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ISSN: 0021-9606

Journal of Chemical Physics

Publisher: American Institute of Physics

DOI: 10.1063/1.464913
Journal of Chemical Physics ·
1993
Cited 78,460 times
Density‐functional thermochemistry. III. The role of exact exchange
Axel D. Becke
Thermochemistry
Density functional theory
Chemistry
DOI: 10.1063/1.445869
Journal of Chemical Physics ·
1983
Cited 28,401 times
Comparison of simple potential functions for simulating liquid water
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger Impey, Michael L. Klein
Simple (philosophy)
Liquid water
Materials science
DOI: 10.1063/1.1699114
Journal of Chemical Physics ·
1953
Cited 28,212 times
Equation of State Calculations by Fast Computing Machines
N. Metropolis, Arianna W. Rosenbluth, Marshall N. Rosenbluth, Augusta H. Teller, Edward Teller
Equation of state
State (computer science)
Statistical physics
DOI: 10.1063/1.3382344
Journal of Chemical Physics ·
2010
Cited 24,664 times
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, Helge Krieg
Density functional theory
Dispersion (optics)
Ab initio
DOI: 10.1063/1.456153
Journal of Chemical Physics ·
1989
Cited 23,744 times
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
Thorn H. Dunning
Neon
Boron
Hydrogen
DOI: 10.1063/1.448118
Journal of Chemical Physics ·
1984
Cited 21,056 times
Molecular dynamics with coupling to an external bath
Hjc Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, J. R. Haak
Coupling (piping)
Molecular dynamics
Dynamics (music)
DOI: 10.1063/1.464397
Journal of Chemical Physics ·
1993
Cited 19,911 times
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
Ewald summation
Particle (ecology)
Statistical physics
DOI: 10.1063/1.470117
Journal of Chemical Physics ·
1995
Cited 14,756 times
A smooth particle mesh Ewald method
Ulrich Essmann, Lalith Perera, Max L. Berkowitz, Tom Darden, Hsing Lee, Lee G. Pedersen
Particle (ecology)
Statistical physics
Physics
DOI: 10.1063/1.448975
Journal of Chemical Physics ·
1985
Cited 12,717 times
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay, Willard R. Wadt
Core (optical fiber)
Molecular orbital
Atomic orbital
DOI: 10.1063/1.438955
Journal of Chemical Physics ·
1980
Cited 12,579 times
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
R. Krishnan, J. S. Binkley, Rolf Seeger, John A. Pople
Basis set
Wave function
Molecular orbital
DOI: 10.1063/1.464304
Journal of Chemical Physics ·
1993
Cited 12,149 times
A new mixing of Hartree–Fock and local density‐functional theories
Axel D. Becke
Hartree–Fock method
Mixing (physics)
Density functional theory
DOI: 10.1063/1.1677527
Journal of Chemical Physics ·
1972
Cited 11,659 times
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
Warren J. Hehre, Robert Ditchfield, John A. Pople
Molecular orbital
Fragment molecular orbital
Basis (linear algebra)
DOI: 10.1063/1.462569
Journal of Chemical Physics ·
1992
Cited 11,542 times
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
Rick A. Kendall, Thom H. Dunning, Robert W. Harrison
Affinities
Basis (linear algebra)
Wave function
DOI: 10.1063/1.447334
Journal of Chemical Physics ·
1984
Cited 11,476 times
A unified formulation of the constant temperature molecular dynamics methods
Shuichi Nosé
Constant (computer programming)
Molecular dynamics
Statistical physics
DOI: 10.1063/1.1329672
Journal of Chemical Physics ·
2000
Cited 11,249 times
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson
Saddle point
Saddle
Climbing
DOI: 10.1063/1.478522
Journal of Chemical Physics ·
1999
Cited 11,121 times
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo, Vincenzo Barone
Density functional theory
Materials science
DOI: 10.1063/1.448799
Journal of Chemical Physics ·
1985
Cited 10,876 times
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
P. Jeffrey Hay, Willard R. Wadt
Ab initio quantum chemistry methods
Transition metal
Ab initio
DOI: 10.1063/1.1564060
Journal of Chemical Physics ·
2003
Cited 10,426 times
Hybrid functionals based on a screened Coulomb potential
Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof
Coulomb
Electric potential
Physics
DOI: 10.1063/1.2408420
Journal of Chemical Physics ·
2007
Cited 8,801 times
Canonical sampling through velocity rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello
Thermostat
Statistical physics
Sampling (signal processing)
DOI: 10.1063/1.1750380
Journal of Chemical Physics ·
1939
Cited 8,568 times
Kinetics of Phase Change. I General Theory
Melvin Avrami
Kinetics
Phase change
Phase (matter)
DOI: 10.1063/1.1740588
Journal of Chemical Physics ·
1955
Cited 8,433 times
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
R. S. Mulliken
Linear combination of atomic orbitals
Computational chemistry
Wave function
DOI: 10.1063/1.448800
Journal of Chemical Physics ·
1985
Cited 8,304 times
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
Willard R. Wadt, P. Jeffrey Hay
Chemistry
Ab initio
Valence (chemistry)
DOI: 10.1063/1.1674108
Journal of Chemical Physics ·
1970
Cited 8,153 times
Raman Spectrum of Graphite
F. Tuinstra, J. L. Koenig
Raman spectroscopy
Graphite
Materials science
DOI: 10.1063/1.458452
Journal of Chemical Physics ·
1990
Cited 7,853 times
An all‐electron numerical method for solving the local density functional for polyatomic molecules
B. Delley
Polyatomic ion
Electron
Molecule
DOI: 10.1063/1.449486
Journal of Chemical Physics ·
1985
Cited 7,558 times
Natural population analysis
Alan E. Reed, Robert B. Weinstock, Frank Weinhold
Natural (archaeology)
Population