1967
Transferability of some properties of localized molecular orbitals
1979
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
2009
A simple extension of the external magnasco-perico localization procedure to the virtual MO-Space
1981
The pairwise correlated generalized valence bond model of electronic structure. IV. Low lying S states of two-electron atoms and ions
1977
Exchange Reactions with Activation Energy. I. Simple Barrier Potential for (H, H2)
1965
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
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Unconstrained exchange localization and distant orbital tails
1976
Localized molecular orbitals for aromatic molecules
1974
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
1998 StandoutNobel
Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. I. Diborane
1969 StandoutNobel
The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
2000
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
1989 Standout
Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals
1982
Uniform Localization of Atomic and Molecular Orbitals. I
1967
Calculation of localized molecular orbitals
1984
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
1986 Standout
Convergence in orbital localization procedures
1972
Localized virtual and occupied molecular orbitals
1987
Localized charge distributions
1975
The calculation of O17 chemical shielding in transition metal oxo complexes. I. Comparison of DFT and ab initio approaches, and mechanisms of relativity-induced shielding
1997
Attosecond physics
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Ab Initio Studies of Orbital Hybridization in Polyatomic Molecules
1969
Projector augmented-wave method
1994 Standout
Theoretical Study of the Barriers to Internal Rotation in Hydrogen Persulfide, HSSH
1969
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Quadratic configuration interaction. A general technique for determining electron correlation energies
1987 StandoutNobel
SCF Minimal Basis Set Calculations and Exclusive Orbitals for CN−, HCN, N3−, HN3, NCO−, and HNCO
1968
Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization
2003 StandoutNobel
Ab initio potential energy surface for linear H3
1973
Absolute overlap and second moment dispersions as measures of localizability in the spatial and energetic methods
1978
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
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Maximally localized generalized Wannier functions for composite energy bands
1997 Standout
Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture
2004
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2006
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An efficient and near linear scaling pair natural orbital based local coupled cluster method
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The pairwise correlated generalized valence bond model of electronic structure. II. A simple physical model for electron correlation
1977
Semiempirical Method for the Determination of Localized Orbitals in Molecules
1968
A fifth-order perturbation comparison of electron correlation theories
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A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms
1991 Standout
The structure of the chromophore within DsRed, a red fluorescent protein from coral
2000 StandoutNobel
Density Localization of Atomic and Molecular Orbitals. I
1972
Localized orbitals and the Fermi hole
1982
Calculation of localised molecular orbitals with the Foster—Boys criterion
1976
Three-center bonds in electron-deficient compounds. Localized molecular orbital approach
1973 StandoutNobel
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
1982 StandoutNobel
Interaction of a methyl group with a triple bond. Molecular self-consistent field calculation on methylacetylene
1967 StandoutNobel
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Localized orbitals for arbitrary molecular wave functions
1968
Density localization of atomic and molecular orbitals
1973
Criteria for bond orbitals and optimum hybrids
1968
Bond-Function Analysis of Rotational Barriers: Ethane
1968
Comment on ‘‘Electron correlation and bond alternation in polymers’’
1989 StandoutNobel
Self-Consistent Pseudopotentials and Ultralocalized Functions for Energy Bands
1968 StandoutNobel
Kinetics of the Reaction H+p-H2=o-H2+H
1965
Quadratically convergent calculation of localized molecular orbitals
1982
Bond length alternation in cyclic polyenes. V. Local finite‐order perturbation theory approach
1984
All-electron self-consistent variational method for Wannier-type functions: Applications to the silicon crystal
1987
Accurate and simple analytic representation of the electron-gas correlation energy
1992 Standout
Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets
1976 StandoutNobel
Optimization with a direct search for orbital localization
1987
Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. III C–H and C–C Bonds
1970 StandoutNobel
Maximally localized Wannier functions: Theory and applications
2012 Standout
Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
1994 Standout
Improved Quantum Theory of Many-Electron Systems. II. The Basic Method
1967
Treatment of aperiodicity and correlation in polymers
1983
Electron localization function at the correlated level
2006
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
1992 Standout
Coupled-cluster studies. II. The role of localization in correlation calculations on extended systems
1985
General and efficient algorithms for obtaining maximally localized Wannier functions
2000
Local-MP2 electron correlation method for nonconducting crystals
2005
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
1980 StandoutNobel
PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane
1973
Localized Molecular Orbitals by a Quadratic Approximation to the Method of Steepest Ascents
1968
Localized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston-Ruedenberg and Boys localization methods
1974 StandoutNobel
Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics
1967
Localized bond orbitals and the correlation problem
1969
Localization of the filled and virtual orbitals in the nucleotide bases
1983
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
Theoretical Study of the Σ+1, 3Σ+, 3Π, 1Π States of NaLi and the Σ+2 State of NaLi+
1970
Self-interaction correction to density-functional approximations for many-electron systems
1981 Standout
Application of the many‐body perturbation theory by using localized orbitals
1983
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
2013
Orbital Theories of Electronic Structure. II. Molecularly Invariant Orbitals
1965
Generalized valence bond calculations on the ground state (X 1Σ+g) of nitrogen
1976
Density localization of atomic and molecular orbitals
1972
Localized Orbitals for Polyatomic Molecules. I. The Transferability of the C–H Bond in Saturated Molecules
1969
A complete basis set model chemistry. V. Extensions to six or more heavy atoms
1996
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods
2010
Controlled orthogonalization of localized orbitals
1985
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
2011
SCF and localized orbitals in ethylene: MBPT/CC results and comparison with one-million configuration Cl
1983
Parametrization and comparative analysis of the BFGS optimization algorithm for the determination of optimum linear coefficients
1984
Localized Orbitals. I. σ Bonds
1968
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2005 Standout
Orbital-invariant formulation and second-order gradient evaluation in M�ller-Plesset perturbation theory
1986
Quantum Mechanical Continuum Solvation Models
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Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Current Densities of Localized and Delocalized Electrons in Molecules
2002
Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
1993 Standout
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Ring current and electron delocalisation in an all-metal cluster, Al42−
2002
Theoretical models incorporating electron correlation
2009 Nobel
A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
2001
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Partly occupied Wannier functions: Construction and applications
2005
Coupled cluster studies. IV. Analysis of the correlated wavefunction in canonical and localized orbital basis for ethylene, carbon monoxide, and carbon dioxide
1987
Improved convergence in orbital localization methods
1975
Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm
2003
Economical geometry optimization in first row molecules with bond function augmented basis sets
1977
Dependence ofMO shapes on a continuous measure of delocalization
1988
The Nature of the Long Bond in 3,8-Dichloro-1,1,2,2-tetraphenylcyclobuta[b]naphthene
1998 StandoutNobel
Natural localized molecular orbitals
1985 Standout
Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds
1996 StandoutNobel
Screened Coulomb interaction in the maximally localized Wannier basis
2008
Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals
1969 StandoutNobel
Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin
2003 StandoutNobel
Quantum mechanical computations on very large molecular systems: The local self‐consistent field method
1994
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
1994 StandoutNobel
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
2016
Localized Orbitals for NH3, C2H4, and C2H2
1967
A Metal−Organic Framework with Covalently Bound Organometallic Complexes
2010 StandoutNobel
13C NMR Spectroscopy of “Arduengo-type” Carbenes and Their Derivatives
2009
An accurate three-dimensional potential energy surface for H3
1978
Works of C. Edmiston being referenced
The Effect of Bond Function Polarization on the l.c.a.o.–m.o.–s.c.f. Calculation of Bond Angles and Energy Barriers
1974
Localized Atomic and Molecular Orbitals
1963
Pseudonatural Orbitals as a Basis for the Superposition of Configurations. II. Energy Surface for Linear H3
1968
Tetrahedral methane without 2s → 2p promotion and hybridization: Direct calculation of the effects of promotion and hybridization in CH4, NH3, H2O, and H2S
1973
Chemical Binding in the Water Molecule1a
1964
More Efficient Method for the Basis Transformation of Electron Interaction Integrals
1970
Localized Atomic and Molecular Orbitals. II
1965
Pseudonatural Orbitals as a Basis for the Superposition of Configurations. I. He2+
1966
Configuration-Interaction Calculation of H3 and H2
1965