Field · Chemistry
Most cited papers in Chemistry
What are the most cited papers in Chemistry?
The most cited paper in 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 "Electric Field Effect in Atomically Thin Carbon Films" (66,991).
Showing 50 of 99 papers. Every paper with more than 10,120 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 | Electric Field Effect in Atomically Thin Carbon Films Kostya S. Novoselov, Andre K. Geim, С. В. Морозов et al. · Science | 21 Oct 2004 | 66,991 |
| 4 | 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 |
| 5 | Multiwfn: A multifunctional wavefunction analyzer Tian Lu, Feiwu Chen · Journal of Computational Chemistry | 8 Dec 2011 | 45,639 |
| 6 | Crystal structure refinement with SHELXL George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry | 30 Dec 2014 | 43,688 |
| 7 | Helical microtubules of graphitic carbon Sumio Iijima · Nature | Nov 1991 | 43,125 |
| 8 | Electrochemical Photolysis of Water at a Semiconductor Electrode Akira Fujishima, Kenichi Honda · Nature | Jul 1972 | 34,145 |
| 9 | Detection of specific sequences among DNA fragments separated by gel electrophoresis E.M. Southern · Journal of Molecular Biology | Nov 1975 | 32,849 |
| 10 | 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 |
| 11 | 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 |
| 12 | Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction Stefan Grimme · Journal of Computational Chemistry | 5 Sep 2006 | 31,395 |
| 13 | 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 |
| 14 | 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 |
| 15 | SHELXT – Integrated space-group and crystal-structure determination George M. Sheldrick · Acta Crystallographica Section A Foundations and Advances | 23 Dec 2014 | 29,598 |
| 16 | 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 |
| 17 | Antioxidant activity applying an improved ABTS radical cation decolorization assay Roberta Re, Nicoletta Pellegrini, Anna R. Proteggente et al. · Free Radical Biology and Medicine | May 1999 | 26,207 |
| 18 | Use of a free radical method to evaluate antioxidant activity Wendy Brand-Williams, Marie‐Elisabeth Cuvelier, Claudette Berset · LWT | 1995 | 25,846 |
| 19 | Colorimetry of Total Phenolics with Phosphomolybdic-Phosphotungstic Acid Reagents Vernon L. Singleton, Joseph A. Rossi · American Journal of Enology and Viticulture | 1965 | 24,756 |
| 20 | The empirical mode decomposition and the Hilbert spectrum for nonlinear and non-stationary time series analysis Norden Eh Huang, Zhengwei Shen, Steven Long et al. · Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences | 8 Mar 1998 | 23,779 |
| 21 | Introduction to Solid State Physics CHARLES KITTEL, Heng Fan · American Journal of Physics | May 1957 | 22,408 |
| 22 | Isolation of biologically active ribonucleic acid from sources enriched in ribonuclease John M. Chirgwin, Alan Przybyla, Raymond J. MacDonald et al. · Biochemistry | Nov 1979 | 22,217 |
| 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 | 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 |
| 25 | Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report) Matthias Thommes, Katsumi Kaneko, Alexander V. Neimark et al. · Pure and Applied Chemistry | 2 Jul 2015 | 20,886 |
| 26 | 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 |
| 27 | 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 |
| 28 | Hierarchical Grouping to Optimize an Objective Function Joe H. Ward · Journal of the American Statistical Association | Mar 1963 | 19,692 |
| 29 | High resolution two-dimensional electrophoresis of proteins. Patrick H. O’Farrell · Journal of Biological Chemistry | May 1975 | 19,391 |
| 30 | DISC ELECTROPHORESIS – II METHOD AND APPLICATION TO HUMAN SERUM PROTEINS* Baruch J. Davis · Annals of the New York Academy of Sciences | Dec 1964 | 18,971 |
| 31 | Glutathione S-Transferases William H. Habig, Michael J Pabst, William B. Jakoby · Journal of Biological Chemistry | Nov 1974 | 18,239 |
| 32 | SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules Antoine Daina, Olivier Alain Michielin, Vincent Zoete · Scientific Reports | 3 Mar 2017 | 18,169 |
| 33 | Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1 Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews | Mar 2001 | 18,154 |
| 34 | 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 |
| 35 | 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 |
| 36 | Pseudo-second order model for sorption processes Yuh‐Shan Ho, Gordon McKay · Process Biochemistry | Jul 1999 | 17,540 |
| 37 | The Chemistry and Applications of Metal-Organic Frameworks Hiroyasu Furukawa, Kyle E. Cordova, Michael O'Keeffe et al. · Science | 29 Aug 2013 | 17,052 |
| 38 | Quantum Mechanical Continuum Solvation Models Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi · Chemical Reviews | 26 Jul 2005 | 16,860 |
| 39 | A new mixing of Hartree–Fock and local density-functional theories Axel D. Becke · The Journal of Chemical Physics | 15 Jan 1993 | 16,664 |
| 40 | Tissue-based map of the human proteome Mathias Uhlén et al. · Science | 22 Jan 2015 | 16,343 |
| 41 | Ordered mesoporous molecular sieves synthesized by a liquid-crystal template mechanism Charles T. Kresge, Michael E. Leonowicz, Wiesław J. Roth et al. · Nature | Oct 1992 | 16,257 |
| 42 | GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation | 2 Feb 2008 | 16,214 |
| 43 | C60: Buckminsterfullerene Harold Walter Kroto, J. R. Heath, Sean C. O’Brien et al. · Nature | Nov 1985 | 16,047 |
| 44 | 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 |
| 45 | MaxQuant enables high peptide identification rates, individualized p.p.b.-range mass accuracies and proteome-wide protein quantification Jürgen Cox, Matthias Mann · Nature Biotechnology | 23 Nov 2008 | 15,998 |
| 46 | Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features Wolfgang Kabsch, Christian Sander · Biopolymers | Dec 1983 | 15,893 |
| 47 | Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination Axel T. Brünger, Paul D. Adams, G. Marius Clore et al. · Acta Crystallographica Section D Biological Crystallography | Sep 1998 | 15,809 |
| 48 | 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 |
| 49 | TBtools: An Integrative Toolkit Developed for Interactive Analyses of Big Biological Data Chengjie Chen, Hao Chen, Yi Zhang et al. · Molecular Plant | 23 Jun 2020 | 15,674 |
| 50 | 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 |
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.