Most cited papers in Spectroscopy and Quantum Chemical Studies
What are the most cited papers in Spectroscopy and Quantum Chemical Studies?
The most cited paper in Spectroscopy and Quantum Chemical Studies is "Generalized Gradient Approximation Made Simple" (John P. Perdew, Kieron Burke, Matthias Ernzerhof, 1996), with 217,166 citations. Next come "Density-functional thermochemistry. III. The role of exact exchange" (104,174) and "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density" (101,337).
Showing 50 of 100 papers. Every paper with more than 3,543 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 | Density-functional thermochemistry. III. The role of exact exchange Axel D. Becke · The Journal of Chemical Physics | Apr 1993 | 104,174 |
| 3 | 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 |
| 4 | 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 |
| 5 | Special points for Brillouin-zone integrations Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state | 15 Jun 1976 | 71,952 |
| 6 | Ab initio molecular dynamics for liquid metals Georg Kresse, J. Häfner · Physical review. B, Condensed matter | 1993 | 45,996 |
| 7 | Comparison of simple potential functions for simulating liquid water William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics | 15 Jul 1983 | 42,894 |
| 8 | 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 |
| 9 | Molecular dynamics with coupling to an external bath Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics | 15 Oct 1984 | 31,502 |
| 10 | 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 |
| 11 | A unified formulation of the constant temperature molecular dynamics methods Shūichi Nosé · The Journal of Chemical Physics | Jul 1984 | 19,419 |
| 12 | Toward reliable density functional methods without adjustable parameters: The PBE0 model Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics | Apr 1999 | 19,412 |
| 13 | Canonical sampling through velocity rescaling Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics | 3 Jan 2007 | 19,040 |
| 14 | 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 |
| 15 | 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 |
| 16 | Quantum Mechanical Continuum Solvation Models Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi · Chemical Reviews | 26 Jul 2005 | 16,860 |
| 17 | A new mixing of Hartree–Fock and local density-functional theories Axel D. Becke · The Journal of Chemical Physics | 15 Jan 1993 | 16,664 |
| 18 | The influence of polarization functions on molecular orbital hydrogenation energies P. C. Hariharan, John Anthony Pople · Theoretical Chemistry Accounts | 1973 | 15,945 |
| 19 | 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 |
| 20 | 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 |
| 21 | Teleporting an unknown quantum state via dual classical and Einstein-Podolsky-Rosen channels Charles H. Bennett, Gilles Brassard, Claude Crépeau et al. · Physical Review Letters | 29 Mar 1993 | 13,933 |
| 22 | The ORCA program system Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science | 28 Jun 2011 | 13,548 |
| 23 | Effects of Configuration Interaction on Intensities and Phase Shifts U. Fano · Physical Review | 15 Dec 1961 | 11,186 |
| 24 | GROMACS: A message-passing parallel molecular dynamics implementation Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen · Computer Physics Communications | Sep 1995 | 10,722 |
| 25 | An all-electron numerical method for solving the local density functional for polyatomic molecules B. Delley · The Journal of Chemical Physics | 1990 | 10,599 |
| 26 | A molecular dynamics method for simulations in the canonical ensemble Shūichi Nosé · Molecular Physics | 10 Jun 1984 | 10,260 |
| 27 | 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 |
| 28 | P ACKMOL : A package for building initial configurations for molecular dynamics simulations Leandro Martı́nez, Ricardo Andrade, Ernesto G. Birgin et al. · Journal of Computational Chemistry | 19 Feb 2009 | 9,884 |
| 29 | Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Mike C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics | Oct 1992 | 9,747 |
| 30 | Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon David E. Woon, Thom H. Dunning · The Journal of Chemical Physics | 15 Jan 1993 | 9,597 |
| 31 | CHARMM: The biomolecular simulation program Bernard R. Brooks et al. · Journal of Computational Chemistry | 14 May 2009 | 9,331 |
| 32 | The Fluid Mosaic Model of the Structure of Cell Membranes Sherwin J. Singer, Garth L. Nicolson · Science | 18 Feb 1972 | 9,137 |
| 33 | The random walk's guide to anomalous diffusion: a fractional dynamics approach Ralf Metzler, J. Klafter · Physics Reports | Dec 2000 | 9,129 |
| 34 | 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 |
| 35 | Density-Functional Theory for Time-Dependent Systems Erich Runge, Eberhard K. U. Gross · Physical Review Letters | 19 Mar 1984 | 8,942 |
| 36 | The relationship between the quantum yield of photosynthetic electron transport and quenching of chlorophyll fluorescence Bernard Genty, Jean‐Marie Briantais, Neil R. Baker · Biochimica et Biophysica Acta (BBA) - General Subjects | 1989 | 8,707 |
| 37 | A fifth-order perturbation comparison of electron correlation theories Krishnan Raghavachari, Gary W. Trucks, John Anthony Pople et al. · Chemical Physics Letters | May 1989 | 8,570 |
| 38 | 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 |
| 39 | Pattern formation outside of equilibrium M. C. Cross, Pierre C. Hohenberg · Reviews of Modern Physics | Jul 1993 | 7,918 |
| 40 | Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models Shuichi Miyamoto, Peter A. Kollman · Journal of Computational Chemistry | Oct 1992 | 7,681 |
| 41 | Separable dual-space Gaussian pseudopotentials Stefan Goedecker, M. P. Teter, Jürg Hutter · Physical review. B, Condensed matter | 15 Jul 1996 | 7,602 |
| 42 | Coherence in Spontaneous Radiation Processes R. H. Dicke · Physical Review | 1954 | 7,522 |
| 43 | Electrophilicity Index Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society | 18 Feb 1999 | 7,500 |
| 44 | Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Jianmin Tao, John P. Perdew, Viktor N. Staroverov et al. · Physical Review Letters | 30 Sep 2003 | 7,211 |
| 45 | Rationale for mixing exact exchange with density functional approximations John P. Perdew, Matthias Ernzerhof, Kieron Burke · The Journal of Chemical Physics | 8 Dec 1996 | 6,748 |
| 46 | A full coupled-cluster singles and doubles model: The inclusion of disconnected triples George D. Purvis, Rodney J. Bartlett · The Journal of Chemical Physics | 15 Feb 1982 | 6,534 |
| 47 | A general method for numerically simulating the stochastic time evolution of coupled chemical reactions Daniel T. Gillespie · Journal of Computational Physics | Dec 1976 | 6,326 |
| 48 | cclib: A library for package‐independent computational chemistry algorithms Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner · Journal of Computational Chemistry | 11 Sep 2007 | 6,214 |
| 49 | Reaction-rate theory: fifty years after Kramers Peter Hänggi, Peter Talkner, Michal Borkovec · Reviews of Modern Physics | Apr 1990 | 6,214 |
| 50 | An improved algorithm for reaction path following Carlos A. Gonzalez, H. Bernhard Schlegel · The Journal of Chemical Physics | 15 Feb 1989 | 6,170 |
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.