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Year Number of Results
2005 136
2006 176
2007 217
2008 225
2009 348
2010 341
2011 448
2012 598
2013 568
2014 575
2015 617
2016 600
2017 607
2018 664
2019 648
2020 696
2021 664
2022 651
2023 563

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8,738 results

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Page 1
JCTC: In Pursuit of Excellence.
De Vivo M. De Vivo M. J Chem Theory Comput. 2023 Jan 17. doi: 10.1021/acs.jctc.2c01197. Online ahead of print. J Chem Theory Comput. 2023. PMID: 36649206 No abstract available.
TURBOMOLE: Today and Tomorrow.
Franzke YJ, Holzer C, Andersen JH, Begušić T, Bruder F, Coriani S, Della Sala F, Fabiano E, Fedotov DA, Fürst S, Gillhuber S, Grotjahn R, Kaupp M, Kehry M, Krstić M, Mack F, Majumdar S, Nguyen BD, Parker SM, Pauly F, Pausch A, Perlt E, Phun GS, Rajabi A, Rappoport D, Samal B, Schrader T, Sharma M, Tapavicza E, Treß RS, Voora V, Wodyński A, Yu JM, Zerulla B, Furche F, Hättig C, Sierka M, Tew DP, Weigend F. Franzke YJ, et al. J Chem Theory Comput. 2023 Jun 29. doi: 10.1021/acs.jctc.3c00347. Online ahead of print. J Chem Theory Comput. 2023. PMID: 37382508 Review.
Accurate Metal-Imidazole Interactions.
Li Z, Song LF, Sharma G, Koca Fındık B, Merz KM Jr. Li Z, et al. J Chem Theory Comput. 2022 Dec 30. doi: 10.1021/acs.jctc.2c01081. Online ahead of print. J Chem Theory Comput. 2022. PMID: 36584400
Predicting Biomolecular Binding Kinetics: A Review.
Wang J, Do HN, Koirala K, Miao Y. Wang J, et al. J Chem Theory Comput. 2023 Apr 25;19(8):2135-2148. doi: 10.1021/acs.jctc.2c01085. Epub 2023 Mar 29. J Chem Theory Comput. 2023. PMID: 36989090 Review.
Using Collocation to Solve the Schrödinger Equation.
Manzhos S, Ihara M, Carrington T. Manzhos S, et al. J Chem Theory Comput. 2023 Mar 28;19(6):1641-1656. doi: 10.1021/acs.jctc.2c01232. Epub 2023 Mar 8. J Chem Theory Comput. 2023. PMID: 36974479 Review.
Linearized Pair-Density Functional Theory.
Hennefarth MR, Hermes MR, Truhlar DG, Gagliardi L. Hennefarth MR, et al. J Chem Theory Comput. 2023 Jun 13;19(11):3172-3183. doi: 10.1021/acs.jctc.3c00207. Epub 2023 May 19. J Chem Theory Comput. 2023. PMID: 37207365
Machines on Genes through the Computational Microscope.
Sinha S, Pindi C, Ahsan M, Arantes PR, Palermo G. Sinha S, et al. J Chem Theory Comput. 2023 Apr 11;19(7):1945-1964. doi: 10.1021/acs.jctc.2c01313. Epub 2023 Mar 22. J Chem Theory Comput. 2023. PMID: 36947696 Free PMC article. Review.
NWChem: Recent and Ongoing Developments.
Mejia-Rodriguez D, Aprà E, Autschbach J, Bauman NP, Bylaska EJ, Govind N, Hammond JR, Kowalski K, Kunitsa A, Panyala A, Peng B, Rehr JJ, Song H, Tretiak S, Valiev M, Vila FD. Mejia-Rodriguez D, et al. J Chem Theory Comput. 2023 Jul 17. doi: 10.1021/acs.jctc.3c00421. Online ahead of print. J Chem Theory Comput. 2023. PMID: 37458314
Lifelong Machine Learning Potentials.
Eckhoff M, Reiher M. Eckhoff M, et al. J Chem Theory Comput. 2023 Jun 27;19(12):3509-3525. doi: 10.1021/acs.jctc.3c00279. Epub 2023 Jun 8. J Chem Theory Comput. 2023. PMID: 37288932 Free PMC article.
8,738 results