Physical Chemistry Publications

Publications in Physical Chemistry

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

Physical Chemistry

378.8K

Publications

21.2M

Citations

Showing yearly statistics from 2000-2026.

Page 1

	Year	Citations
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
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
<i>Ab initio</i>molecular dynamics for liquid metals Georg Kresse, J. Häfner Physical review. B, Condensed matter Quantum LiquidLiquid MetalsEngineeringPhysicsNatural Sciences	1993	43.6K
Molecular dynamics with coupling to an external bath Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren, The Journal of Chemical Physics Vibronic InteractionThermodynamic ModellingEngineeringPhysicsNatural Sciences	1984	30.3K
Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems Tom Darden, Darrin M. York, Lee G. Pedersen The Journal of Chemical Physics Numerical AnalysisEngineeringElectrostatic EnergiesParticle MethodComputational Chemistry	1993	29.8K
Adsorption of Gases in Multimolecular Layers Stephen Brunauer, P. H. Emmett, Edward Teller Journal of the American Chemical Society EngineeringChemical AnalysisAltmetric Attention ScoreOrganic ChemistryChemistry	1938	27.2K
Effect of the damping function in dispersion corrected density functional theory Stefan Grimme, Stephan Ehrlich, Lars Goerigk Journal of Computational Chemistry Numerical AnalysisRational DampingEngineeringPhysicsNatural Sciences	2011	25.5K
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski, The Journal of Physical Chemistry Vibrational AbsorptionEngineeringAltmetric Attention ScoreAbsorption SpectroscopyComputational Chemistry	1994	22.5K
<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Georg Kresse, J. Häfner Physical review. B, Condensed matter EngineeringComputational ChemistryChemistryElectronic PropertiesEnergy Minimization	1994	22K

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