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2005 136
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2012 598
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10,806 results

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Page 1
Mutual Correlation.
Evangelista FA. Evangelista FA. J Chem Theory Comput. 2025 Aug 12;21(15):7471-7484. doi: 10.1021/acs.jctc.5c00766. Epub 2025 Jul 29. J Chem Theory Comput. 2025. PMID: 40730188 Free PMC article.
TS2CG as a Membrane Builder.
Schuhmann F, Stevens JA, Rahmani N, Lindahl I, Brown CM, Brasnett C, Anastasiou D, Vidal AB, Geiger B, Marrink SJ, Pezeshkian W. Schuhmann F, et al. J Chem Theory Comput. 2025 Sep 23;21(18):9136-9146. doi: 10.1021/acs.jctc.5c00833. Epub 2025 Sep 2. J Chem Theory Comput. 2025. PMID: 40892257 Free PMC article.
Effective Oxidation State Analysis for Solids.
Comas-Vilà G, Pujal L, Otero-de-la-Roza A, Tiana D, Contreras-Garcia J, Salvador P. Comas-Vilà G, et al. J Chem Theory Comput. 2025 Jul 22;21(14):7075-7086. doi: 10.1021/acs.jctc.5c00482. Epub 2025 Jul 3. J Chem Theory Comput. 2025. PMID: 40605500 Free PMC article.
Statistical Mechanical Theory of Liquid Water.
Verma L, Dill KA. Verma L, et al. J Chem Theory Comput. 2025 Aug 26;21(16):7755-7764. doi: 10.1021/acs.jctc.5c00949. Epub 2025 Aug 6. J Chem Theory Comput. 2025. PMID: 40767582
Advances in Quantum Defect Embedding Theory.
Chen S, Yu VW, Jin Y, Govoni M, Galli G. Chen S, et al. J Chem Theory Comput. 2025 Aug 26;21(16):7797-7812. doi: 10.1021/acs.jctc.5c00559. Epub 2025 Aug 13. J Chem Theory Comput. 2025. PMID: 40802497
Energy Landscapes of Model Knotted Polymers.
Hao T, Ge Y, Miller MA, L N Francesco A, Wales DJ. Hao T, et al. J Chem Theory Comput. 2025 Aug 26;21(16):8168-8181. doi: 10.1021/acs.jctc.5c01005. Epub 2025 Aug 14. J Chem Theory Comput. 2025. PMID: 40810733 Free PMC article.
Replica Exchange Nested Sampling.
Unglert N, Pártay LB, Madsen GKH. Unglert N, et al. J Chem Theory Comput. 2025 Aug 12;21(15):7304-7319. doi: 10.1021/acs.jctc.5c00588. Epub 2025 Jul 24. J Chem Theory Comput. 2025. PMID: 40707037 Free PMC article.
Martini 3 Limitations in Phospholipid Flip-Flop.
Kroutil O, Bartoš L, Kabelka I, Vácha R. Kroutil O, et al. J Chem Theory Comput. 2025 Oct 14;21(19):9227-9233. doi: 10.1021/acs.jctc.5c00994. Epub 2025 Sep 25. J Chem Theory Comput. 2025. PMID: 40994263 Free PMC article.
10,806 results
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