Citation Impact
Citing Papers
Consistent blind protein structure generation from NMR chemical shift data
2008 StandoutNobel
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation 1 1Edited by J. Thornton
1999
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
2005 Standout
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
2010
Functional Porous Coordination Polymers
2004 StandoutNobel
Electronic Structure and Inversion Barrier of Ammonia
1970
Electronic structure of theFe 2
1988
Magnetic Properties of AlH and N2 from Coupled Hartree–Fock Theory
1971 StandoutNobel
Density-functional thermochemistry. III. The role of exact exchange
1993 Standout
Ab initio computations on H2S: LCAOSCF wave functions without d orbitals
1970
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
A new mixing of Hartree–Fock and local density-functional theories
1993 Standout
Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree-Fock type density and its application to the homonuclear diatomic molecules of the second row atoms
1974
Crystal Structures of the Three Modifications of Nitrogen 14 and Nitrogen 15 at High Pressure
1970
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
1989 Standout
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
1971 StandoutNobel
Density functional theory and molecular bonding. I. First-row diatomic molecules
1977
Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen
1971
SCF and CI Studies of Bonding and Physical Properties of Hydrogen Chloride
1972
A b i n i t i o SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree–Fock limit
1975
Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane
2010 StandoutNobel
Analytic Self-Consistent Field Wavefunctions and Computed Properties for Homonuclear Diatomic Molecules
1964
Projector augmented-wave method
1994 Standout
Van der Waals density functional from multipole dispersion interactions
2010
Ionization energies of water from PNO-CI calculations
2009
A combined density functional and configuration interaction method
1988
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
Quadratic configuration interaction. A general technique for determining electron correlation energies
1987 StandoutNobel
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms
1970 Standout
X-ray studies of bonding electrons. Corrections for bonds to hydrogen upon extension of the basis sets
1971 StandoutNobel
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
1972 StandoutNobel
Polyatomic SCF Calculations Utilizing Anisotropic Basis Sets of Slater-type Orbitals
1969 StandoutNobel
Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
1996 Standout
The pairwise correlated generalized valence bond model of electronic structure. II. A simple physical model for electron correlation
1977
Orbital Symmetry Control of Chemical Reactions
1970 StandoutScienceNobel
A Convenient Strategy for Designing a Soft Nanospace: An Atomic Exchange in a Ligand with Isostructural Frameworks
2015 StandoutNobel
Inelastic x-ray scattering of dense solid oxygen: Evidence for intermolecular bonding
2008 StandoutNobel
A fifth-order perturbation comparison of electron correlation theories
1989 StandoutNobel
Cohesive energy and theP V X α
1975
The low-lying states of hydrogen fluoride: Potential energy curves for the x 1Σ+, 3Σ+, 3Π, and 1Π states
1976
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
1982 StandoutNobel
Methane as a Numerical Experiment for Polarization Basis Function Selection
1971
Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms
1974
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
PNO–CI (pair natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom
1975
Van der Waals Radii of Elements
2001 Standout
Total-energy differences: Sources of error in local-density approximations
1985
First-Order Wavefunctions, Orbital Correlation Energies, and Electron Affinities of First-Row Atoms
1969
Floating Spherical Gaussian Orbital Model of Molecular Structure. VIII Second-Row Atom Hydrides
1971
Ab initiocalculation of molar volumes: Comparison with experiment and use in solvation models
1995
Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets
1976 StandoutNobel
The density functional formalism, its applications and prospects
1989 Standout
Magnetism of solid oxygen
1981
Self-Consistent Molecular Orbital Methods. XIV. An Extended Gaussian-Type Basis for Molecular Orbital Studies of Organic Molecules. Inclusion of Second Row Elements
1972
Molecular orbital studies of conformation
1974 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Improved Quantum Theory of Many-Electron Systems. II. The Basic Method
1967
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
1992 Standout
A matrix partitioning approach to the calculation of intermolecular potentials. General theory and some examples
1990
Ethylene Molecule in a Gaussian Basis. II. Contracted Bases
1967
Comparative insight into the halogen bonding of 4-chloropyridine and its metal [CuI,ZnII] coordinations with halide ions: A theoretical study on M–C–X⋯X′
2010
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
1980 StandoutNobel
On some approximations in applications of Xα theory
1979
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
Behavior of Electron Density Functions in Molecular Interactions
1998
Natural population analysis
1985 Standout
Anab initioSCF-LCAO-MO study of the phosphorus pyramidal inversion process in phosphine
1972 StandoutNobel
On first-row diatomic molecules and local density models
1979
Computed Ground-State Properties of FH and CH
1967
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
1984 StandoutNobel
Gas Adsorption Sites in a Large-Pore Metal-Organic Framework
2005 StandoutScienceNobel
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
Møller–Plesset theory for atomic ground state energies
1975 StandoutNobel
Laser photodetachment determination of the electron affinities of OH, NH2, NH, SO2, and S2
1974 StandoutNobel
Generalized valence bond calculations on the ground state (X 1Σ+g) of nitrogen
1976
Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
1985
Correlation energies for AHnmolecules and cations
1975 StandoutNobel
Spectroscopy, Molecular Orbitals, and Chemical Bonding
1967 Science
A comparative study of density functional models to estimate molecular atomization energies
1990
One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water
1968
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
MCSCF calculations for six states of NaH
1975
Quantum Mechanical Continuum Solvation Models
2005 Standout
Gaussian-Transform Method for Molecular Integrals. I. Formulation for Energy Integrals
1965
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
1996 Standout
Solution-Phase Mechanistic Study and Solid-State Structure of a Tris(bipyridinium radical cation) Inclusion Complex
2011 StandoutNobel
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Hypotheses on the participation of outer vacant atomic orbitals in the formation of molecules in the light of modern quantum-chemical calculations
1973
Accuracy of AHnequilibrium geometries by single determinant molecular orbital theory
1974 StandoutNobel
SCF Calculations of the Electronic States of Magnesium Monoxide
1972
Economical geometry optimization in first row molecules with bond function augmented basis sets
1977
Polarization CI wavefunctions: the valence states of the NH radical
1976
Approximate Hartree–Fock Wavefunctions, One-Electron Properties, and Electronic Structure of the Water Molecule
1968
The Nature of the Long Bond in 3,8-Dichloro-1,1,2,2-tetraphenylcyclobuta[b]naphthene
1998 StandoutNobel
Heats of Reaction from Hartree—Fock Energies of Closed-Shell Molecules
1967
Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals
1969 StandoutNobel
A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements
1988 Standout
1984 Standout
Estimates of some molecular relativistic energies from single-centre expansions
1970
Molecular Momentum Distributions and Compton Profiles. I. General Theory and Boron Hydrides
1970 StandoutNobel
The influence of polarization functions on molecular orbital hydrogenation energies
1973 StandoutNobel
Étude théorique de la structure électronique et des énergies de formation de quelques composés magnésiens typiques
1971
Works of Paul E. Cade being referenced
Electric Dipole Moment for First- and Second-Row Diatomic Hydride Molecules, AH
1966
The electron affinities of the diatomic hydrides CH, NH, SiH and PH
1967
Study of Two-Center Integrals Useful in Calculations on Molecular Structure. V. General Methods for Diatomic Integrals Applicable to Digital Computers
1964
Molecular Charge Distributions and Chemical Binding
1967
Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First-Row Hydrides, AH
1967
Molecular Charge Distributions and Chemical Binding. II. First-Row Diatomic Hydrides, AH
1967
Hartree-Fock-Roothaan wavefunctions for diatomic molecules
1974
Electronic Structure of Diatomic Molecules. VII.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the Second-Row Hydrides, AH
1967
Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions
1966
Compton Scattering of X Rays from Ne, N2, and O2: A Comparison of Theory and Experiment
1972
Electron distributions of diatomic molecules in momentum space
1968
Molecular Charge Distributions and Chemical Binding. IV. The Second-Row Diatomic Hydrides AH
1969
Partitioning and characterization of molecular charge distributions
1971
Hartree-Fock-Roothaan wavefunctions for diatomic molecules
1973