Most cited papers in Crystallography and molecular interactions
What are the most cited papers in Crystallography and molecular interactions?
The most cited paper in Crystallography and molecular interactions is "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., 2010), with 59,482 citations. Next come "Multiwfn: A multifunctional wavefunction analyzer" (45,639) and "Crystal structure refinement with SHELXL" (43,688).
Showing 50 of 100 papers. Every paper with more than 1,931 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | 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 |
| 2 | Multiwfn: A multifunctional wavefunction analyzer Tian Lu, Feiwu Chen · Journal of Computational Chemistry | 8 Dec 2011 | 45,639 |
| 3 | Crystal structure refinement with SHELXL George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry | 30 Dec 2014 | 43,688 |
| 4 | 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 |
| 5 | Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction Stefan Grimme · Journal of Computational Chemistry | 5 Sep 2006 | 31,395 |
| 6 | 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 |
| 7 | 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 |
| 8 | 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 |
| 9 | A new mixing of Hartree–Fock and local density-functional theories Axel D. Becke · The Journal of Chemical Physics | 15 Jan 1993 | 16,664 |
| 10 | 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 |
| 11 | 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 |
| 12 | Structure validation in chemical crystallography Anthony L. Spek · Acta Crystallographica Section D Biological Crystallography | 19 Jan 2009 | 15,462 |
| 13 | 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 |
| 14 | Single-crystal structure validation with the program PLATON Anthony L. Spek · Journal of Applied Crystallography | 21 Jan 2003 | 14,093 |
| 15 | WinGX and ORTEP for Windows : an update Louis J. Farrugia · Journal of Applied Crystallography | 13 Jul 2012 | 11,995 |
| 16 | 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 |
| 17 | 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 |
| 18 | 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 |
| 19 | Natural population analysis Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics | 15 Jul 1985 | 9,984 |
| 20 | Revealing Noncovalent Interactions Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez et al. · Journal of the American Chemical Society | 15 Apr 2010 | 9,624 |
| 21 | 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 |
| 22 | 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 |
| 23 | Hirshfeld surface analysis Mark A. Spackman, Dylan Jayatilaka · CrystEngComm | 21 Nov 2008 | 8,008 |
| 24 | 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 |
| 25 | Bonded-atom fragments for describing molecular charge densities F. L. Hirshfeld · Theoretical Chemistry Accounts | 1977 | 7,033 |
| 26 | Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry | 1996 | 6,735 |
| 27 | From Molecules to Crystal Engineering: Supramolecular Isomerism and Polymorphism in Network Solids Brian Moulton, Michael John Zaworotko · Chemical Reviews | 12 May 2001 | 6,396 |
| 28 | The Hydrogen Bond in the Solid State Thomas Steiner · Angewandte Chemie International Edition | 2 Jan 2002 | 6,246 |
| 29 | Conceptual Density Functional Theory Paul Geerlings, Frank De Proft, Wilfried Langenaeker · Chemical Reviews | 17 Apr 2003 | 5,304 |
| 30 | A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Yan Zhao, Donald G. Truhlar · The Journal of Chemical Physics | 15 Nov 2006 | 5,258 |
| 31 | Accurate description of van der Waals complexes by density functional theory including empirical corrections Stefan Grimme · Journal of Computational Chemistry | 10 Jun 2004 | 5,238 |
| 32 | CrystalExplorer : a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon et al. · Journal of Applied Crystallography | 27 Apr 2021 | 5,061 |
| 33 | Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis Gautam Radhakrishna Desiraju · Angewandte Chemie International Edition in English | 17 Nov 1995 | 4,858 |
| 34 | Hydrogen Storage in Microporous Metal-Organic Frameworks Nathaniel L. Rosi, Juergen Eckert, Mohamed Eddaoudi et al. · Science | 15 May 2003 | 4,858 |
| 35 | Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis Curt M. Breneman, Kenneth B. Wiberg · Journal of Computational Chemistry | Apr 1990 | 4,853 |
| 36 | Two-dimensional detector software: From real detector to idealised image or two-theta scan A. P. Hammersley, Sigfrid Svensson, Michael Hanfland et al. · High Pressure Research | 1996 | 4,696 |
| 37 | An Extended Hückel Theory. I. Hydrocarbons Roald Hoffmann · The Journal of Chemical Physics | 15 Sep 1963 | 4,626 |
| 38 | GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions Christoph Bannwarth, Sebastian Ehlert, Stefan Grimme · Journal of Chemical Theory and Computation | 11 Feb 2019 | 4,609 |
| 39 | Verification of protein structures: Patterns of nonbonded atomic interactions Christos Colovos, Todd O. Yeates · Protein Science | Sep 1993 | 4,571 |
| 40 | Hydrogen storage in metal–organic frameworks Leslie J. Murray, Mircea Dincă, Jeffrey R. Long · Chemical Society Reviews | 2009 | 4,540 |
| 41 | A critical account on π–π stacking in metal complexes with aromatic nitrogen-containing ligands † Christoph Janiak · Journal of the Chemical Society Dalton Transactions | 2000 | 4,505 |
| 42 | Classification of chemical bonds based on topological analysis of electron localization functions Bernard Silvi, Andreas Savin · Nature | Oct 1994 | 4,397 |
| 43 | Interpenetrating Nets: Ordered, Periodic Entanglement Stuart R. Batten, Richard Robson · Angewandte Chemie International Edition | 19 Jun 1998 | 4,336 |
| 44 | SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions Lukáš Palatinus, G. Chapuis · Journal of Applied Crystallography | 13 Jul 2007 | 4,290 |
| 45 | Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges Johann Gasteiger, Mario Marsili · Tetrahedron | 1980 | 4,169 |
| 46 | Fingerprinting intermolecular interactions in molecular crystals Mark A. Spackman, Joshua J. McKinnon · CrystEngComm | 2002 | 4,108 |
| 47 | The Halogen Bond Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani et al. · Chemical Reviews | 26 Jan 2016 | 4,029 |
| 48 | How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? Junmei Wang, Piotr Cieplak, Peter A. Kollman · Journal of Computational Chemistry | 2000 | 3,994 |
| 49 | PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors Anthony L. Spek · Acta Crystallographica Section C Structural Chemistry | 30 Dec 2014 | 3,832 |
| 50 | Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions Yan Zhao, Nathan E. Schultz, Donald G. Truhlar · Journal of Chemical Theory and Computation | 4 Feb 2006 | 3,781 |
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.