311
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2.3M
Articles
56.7M
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418.6K
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Most Cited Articles of Physical Chemistry

TitleJournalYearCitations
Density‐functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics199381.1K
Comparison of simple potential functions for simulating liquid waterJournal of Chemical Physics198327.8K
Equation of State Calculations by Fast Computing MachinesJournal of Chemical Physics195325.2K
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenJournal of Chemical Physics198924.4K
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuJournal of Chemical Physics201023.8K
Molecular dynamics with coupling to an external bathJournal of Chemical Physics198421.3K
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systemsJournal of Chemical Physics199319.3K
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 functionalsTheoretical Chemistry Accounts200819.1K
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics197018.2K
van der Waals Volumes and RadiiThe Journal of Physical Chemistry196416.3K
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsThe Journal of Physical Chemistry199415.9K
A smooth particle mesh Ewald methodJournal of Chemical Physics199514.5K
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracyPhysical Chemistry Chemical Physics200514.3K
A modified single solution method for the determination of phosphate in natural watersAnalytica Chimica Acta196213.8K
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsJournal of Chemical Physics198513K
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functionsJournal of Chemical Physics198012.8K
A new mixing of Hartree–Fock and local density‐functional theoriesJournal of Chemical Physics199312.3K
NMRPipe: a multidimensional spectral processing system based on UNIX pipesJournal of Biomolecular NMR199512.2K
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic MoleculesJournal of Chemical Physics197211.9K
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functionsJournal of Chemical Physics199211.9K
GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular SimulationJournal of Chemical Theory and Computation200811.7K
All-atom empirical potential for molecular modeling and dynamics studies of proteinsJournal of Physical Chemistry B199811.4K
A unified formulation of the constant temperature molecular dynamics methodsJournal of Chemical Physics198411.3K
Toward reliable density functional methods without adjustable parameters: The PBE0 modelJournal of Chemical Physics199911.2K
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgJournal of Chemical Physics198511.2K