Citation Impact
Citing Papers
One Century of Aryne Chemistry
2003 Standout
Generalized Mo/ller–Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functions
1989
Microwave optical double resonance spectrum of NH2. III. 1H and 14N hyperfine coupling constants and spin rotation constants in X 2B1
1977 StandoutNobel
Reversible Three-State Switching of Luminescence: A New Twist to Electro- and Photochromic Behavior
2006 StandoutNobel
Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules
1982
The ORCA quantum chemistry program package
2020 Standout
SOLID-STATE NMR STUDIES AND CRYSTAL STRUCTURE OF THE LAWESSON-REAGENT
1995
A direct MP2 gradient method
1990 StandoutNobel
A theoretical study of the energies of BHn compounds
1988 StandoutNobel
Modeling the potential of a charge distribution
1992 StandoutNobel
Model potential SCF calculations on Cl2, Br2, I2
1980
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
1989 Standout
30.4-nm He(II) photoelectron spectra of organic molecules
1980
Proximitätseffekte in der Organischen Chemie — Die photoelektronenspektroskopische Untersuchung nichtbindender und transanularer Wechselwirkungen
1983
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction
1994 Standout
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
1999 Standout
A comparison of models for calculating nuclear magnetic resonance shielding tensors
1996 Standout
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
1993 Standout
Attosecond physics
2009 StandoutNobel
Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms
1977 Standout
Low temperature 13C NMR magnetic resonance in solids 4. Cyclopropane, bicyclo[1.1.0]butane and [1.1.1] propellane
1985
The electronic states of Ar+2, Kr+2, Xe+2. I. Potential curves with and without spin–orbit coupling
1978
Carbon−Carbon Bond Forming Reactions Mediated by Silicon Lewis Acids
2003 Standout
Principles for a direct SCF approach to LICAO –MO ab‐initio calculations
1982
Computational evidence for a new C84 isomer
1995
General atomic and molecular electronic structure system
1993 Standout
Calculations of the isotropic hyperfine coupling constants in free radicals
1973
Carrier-Based Ion-Selective Electrodes and Bulk Optodes. 1. General Characteristics
1997 Standout
General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation
1973
A b i n i t i o studies of the geometry, electronic spectrum, and vertical ionization potentials of oxygen difluoride (F2O)
1980
Microwave optical double resonance of NH2. VI. Ground state of NHD
1980 StandoutNobel
Microwave optical double resonance spectrum of NH2. I. Ground state, 14N hyperfine coupling constants, and spin rotation constants
1976 StandoutNobel
Use of Lawesson's Reagent in Organic Syntheses
2007 Standout
Non-empirical pseudopotentials for molecular calculations
1977
MP2 energy evaluation by direct methods
1988 StandoutNobel
Ab initio calculations on some small radicals by the unrestricted hartree-fock method
1974
A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations
1988 StandoutNobel
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
1998 Standout
Preparation, and NMR and DFT/IGLO studies of silylcarboxonium ions
1998 Nobel
Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets
1976 StandoutNobel
Non-empirical LCAO-MO-SCF calculations of the electronic structure of SiF2
1973
Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach
2003
Adiabatic time-dependent density functional methods for excited state properties
2002 Standout
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
1980 Standout
Remarkable Stability of High Energy Conformers in Self-Assembled Monolayers of a Bistable Electro- and Photoswitchable Overcrowded Alkene
2011 StandoutNobel
The ground-state singlet potential surface for C2H4
1982 StandoutNobel
UV photostimulated desorption of ammonia from Cu(111)
1995 StandoutNobel
Theoretical Study of Negative Molecular Ions
2011
PNO–CI and CEPA studies of electron correlation effects. IV. Ionization energies of the first and second row diatomic hydrides and the spectroscopic constants of their ions
1977
Effective core potential calculations on small molecules containing transition metal atoms
1982
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
1985 Standout
A direct algorithm for self-consistent-field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency-dependent polarizabilities
1993
Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
1996 Standout
Halogen oxides: Radicals, sources and reservoirs in the laboratory and in the atmosphere
1995 StandoutNobel
Coupled-cluster theory in quantum chemistry
2007 Standout
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
Dications of Fluorenylidenes. Use of Magnetic Properties To Evaluate the Antiaromaticity of the Dication of Tetrabenzo[5.5]fulvalene and Substituted Fluorenyl Cations
1999
The lower electronic states of ClOO: A computational investigation
1985
Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@C (n = 32−180)
1995
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
2007 Standout
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
1985 Standout
Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon
1995 Standout
Second-order perturbation theory with a complete active space self-consistent field reference function
1992 Standout
The interaction of rare gas atoms with graphite surfaces. I. Single adatom energies
1975
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
MCSCF calculations for six states of NaH
1975
Valence and core-shakeup photoelectron spectra of solid polyacetylene and related free model molecules
1992 StandoutNobel
Electronic structure calculations on workstation computers: The program system turbomole
1989 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Proximity Effects in Organic Chemistry—The Photoelectron Spectroscopic Investigation of Non‐Bonding and Transannular Interactions
1983
The photoelectron spectra of diazene, diazene-d2, and t r a n s-methyldiazene
1976
Helium diffraction from the GaAs(110) surface and the generation of helium-surface potentials
1982 StandoutNobel
On the nature of the bonding of lone pair ligands to a transition metal
1984
Configuration-interaction-based time-dependent orbital approach forab initiotreatment of electronic dynamics in a strong optical laser field
2006
Density functional theory (DFT)/IGLO 29Si NMR study of trialkylsilylated arenium, bromonium, oxonium and nitrilium ions, comparison with experimental data and the question of persistent trialkylsilicenium ions in solution
1996 Nobel
Ab initio calculation of the lowest singlet and triplet states in CH2, CHF, CF2, and CHCH3
1974
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
Dications of Fluorenylidenes. Relationship between Electrochemical Oxidation Potentials and Antiaromaticity in Diphenyl-Substituted Fluorenyl Cations
2002
Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
1998
The energy of N2H2 and related compounds
1991 StandoutNobel
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T/T)]
2020
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
1996 Standout
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
1992 Standout
Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
1983 Standout
Semi-direct algorithms for the MP2 energy and gradient
1990 StandoutNobel
Works of D. McWilliams being referenced
Computational study of vertical ionization potentials using the ΔINDO + FOCI method
1974
Perturbation corrections to Koopmans' theorem. II. A study of basis set variation
1974
Perturbation corrections to Koopmans' theorem. III. Extension to molecules containing Si, P, S, and Cl and comparison with other methods
1974
Gaussian basis sets suitable for accurate valence-shell calculations using the model potential method
1975
A theoretical study of the vertical ionization potentials of HNO, FNO, O3, CF2 and N2H2
1975
Approximate Atomic Wavefunctions
1971
Perturbation corrections to Koopmans' theorem. I. Double-zeta Slater-type-orbital basis
1974
Ab initio UHF calculations. Part 1.—Interaction of hydrogen atoms with alkali metal ions
1970
Ab initio UHF calculations of hyperfine coupling constants
1970
The vertical ionization potentials of hypofluorous acid as calculated by perturbation corrections to koopmans' theorem
1974
Calculation of the vibrational structure in molecular photoelectron spectra
1975