Citation Impact
Citing Papers
Incorporation of azides into recombinant proteins for chemoselective modification by the Staudinger ligation
2001 StandoutNobel
Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms
1970
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Quantum-chemical study of the Fukui function as a reactivity index: probing the acidity of bridging hydroxyls in zeolite-type model systems
1990
Water Molecule Interactions
1970
Self-consistent-field wavefunctions for complex molecules. The approximation of partial retention of diatomic differential overlap
1973 StandoutNobel
Laser modification of ultracold collisions: Experiment
1991 StandoutNobel
Theory of Molecular Interactions. I. Molecular Orbital Studies of Water Polymers Using a Minimal Slater-Type Basis
1970 StandoutNobel
Zero-Point Vibrational Corrections to One-Electron Properties of the Water Molecule in the Near-Hartree—Fock Limit
1971
Hydrogen-bond energy nonadditivity in water
1970
The interaction of cesium with oxygen
1987 StandoutNobel
Nonadiabatic surface reaction: Mechanism of electron emission in the Cs+O 2
1990 StandoutNobel
Quantum Organic Chemistry: An Alternative View
1975 StandoutScienceNobel
The fluorescence excitation spectrum of rotationally cooled NO2
1975 StandoutNobel
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
Nonlocal dielectric functions on the nanoscale: Screened forces from unscreened potentials
2003
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
Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen
1971
The general atomic and molecular electronic structure system hondo: Version 7.0
1989
SCF and CI Studies of Bonding and Physical Properties of Hydrogen Chloride
1972
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
1980 Standout
Ionization energies of water from PNO-CI calculations
2009
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms
1971 Standout
Theoretical Study of SO2 Molecular Properties
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 improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
1984
Electronic structure and bonding of the amino acids containing first row atoms.
1976 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
Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors
1985
Self-consistent molecular orbital methods. XV. Extended Gaussian-type basis sets for lithium, beryllium, and boron
1975 StandoutNobel
General atomic and molecular electronic structure system
1993 Standout
Dispersion dipoles and dispersion forces: Proof of Feynman’s ‘‘conjecture’’ and generalization to interacting molecules of arbitrary symmetry
1990
Photoemission studies of clean and oxidized Cs
1983
Conceptual Density Functional Theory
2003 Standout
Collisions of ultracoldtrapped atoms
1989
A fifth-order perturbation comparison of electron correlation theories
1989 StandoutNobel
Gas-phase 13C chemical shifts in the zero-pressure limit: refinements to the absolute shielding scale for 13C
1987
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
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Laser Manipulation of Atoms and Particles
1991 StandoutScienceNobel
SCF-MO-LCGO studies on hydrogen bonding. The water dimer
1971
Theory of molecular interactions. III. A comparison of studies of H2O polymers using different molecular-orbital basis sets
1973 StandoutNobel
Determination of the K—LL Auger Spectra of N2, O2, CO, NO, H2O, and CO2
1971
Ketene in a Gaussian Basis: LCAO–MO–SCF Wavefunction, One-Electron Properties, and Electron-Density Maps
1969
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets
1976 StandoutNobel
Photoemission studies of the oxidation of Cs. Identification of the multiplet structures of oxygen species
1982
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Long-Range Electronic Coupling in Bis(cyclometalated) Ruthenium Complexes
1998 StandoutNobel
Self-consistent molecular orbital methods. XIX. Split-valence Gaussian-type basis sets for beryllium
1977 StandoutNobel
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
1980 Standout
Self-Consistent Molecular Orbital Methods. V. Ab Initio Calculation of Equilibrium Geometries and Quadratic Force Constants
1970 StandoutNobel
Optical trapping and manipulation of neutral particles using lasers
1997 StandoutNobel
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
1980 StandoutNobel
SCF MO LCGO studies on hydrogen bondng. The water dimer
1969
Photogeneration of Strong One- and Two-Electron Redox Agents from Transition Metal Complexes
1991
Natural population analysis
1985 Standout
Resonant Formation of DNA Strand Breaks by Low-Energy (3 to 20 eV) Electrons
2000 StandoutScience
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
1984 StandoutNobel
Ab initio theoretical predictions of C28, C28H4, C28F4, (Ti@C28)H4, and M@C28 (M=Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn)
1993 StandoutNobel
Evaluation of charge penetration between distributed multipolar expansions
2000
Molecular Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set
1970
Self-Consistent Molecular-Orbital Methods. II. Projection of Diatomic Differential Overlap (PDDO)
1969
Generalized valence bond calculations on the ground state (X 1Σ+g) of nitrogen
1976
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
1985 Standout
The electronic structure of nitrogen dioxide. I. Multiconfiguration self-consistent-field calculation of the low-lying electronic states
1975
6-31G* basis set for atoms K through Zn
1998 StandoutNobel
Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations
1970
Theory of the Hydrogen Bond: Electronic Structure and Properties of the Water Dimer
1969
Cavity boundaries in the ab initio polarizable continuum model
1993
Laser-cooled Cs frequency standard and a measurement of the frequency shift due to ultracold collisions
1993 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
Simplified ab-initio calculations for molecular systems
1970
Theory of the Hydrogen Bond: Ab Initio Calculations on Hydrogen Fluoride Dimer and the Mixed Water–Hydrogen Fluoride Dimer
1970
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
2018 StandoutScience
Self-Consistent Molecular Orbital Methods. XIII. An Extended Gaussian-Type Basis for Boron
1972 StandoutNobel
Fine Structure in the X-ray Emission Spectrum of N2, Compared with Electron Spectroscopy
1973 StandoutNatureNobel
Substrate dependence of electron-stimulated O− yields from dissociative electron attachment to physisorbed O2
1994
Economical geometry optimization in first row molecules with bond function augmented basis sets
1977
Approximate Hartree–Fock Wavefunctions, One-Electron Properties, and Electronic Structure of the Water Molecule
1968
Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals
1969 StandoutNobel
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
1992 Standout
Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde
1969
Estimates of some molecular relativistic energies from single-centre expansions
1970
The influence of polarization functions on molecular orbital hydrogenation energies
1973 StandoutNobel
Works of D. Neumann being referenced
Electronic Structure of NO2 Studied by Photoelectron and Vacuum-uv Spectroscopy and Gaussian Orbital Calculations
1970
Excited Electronic States ofO 2 −
1973
Energy curves of CO−2
1972
The dispersion damping functions and interaction energy curves for Xe-Xe
1980
The5Σg+states of N2
1976
Multi-configuration self-consistent-field calculation of the dissociation energy and electronic structure of hydrogen fluoride
1974
Study of the ground state potential curve and dipole moment of OH by the method of optimized valence configurations
1974
Variational calculation of dynamic polarizabilities
1977
One-Electron Properties of Near-Hartree–Fock Wavefunctions. II. HCHO, CO
1969
Charge overlap effects in dispersion energies
1979
The dispersion damping functions and interaction energy curves HeHe
1979
One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water
1968