Subfield · Computational Theory and Mathematics
Most cited papers in Computational Theory and Mathematics
What are the most cited papers in Computational Theory and Mathematics?
The most cited paper in Computational Theory and Mathematics is "A short history of SHELX" (George M. Sheldrick, 2007), with 87,903 citations. Next come "A fast and elitist multiobjective genetic algorithm: NSGA-II" (49,664) and "Optimization by Simulated Annealing" (45,251).
Showing 50 of 99 papers. Every paper with more than 5,755 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | A short history of SHELX George M. Sheldrick · Acta Crystallographica Section A Foundations of Crystallography | 21 Dec 2007 | 87,903 |
| 2 | A fast and elitist multiobjective genetic algorithm: NSGA-II Kalyanmoy Deb, Amrit Pratap, Sakshi Agarwal et al. · IEEE Transactions on Evolutionary Computation | Apr 2002 | 49,664 |
| 3 | Optimization by Simulated Annealing Scott Kirkpatrick, C. D. Gelatt, Mario P. Vecchi · Science | 13 May 1983 | 45,251 |
| 4 | 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 |
| 5 | A new and rapid colorimetric determination of acetylcholinesterase activity George L. Ellman, K. Diane Courtney, Valentino Andres et al. · Biochemical Pharmacology | Jul 1961 | 27,264 |
| 6 | AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry | 27 Apr 2009 | 25,864 |
| 7 | Grey Wolf Optimizer Seyedali Mirjalili, Seyed Mohammad Mirjalili, Seyed Mohammad Mirjalili et al. · Advances in Engineering Software | 21 Jan 2014 | 19,320 |
| 8 | Array programming with NumPy Cr Harris et al. · RePEc: Research Papers in Economics | 17 Sep 2020 | 18,804 |
| 9 | 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 |
| 10 | LINCS: A linear constraint solver for molecular simulations Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry | Sep 1997 | 17,504 |
| 11 | Nearest neighbor pattern classification Thomas M. Cover, Peter E. Hart · IEEE Transactions on Information Theory | 1967 | 16,834 |
| 12 | Bagging predictors Leo Breiman · Machine Learning | Aug 1996 | 16,492 |
| 13 | Mining association rules between sets of items in large databases Rakesh Agrawal, Tomasz Imieliński, Arun N. Swami | Jun 1993 | 14,855 |
| 14 | An Index of Factorial Simplicity Henry F. Kaiser · Psychometrika | Mar 1974 | 14,788 |
| 15 | The Whale Optimization Algorithm Seyedali Mirjalili, Andrew W. Lewis · Advances in Engineering Software | 26 Feb 2016 | 14,627 |
| 16 | New directions in cryptography Whitfield Diffie, Martin E. Hellman · IEEE Transactions on Information Theory | Nov 1976 | 14,610 |
| 17 | Finding and evaluating community structure in networks Michelle Gayle Newman, Michelle Girvan · Physical Review E | 26 Feb 2004 | 14,307 |
| 18 | Overview of the CCP 4 suite and current developments Martyn Winn, Charles C. Ballard, Kevin D. Cowtan et al. · Acta Crystallographica Section D Biological Crystallography | 17 Mar 2011 | 12,694 |
| 19 | Rough sets Zdzis aw Pawlak · International Journal of Parallel Programming | Oct 1982 | 12,304 |
| 20 | Principal component analysis Svante Wold, Kim H. Esbensen, Paul L. M. Geladi · Chemometrics and Intelligent Laboratory Systems | Aug 1987 | 11,762 |
| 21 | Gephi: An Open Source Software for Exploring and Manipulating Networks Mathieu Bastian, Sébastien Heymann, Mathieu Jacomy · Proceedings of the International AAAI Conference on Web and Social Media | 19 Mar 2009 | 11,573 |
| 22 | Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews | 1997 | 11,492 |
| 23 | 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 |
| 24 | Reducibility among Combinatorial Problems Richard M. Karp | 1972 | 11,108 |
| 25 | Correlation Coefficients: Appropriate Use and Interpretation Patrick R. Schober, Christa Boer, Lothar Andreas Schwarte · Anesthesia & Analgesia | 25 Feb 2018 | 11,012 |
| 26 | In silico prediction of protein-protein interactions in human macrophages Oussema Souiai, Fatma Zahra Guerfali, Slimane Ben Miled et al. · BMC Research Notes | 2014 | 10,946 |
| 27 | Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function Garrett M. Morris, David S. Goodsell, Robert S. Halliday et al. · Journal of Computational Chemistry | 15 Nov 1998 | 10,945 |
| 28 | Quantum cryptography based on Bell’s theorem ARTUR K. EKERT · Physical Review Letters | 5 Aug 1991 | 10,906 |
| 29 | Petri nets: Properties, analysis and applications Tadao Murata · Proceedings of the IEEE | Apr 1989 | 10,641 |
| 30 | Inference of Macromolecular Assemblies from Crystalline State Evgeny Krissinel, Kim Henrick · Journal of Molecular Biology | 15 May 2007 | 10,600 |
| 31 | Dynamical Theory of Crystal Lattices Max Born, Kun Huang, Melvin D. Lax · American Journal of Physics | Oct 1955 | 10,595 |
| 32 | A Set of Measures of Centrality Based on Betweenness Linton C. Freeman · Sociometry | Mar 1977 | 10,473 |
| 33 | 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 |
| 34 | A modified particle swarm optimizer Yibing Shi, R.C. Eberhart | 27 Nov 2002 | 10,246 |
| 35 | Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy Richard A. Friesner, Jay L. Banks, Robert B. Murphy et al. · Journal of Medicinal Chemistry | 27 Feb 2004 | 10,177 |
| 36 | I.—COMPUTING MACHINERY AND INTELLIGENCE Alan Mathison Turing · Mind | Oct 1950 | 10,076 |
| 37 | MOEA/D: A Multiobjective Evolutionary Algorithm Based on Decomposition Qingfu Zhang, Hui Li · IEEE Transactions on Evolutionary Computation | 29 Nov 2007 | 10,000 |
| 38 | The STRING database in 2023: protein–protein association networks and functional enrichment analyses for any sequenced genome of interest Damian Szklarczyk, Rebecca L. Kirsch, Mikaela Koutrouli et al. · Nucleic Acids Research | 19 Oct 2022 | 9,763 |
| 39 | On the implementation of an interior-point filter line-search algorithm for large-scale nonlinear programming Andreas Wächter, Lorenz T. Biegler · Mathematical Programming | 28 Apr 2005 | 9,722 |
| 40 | The particle swarm - explosion, stability, and convergence in a multidimensional complex space Maurice Clerc, James C. Kennedy · IEEE Transactions on Evolutionary Computation | 2002 | 9,039 |
| 41 | DrugBank 5.0: a major update to the DrugBank database for 2018 David Scott Wishart et al. · Nucleic Acids Research | 4 Nov 2017 | 9,014 |
| 42 | Graph-Based Algorithms for Boolean Function Manipulation Bryant · IEEE Transactions on Computers | Aug 1986 | 8,956 |
| 43 | A fast quantum mechanical algorithm for database search Lov K. Grover | 1996 | 8,851 |
| 44 | Multiobjective evolutionary algorithms: a comparative case study and the strength Pareto approach Eckart Zitzler, Lothar Thiele · IEEE Transactions on Evolutionary Computation | 1999 | 8,815 |
| 45 | On the limited memory BFGS method for large scale optimization Dong C. Liu, Jorge Nocedal · Mathematical Programming | Aug 1989 | 8,813 |
| 46 | LIGAND: A versatile computerized approach for characterization of ligand-binding systems Peter J. Munson, David Rodbard · Analytical Biochemistry | Sep 1980 | 8,497 |
| 47 | Optuna Takuya Akiba, Shotaro Sano, Toshihiko Yanase et al. | 25 Jul 2019 | 8,344 |
| 48 | 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 |
| 49 | Network Flows: Theory, Algorithms, and Applications. David Keith Smith, Ravindra K. Ahuja, Thomas L. Magnanti et al. · Journal of the Operational Research Society | Nov 1994 | 8,169 |
| 50 | Fuzzy sets as a basis for a theory of possibility Lotfi A. Zadeh · Fuzzy Sets and Systems | 1978 | 8,108 |
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.