Most cited papers in Advanced Chemical Physics Studies
What are the most cited papers in Advanced Chemical Physics Studies?
The most cited paper in Advanced Chemical Physics Studies is "Generalized Gradient Approximation Made Simple" (John P. Perdew, Kieron Burke, Matthias Ernzerhof, 1996), with 217,166 citations. Next come "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set" (123,939) and "Density-functional thermochemistry. III. The role of exact exchange" (104,174).
Showing 50 of 100 papers. Every paper with more than 5,900 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | Generalized Gradient Approximation Made Simple John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters | 28 Oct 1996 | 217,166 |
| 2 | Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Georg Kresse, Jürgen Furthmüller · Physical review. B, Condensed matter | 15 Oct 1996 | 123,939 |
| 3 | Density-functional thermochemistry. III. The role of exact exchange Axel D. Becke · The Journal of Chemical Physics | Apr 1993 | 104,174 |
| 4 | 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 | 15 Jan 1988 | 101,337 |
| 5 | Projector augmented-wave method Peter E. Blöchl · Physical review. B, Condensed matter | 15 Dec 1994 | 93,392 |
| 6 | From ultrasoft pseudopotentials to the projector augmented-wave method Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter | 15 Jan 1999 | 85,965 |
| 7 | Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Georg Kresse, Jürgen Furthmüller · Computational Materials Science | Jul 1996 | 76,620 |
| 8 | Self-Consistent Equations Including Exchange and Correlation Effects Walter Kohn, L. J. Sham · Physical Review | 15 Nov 1965 | 64,427 |
| 9 | A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics | 16 Apr 2010 | 59,482 |
| 10 | Density-functional exchange-energy approximation with correct asymptotic behavior Axel D. Becke · Physical Review A | Sep 1988 | 54,107 |
| 11 | Multiwfn: A multifunctional wavefunction analyzer Tian Lu, Feiwu Chen · Journal of Computational Chemistry | 8 Dec 2011 | 45,639 |
| 12 | Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Thom H. Dunning · The Journal of Chemical Physics | 15 Jan 1989 | 32,090 |
| 13 | Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction Stefan Grimme · Journal of Computational Chemistry | 5 Sep 2006 | 31,395 |
| 14 | Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics | 2005 | 31,196 |
| 15 | 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 Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts | 12 Jul 2007 | 30,648 |
| 16 | QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Paolo Giannozzi et al. · Journal of Physics Condensed Matter | Sep 2009 | 29,445 |
| 17 | Effect of the damping function in dispersion corrected density functional theory Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry | Mar 2011 | 28,444 |
| 18 | Accurate and simple analytic representation of the electron-gas correlation energy John P. Perdew, Yue Wang · Physical review. B, Condensed matter | 15 Jun 1992 | 25,193 |
| 19 | Soft self-consistent pseudopotentials in a generalized eigenvalue formalism David Vanderbilt · Physical review. B, Condensed matter | 15 Apr 1990 | 23,211 |
| 20 | Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Georg Kresse, J. Häfner · Physical review. B, Condensed matter | 15 May 1994 | 23,146 |
| 21 | Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter | 15 Sep 1992 | 22,339 |
| 22 | The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Samuel Francis Boys, Fernando Bernardi · Molecular Physics | Oct 1970 | 22,220 |
| 23 | A climbing image nudged elastic band method for finding saddle points and minimum energy paths Graeme Henkelman, Blas Pedro Uberuaga, Hannes Jónsson · The Journal of Chemical Physics | 8 Dec 2000 | 21,923 |
| 24 | General atomic and molecular electronic structure system Michael W. I. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry | Nov 1993 | 20,303 |
| 25 | Hybrid functionals based on a screened Coulomb potential Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics | 25 Apr 2003 | 19,740 |
| 26 | GROMACS: Fast, flexible, and free David van der Spoel, Erik R. Lindahl, Berk Hess et al. · Journal of Computational Chemistry | 6 Oct 2005 | 19,617 |
| 27 | A unified formulation of the constant temperature molecular dynamics methods Shūichi Nosé · The Journal of Chemical Physics | Jul 1984 | 19,419 |
| 28 | Toward reliable density functional methods without adjustable parameters: The PBE0 model Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics | Apr 1999 | 19,412 |
| 29 | Density-functional approximation for the correlation energy of the inhomogeneous electron gas John P. Perdew · Physical review. B, Condensed matter | 15 Jun 1986 | 18,902 |
| 30 | Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions Raghavachari Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics | 1980 | 17,828 |
| 31 | A new mixing of Hartree–Fock and local density-functional theories Axel D. Becke · The Journal of Chemical Physics | 15 Jan 1993 | 16,664 |
| 32 | 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 Anthony Pople · The Journal of Chemical Physics | Mar 1972 | 16,002 |
| 33 | The influence of polarization functions on molecular orbital hydrogenation energies P. C. Hariharan, John Anthony Pople · Theoretical Chemistry Accounts | 1973 | 15,945 |
| 34 | Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions Rick A. Kendall, Thom H. Dunning, Robert J. Harrison · The Journal of Chemical Physics | May 1992 | 15,720 |
| 35 | Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society | 13 Nov 1996 | 15,659 |
| 36 | Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics | 1985 | 15,595 |
| 37 | Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study S. L. Dudarev, Gianluigi A. Botton, Sergey Yu. Savrasov et al. · Physical review. B, Condensed matter | 15 Jan 1998 | 15,337 |
| 38 | A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Takeshi Yanai, David P. Tew, Nicholas Charles Handy · Chemical Physics Letters | Jul 2004 | 15,226 |
| 39 | First principles methods using CASTEP Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials | May 2005 | 14,735 |
| 40 | Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics | 1985 | 13,837 |
| 41 | The ORCA program system Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science | 28 Jun 2011 | 13,548 |
| 42 | Theory of Superconductivity J. Bardeen, Leon N. Cooper, J. R. Schrieffer · Physical Review | Dec 1957 | 13,231 |
| 43 | Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka et al. · Physical Review Letters | 4 Apr 2008 | 12,084 |
| 44 | Density Functional Theory of Atoms and Molecules Robert G. Parr | 1980 | 12,034 |
| 45 | The SIESTA method for ab initio order- N materials simulation José M. Soler, Emilio Artacho, Julian D. Gale et al. · Journal of Physics Condensed Matter | 8 Mar 2002 | 11,955 |
| 46 | ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB James Maier, Carmenza Martinez, Koushik Kasavajhala et al. · Journal of Chemical Theory and Computation | 7 Jul 2015 | 11,534 |
| 47 | Effects of Configuration Interaction on Intensities and Phase Shifts U. Fano · Physical Review | 15 Dec 1961 | 11,186 |
| 48 | From molecules to solids with the DMol3 approach B. Delley · The Journal of Chemical Physics | 8 Nov 2000 | 11,112 |
| 49 | Unified Approach for Molecular Dynamics and Density-Functional Theory Roberto Car, Michele Parrinello · Physical Review Letters | 25 Nov 1985 | 10,807 |
| 50 | A fast and robust algorithm for Bader decomposition of charge density Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson · Computational Materials Science | 20 Jul 2005 | 10,743 |
Citations are OpenAlex's own counts, from its 2026-09-23 snapshot, so the ranking can differ from Google Scholar or Web of Science. A paper is listed for a field when OpenAlex files it under one of the field's topics; retracted papers and papers whose citation count cannot be traced to citing works are left out, and a preprint and the article it became are shown once. Release dates are OpenAlex's: where a source gave only a month or a year, that is what is shown. How the lists are chosen.