Citation Impact
Citing Papers
Comprehensive computational design of ordered peptide macrocycles
2017 StandoutScienceNobel
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
Highly controlled acetylene accommodation in a metal–organic microporous material
2005 StandoutNatureNobel
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
Kemp elimination catalysts by computational enzyme design
2008 StandoutNatureNobel
Two-dimensional gas of massless Dirac fermions in graphene
2005 StandoutNatureNobel
Generation of Fock states in a superconducting quantum circuit
2008 StandoutNatureNobel
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates
2004 StandoutNobel
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Density-functional thermochemistry. III. The role of exact exchange
1993 Standout
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
2005
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
2004
A single-molecule diode
2005 StandoutNobel
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
Adiabatic-connection approach to Kohn-Sham theory
1984
Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap
1967 StandoutNobel
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
2005
Multi-ion complexes in the stratosphere—implications for trace gases and aerosol
1980 StandoutNatureNobel
Practical Aspects of Computational Chemistry
2009
Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients
2005
A comparison of models for calculating nuclear magnetic resonance shielding tensors
1996 Standout
The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
1996 Standout
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Projector augmented-wave method
1994 Standout
Gaussian and other approximations to the first-order density matrix of electronic systems, and the derivation of various local-density-functional theories
1987
Momentum-space formalism for the total energy of solids
1979
Molecular Orbital and Heitler—London Methods
1965
Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
1996 Standout
Energy Distribution Among Reagents and Products of Atomic Reactions
1959 StandoutNobel
First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solids
1979
Conceptual Density Functional Theory
2003 Standout
Orbital Symmetry Control of Chemical Reactions
1970 StandoutScienceNobel
Inelastic x-ray scattering of dense solid oxygen: Evidence for intermolecular bonding
2008 StandoutNobel
Describing static correlation in bond dissociation by Kohn–Sham density functional theory
2005
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
1992 Standout
Electrical Conductivity in Doped Polyacetylene
1977 StandoutNobel
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
1990 Standout
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
1988 Standout
A multicenter numerical integration scheme for polyatomic molecules
1988 Standout
Total-energy differences: Sources of error in local-density approximations
1985
Dielectric matrix scheme for fast convergence in self-consistent electronic-structure calculations
1982
Chemisorption geometry of hydrogen on Ni(111): Order and disorder
1979 StandoutNobel
The energy as a functional of the charge density and the charge-density susceptibility: A simple, exact, nonlocal expression for the electronic energy of a molecule
2002
Exchange-hole dipole moment and the dispersion interaction
2005
Accurate and simple analytic representation of the electron-gas correlation energy
1992 Standout
The performance of a family of density functional methods
1993 StandoutNobel
Dynamical Diffraction of X Rays by Perfect Crystals
1964 Standout
Energy-adjusted pseudopotentials for the rare earth elements
1989
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
1994 Standout
Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations
2005
High performance computational chemistry: An overview of NWChem a distributed parallel application
2000
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
1992 Standout
Density-functional exchange-energy approximation with correct asymptotic behavior
1988 Standout
The metal-insulator transition in extrinsic semiconductors
1972
Microwave Spectrum of Chlorine Dioxide. III. Interpretation of the Hyperfine Coupling Constants Obtained in Terms of the Electronic Structure
1962 StandoutNobel
Atomic Radii in Crystals
1964 Standout
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
1985
Efficient molecular numerical integration schemes
1995 Standout
Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics
2004
Density Functionals for Inorganometallic and Organometallic Chemistry
2005
Ion nucleation—a potential source for stratospheric aerosols
1982 StandoutNatureNobel
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
2006 Standout
Comparison of quantum and semiclassical radiation theories with application to the beam maser
1963 Standout
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
2005
Time-dependent density functional theory within the Tamm–Dancoff approximation
1999 Standout
Density functional calculations of molecular bond energies
1986 Standout
Anomalous Flight Time of Neutrons through Diffracting Crystals
1980 StandoutNobel
Self-interaction correction to density-functional approximations for many-electron systems
1981 Standout
An Extended Hückel Theory. I. Hydrocarbons
1963 Standout
First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms
1978
Matter in strong magnetic fields
2001
Spectroscopy, Molecular Orbitals, and Chemical Bonding
1967 Science
Generalized Gradient Approximation Made Simple
1996 Standout
Nucleation and Molecular clustering about ions
1979
Quantum Mechanical Continuum Solvation Models
2005 Standout
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
2004
Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
2006
Molecular Orbital Calculations on Copper Chloride Complexes
1966
PdnCO (n = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling
2006
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
1994 StandoutNobel
Can (semi)local density functional theory account for the London dispersion forces?
1994
Basis-set-free local density-functional calculations of geometries of polyatomic molecules
1993
Works of John C. Slater being referenced
Quantum Theory of Molecules and Solids
1951
The self-consistent field for molecules and solids
1974
Insulators, semiconductors and metals
1967
Quantum chemistry and catalysis
1974
Hellmann-Feynman and Virial Theorems in the X α Method
1972
Quantum theory of atomic structure
1961
Quantum Theory of Matter
1952
Microwave Electronics
1951
The current state of solid‐state and molecular theory
1967
Quantum Theory of Molecules and Solids, Vol. 1: Electronic Structure of Molecules
1964
Interaction of Waves in Crystals
1958
Statistical exchange and the total energy of a crystal
2009