Most cited papers in Machine Learning in Materials Science
What are the most cited papers in Machine Learning in Materials Science?
The most cited paper in Machine Learning in Materials Science is "UCSF Chimera—A visualization system for exploratory research and analysis" (Eric F. Pettersen, Thomas D. Goddard, Conrad C. Huang et al., 2004), with 48,801 citations. Next come "AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading" (38,730) and "Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen" (32,090).
Showing 50 of 100 papers. Every paper with more than 2,257 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | UCSF Chimera—A visualization system for exploratory research and analysis Eric F. Pettersen, Thomas D. Goddard, Conrad C. Huang et al. · Journal of Computational Chemistry | Jul 2004 | 48,801 |
| 2 | AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry | 4 Jun 2009 | 38,730 |
| 3 | 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 |
| 4 | 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 |
| 5 | VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Koichi Momma, Fujio Izumi · Journal of Applied Crystallography | 28 Oct 2011 | 26,132 |
| 6 | Array programming with NumPy Charles R. Harris et al. · Nature | 16 Sep 2020 | 23,885 |
| 7 | The Chemistry and Applications of Metal-Organic Frameworks Hiroyasu Furukawa, Kyle E. Cordova, Michael O'Keeffe et al. · Science | 29 Aug 2013 | 17,052 |
| 8 | Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Alexander Stukowski · Modelling and Simulation in Materials Science and Engineering | 15 Dec 2009 | 16,794 |
| 9 | 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 |
| 10 | Atomically Thin MoS 2 : A New Direct-Gap Semiconductor Kin Fai Mak, Changgu Lee, James Hone et al. · Physical Review Letters | 24 Sep 2010 | 15,416 |
| 11 | LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Aidan P. Thompson, Hasan Metin Aktulga, Richard A. Berger et al. · Computer Physics Communications | 22 Sep 2021 | 12,569 |
| 12 | Combining theory and experiment in electrocatalysis: Insights into materials design Zhi Wei Seh, Jakob Kibsgaard, Colin F. Dickens et al. · Science | 12 Jan 2017 | 12,130 |
| 13 | Open Babel: An open chemical toolbox Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics | 7 Oct 2011 | 11,469 |
| 14 | Avogadro: an advanced semantic chemical editor, visualization, and analysis platform Marcus D. Hanwell, Donald Ephraim Curtis, David C. Lonie et al. · Journal of Cheminformatics | 13 Aug 2012 | 10,759 |
| 15 | 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 |
| 16 | Revealing Noncovalent Interactions Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez et al. · Journal of the American Chemical Society | 15 Apr 2010 | 9,624 |
| 17 | Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter | 15 Mar 1999 | 8,382 |
| 18 | Advanced capabilities for materials modelling with Q uantum ESPRESSO P Giannozzi et al. · Journal of Physics Condensed Matter | 27 Sep 2017 | 7,842 |
| 19 | GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Sander Pronk, Szilárd Páll, Roland Schulz et al. · Bioinformatics | 13 Feb 2013 | 7,730 |
| 20 | A grid-based Bader analysis algorithm without lattice bias Wenjie Tang, Edward Sanville, Graeme Henkelman · Journal of Physics Condensed Matter | 30 Jan 2009 | 7,692 |
| 21 | AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings Jérôme Eberhardt, Diogo Santos‐Martins, Andreas Frank Tillack et al. · Journal of Chemical Information and Modeling | 19 Jul 2021 | 7,454 |
| 22 | Density Functionals with Broad Applicability in Chemistry Yan Zhao, Donald G. Truhlar · Accounts of Chemical Research | 11 Jan 2008 | 7,161 |
| 23 | VESTA: a three-dimensional visualization system for electronic and structural analysis Koichi Momma, Fujio Izumi · Journal of Applied Crystallography | 13 May 2008 | 6,880 |
| 24 | GSAS-II : the genesis of a modern open-source all purpose crystallography software package Brian H. Toby, ROBERT B. VON DREELE · Journal of Applied Crystallography | 13 Mar 2013 | 6,218 |
| 25 | 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 |
| 26 | Electrocatalyst approaches and challenges for automotive fuel cells Mark K. Debe · Nature | Jun 2012 | 5,898 |
| 27 | Towards automated crystallographic structure refinement with phenix.refine Pavel V. Afonine, Ralf W. Grosse‐Kunstleve, Nathaniel Echols et al. · Acta Crystallographica Section D Biological Crystallography | 15 Mar 2012 | 5,838 |
| 28 | Automatic atom type and bond type perception in molecular mechanical calculations Junmei Wang, Wei Wang, Peter A. Kollman et al. · Journal of Molecular Graphics and Modelling | 4 Feb 2006 | 5,755 |
| 29 | pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures Douglas E. V. Pires, Tom L. Blundell, David Benjamin Ascher · Journal of Medicinal Chemistry | 10 Apr 2015 | 5,730 |
| 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 | Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Jörg Behler, Michele Parrinello · Physical Review Letters | 2 Apr 2007 | 5,152 |
| 32 | Machine learning for molecular and materials science Keith T. Butler, Daniel W. Davies, Hugh Cartwright et al. · Nature | Jul 2018 | 5,033 |
| 33 | Software update: The ORCA program system—Version 5.0 Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science | 7 Mar 2022 | 4,944 |
| 34 | Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases Joost VandeVondele, Jürg Hutter · The Journal of Chemical Physics | 18 Sep 2007 | 4,791 |
| 35 | The atomic simulation environment—a Python library for working with atoms Ask Hjorth Larsen et al. · Journal of Physics Condensed Matter | 21 Mar 2017 | 4,765 |
| 36 | Van der Waals density functionals applied to solids Jiří Klimeš, David R. Bowler, Angelos Michaelides · Physical Review B | 25 May 2011 | 4,655 |
| 37 | Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Shyue Ping Ong, William D. Richards, Anubhav Jain et al. · Computational Materials Science | 8 Dec 2012 | 4,525 |
| 38 | Interpenetrating Nets: Ordered, Periodic Entanglement Stuart R. Batten, Richard Robson · Angewandte Chemie International Edition | 19 Jun 1998 | 4,336 |
| 39 | Improved grid‐based algorithm for Bader charge allocation Edward Sanville, Steven David Kenny, Roger Smith et al. · Journal of Computational Chemistry | 19 Jan 2007 | 4,334 |
| 40 | From Bulk to Monolayer MoS 2 : Evolution of Raman Scattering Hong Li, Qing Zhang, Chin Chong Yap et al. · Advanced Functional Materials | 31 Jan 2012 | 4,257 |
| 41 | Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals Warren J. Hehre, R. F. Stewart, John Anthony Pople · The Journal of Chemical Physics | 15 Sep 1969 | 4,222 |
| 42 | Towards the computational design of solid catalysts Jens K. Nørskov, Thomas Bligaard, Jan Rossmeisl et al. · Nature Chemistry | 19 Mar 2009 | 4,197 |
| 43 | Protein complex prediction with AlphaFold-Multimer Richard Evans et al. · bioRxiv (Cold Spring Harbor Laboratory) | 4 Oct 2021 | 4,196 |
| 44 | Metal–Organic Frameworks (MOFs) Hong-Cai “Joe” Zhou, Susumu Kitagawa · Chemical Society Reviews | 10 Jul 2014 | 4,135 |
| 45 | Computational high-throughput screening of electrocatalytic materials for hydrogen evolution Jeff Greeley, Thomas Francisco Jaramillo, Jacob Bonde et al. · Nature Materials | 15 Oct 2006 | 4,126 |
| 46 | NCIPLOT: A Program for Plotting Noncovalent Interaction Regions Julia Contreras‐García, Erin R. Johnson, Shahar Keinan et al. · Journal of Chemical Theory and Computation | 25 Jan 2011 | 4,124 |
| 47 | Recent Advances in Electrocatalysts for Oxygen Reduction Reaction Minhua Shao, Qiaowan Chang, Jean‐Pol Dodelet et al. · Chemical Reviews | 17 Feb 2016 | 3,918 |
| 48 | Block Copolymer Thermodynamics: Theory and Experiment Frank S. Bates, Glenn H. Fredrickson · Annual Review of Physical Chemistry | Oct 1990 | 3,877 |
| 49 | PLUMED 2: New feathers for an old bird Gareth A. Tribello, Massimiliano Bonomi, Davide Branduardi et al. · Computer Physics Communications | 29 Sep 2013 | 3,834 |
| 50 | Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery Xuan-Yu Meng, Hong‐Xing Zhang, Mihaly Mezei et al. · Current Computer - Aided Drug Design | Jun 2011 | 3,759 |
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.