Subfield · Physical and Theoretical Chemistry
Most cited papers in Physical and Theoretical Chemistry
What are the most cited papers in Physical and Theoretical Chemistry?
The most cited paper in Physical and Theoretical Chemistry is "Projector augmented-wave method" (Peter E. Blöchl, 1994), with 93,392 citations. Next come "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set" (76,620) and "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu" (59,482).
Showing 50 of 99 papers. Every paper with more than 4,360 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | Projector augmented-wave method Peter E. Blöchl · Physical review. B, Condensed matter | 15 Dec 1994 | 93,392 |
| 2 | 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 |
| 3 | 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 |
| 4 | Multiwfn: A multifunctional wavefunction analyzer Tian Lu, Feiwu Chen · Journal of Computational Chemistry | 8 Dec 2011 | 45,639 |
| 5 | Crystal structure refinement with SHELXL George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry | 30 Dec 2014 | 43,688 |
| 6 | OLEX2 : a complete structure solution, refinement and analysis program Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea et al. · Journal of Applied Crystallography | 23 Jan 2009 | 32,557 |
| 7 | Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics | 15 Jun 1993 | 31,396 |
| 8 | Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction Stefan Grimme · Journal of Computational Chemistry | 5 Sep 2006 | 31,395 |
| 9 | 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 |
| 10 | 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 |
| 11 | 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 |
| 12 | Introduction to Solid State Physics CHARLES KITTEL, Heng Fan · American Journal of Physics | May 1957 | 22,408 |
| 13 | Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics | Mar 1977 | 21,804 |
| 14 | Development and testing of a general amber force field Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry | 13 Apr 2004 | 20,214 |
| 15 | High resolution two-dimensional electrophoresis of proteins. Patrick H. O’Farrell · Journal of Biological Chemistry | May 1975 | 19,391 |
| 16 | Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B | 14 Apr 2009 | 18,056 |
| 17 | Quantum Mechanical Continuum Solvation Models Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi · Chemical Reviews | 26 Jul 2005 | 16,860 |
| 18 | A new mixing of Hartree–Fock and local density-functional theories Axel D. Becke · The Journal of Chemical Physics | 15 Jan 1993 | 16,664 |
| 19 | 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 |
| 20 | 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 |
| 21 | 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 |
| 22 | Structure validation in chemical crystallography Anthony L. Spek · Acta Crystallographica Section D Biological Crystallography | 19 Jan 2009 | 15,462 |
| 23 | First principles methods using CASTEP Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials | May 2005 | 14,735 |
| 24 | All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins Alexander D. MacKerell et al. · The Journal of Physical Chemistry B | Apr 1998 | 14,659 |
| 25 | Ground State of the Electron Gas by a Stochastic Method David M. Ceperley, B. J. Alder · Physical Review Letters | 18 Aug 1980 | 14,393 |
| 26 | Single-crystal structure validation with the program PLATON Anthony L. Spek · Journal of Applied Crystallography | 21 Jan 2003 | 14,093 |
| 27 | Critical Review of rate constants for reactions of hydrated electrons, hydrogen atoms and hydroxyl radicals (⋅OH/⋅O− in Aqueous Solution George V. Buxton, Clive L. Greenstock, W. Phillips Helman et al. · Journal of Physical and Chemical Reference Data | Apr 1988 | 12,349 |
| 28 | WinGX and ORTEP for Windows : an update Louis J. Farrugia · Journal of Applied Crystallography | 13 Jul 2012 | 11,995 |
| 29 | Tricine-sodium dodecyl sulfate-polyacrylamide gel electrophoresis for the separation of proteins in the range from 1 to 100 kDa Hermann Schägger, Gebhard von Jagow · Analytical Biochemistry | Nov 1987 | 11,542 |
| 30 | Unified Approach for Molecular Dynamics and Density-Functional Theory Roberto Car, Michele Parrinello · Physical Review Letters | 25 Nov 1985 | 10,807 |
| 31 | Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules ROBERT DITCHFIELD, Warren J. Hehre, John Anthony Pople · The Journal of Chemical Physics | 15 Jan 1971 | 10,685 |
| 32 | An all-electron numerical method for solving the local density functional for polyatomic molecules B. Delley · The Journal of Chemical Physics | 1990 | 10,599 |
| 33 | Hard and Soft Acids and Bases Ralph G. Pearson · Journal of the American Chemical Society | Nov 1963 | 10,387 |
| 34 | The Cambridge Structural Database Colin R. Groom, Ian J. Bruno, Matthew P. Lightfoot et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials | Apr 2016 | 10,346 |
| 35 | The Cambridge Structural Database: a quarter of a million crystal structures and rising Frank H. Allen · Acta Crystallographica Section B Structural Science | 29 May 2002 | 10,334 |
| 36 | Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model Vincenzo Barone, Maurizio Cossi · The Journal of Physical Chemistry A | 20 Feb 1998 | 10,212 |
| 37 | Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi Willard R. Wadt, P. Jeffrey Hay · The Journal of Chemical Physics | 1985 | 10,120 |
| 38 | Chemical Reaction Engineering Octave Levenspiel · Industrial & Engineering Chemistry Research | 11 Sep 1999 | 9,998 |
| 39 | Natural population analysis Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics | 15 Jul 1985 | 9,984 |
| 40 | Revealing Noncovalent Interactions Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez et al. · Journal of the American Chemical Society | 15 Apr 2010 | 9,624 |
| 41 | Adsorption Surface Area and Porosity S. J. Gregg, K. S. W. Sing, Hugh W. Salzberg · Journal of The Electrochemical Society | 1967 | 9,527 |
| 42 | Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects Stanislav Miertuš, Eolo Scrocco, J. Tomasi · Chemical Physics | Feb 1981 | 8,993 |
| 43 | Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures Clare F. Macrae, Ian J. Bruno, James A. Chisholm et al. · Journal of Applied Crystallography | 8 Mar 2008 | 8,868 |
| 44 | Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals Joel Bernstein, Raymond E. Davis, Liat Shimoni et al. · Angewandte Chemie International Edition in English | 18 Aug 1995 | 8,233 |
| 45 | Electron transfers in chemistry and biology R. A. Marcus, Norman Sutin · Biochimica et Biophysica Acta (BBA) - Reviews on Bioenergetics | Aug 1985 | 8,083 |
| 46 | Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model Maurizio Cossi, Nadia Rega, Giovanni Scalmani et al. · Journal of Computational Chemistry | 11 Mar 2003 | 8,070 |
| 47 | Hirshfeld surface analysis Mark A. Spackman, Dylan Jayatilaka · CrystEngComm | 21 Nov 2008 | 8,008 |
| 48 | A simple measure of electron localization in atomic and molecular systems Axel D. Becke, Kenneth E. Edgecombe · The Journal of Chemical Physics | May 1990 | 7,183 |
| 49 | Bonded-atom fragments for describing molecular charge densities F. L. Hirshfeld · Theoretical Chemistry Accounts | 1977 | 7,033 |
| 50 | Kinetic Parameters from Thermogravimetric Data A. W. Coats, John P. Redfern · Nature | 1964 | 6,927 |
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.