Computational Chemistry Publications

Publications in Computational Chemistry

Explore the most influential research papers and scholarly works that have shaped Computational Chemistry. Use the concept filter below to focus on a specific sub-area of research.

Computational Chemistry

200.5K

Publications

15.5M

Citations

Showing yearly statistics from 2000-2026.

Page 1

	Year	Citations
Generalized Gradient Approximation Made Simple John P. Perdew, Kieron Burke, Matthias Ernzerhof Physical Review Letters Numerical AnalysisEngineeringMachine LearningVariational AnalysisSimple Gga	1996	203.9K
Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set Georg Kresse, J. Furthmüller Physical review. B, Condensed matter Numerical AnalysisEngineeringComputational ChemistryEnergy MinimizationEfficient Iterative Schemes	1996	116.1K
Density-functional thermochemistry. III. The role of exact exchange Axel D. Becke The Journal of Chemical Physics Electron DensityChemical ThermodynamicsEngineeringPhysicsNatural Sciences	1993	101.1K
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Chengteh Lee, Weitao Yang, Robert G. Parr Physical review. B, Condensed matter Electron DensityGradient ExpansionsEngineeringPhysicsTheoretical Inorganic Chemistry	1988	98.6K
Projector augmented-wave method Peter E. Blöchl Physical review. B, Condensed matter EngineeringOptic DesignAugmentation ProcedureComputational ChemistryChemistry	1994	87.4K
From ultrasoft pseudopotentials to the projector augmented-wave method Georg Kresse, Daniel P. Joubert Physical review. B, Condensed matter Optical MaterialsEngineeringAcoustic MetamaterialComputational ChemistryUltrasoft Pseudopotentials	1999	80.7K
Special points for Brillouin-zone integrations Hendrik J. Monkhorst, J.D. Pack Physical review. B, Solid state Numerical AnalysisSpectral TheoryWave VectorBrillouin ZoneEngineering	1976	68.3K
VMD: Visual molecular dynamics William Humphrey, Andrew Dalke, Klaus Schulten Journal of Molecular Graphics EngineeringVisual Molecular DynamicsMolecular BiologyComputational ChemistryMolecular Dynamics	1996	64.1K
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides R. D. Shannon Acta Crystallographica Section A EngineeringComputational ChemistryChemistryInorganic MaterialInorganic Compound	1976	63.5K
Self-Consistent Equations Including Exchange and Correlation Effects W. Kohn, L. J. Sham Physical Review Quantum DynamicDynamic EquilibriumEngineeringComputational ChemistryElectronic Structure	1965	61.8K
A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Stefan Grimme, Jens Antony, Stephan Ehrlich, The Journal of Chemical Physics EngineeringPhysicsNatural SciencesDispersion EnergySpectra-structure Correlation	2010	53.8K
Density-functional exchange-energy approximation with correct asymptotic behavior Axel D. Becke Physical review. A, General physics Localized Excited StateEngineeringExchange EnergiesComputational ChemistryChemistry	1988	52.9K

Page 1