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Quantum dynamics using path integral coarse-graining.
Musil F, Zaporozhets I, Noé F, Clementi C, Kapil V. Musil F, et al. Among authors: kapil v. J Chem Phys. 2022 Nov 14;157(18):181102. doi: 10.1063/5.0120386. J Chem Phys. 2022. PMID: 36379765
Barely porous organic cages for hydrogen isotope separation.
Liu M, Zhang L, Little MA, Kapil V, Ceriotti M, Yang S, Ding L, Holden DL, Balderas-Xicohténcatl R, He D, Clowes R, Chong SY, Schütz G, Chen L, Hirscher M, Cooper AI. Liu M, et al. Among authors: kapil v. Science. 2019 Nov 1;366(6465):613-620. doi: 10.1126/science.aax7427. Science. 2019. PMID: 31672893
High order path integrals made easy.
Kapil V, Behler J, Ceriotti M. Kapil V, et al. J Chem Phys. 2016 Dec 21;145(23):234103. doi: 10.1063/1.4971438. J Chem Phys. 2016. PMID: 28010075
Uncertainty estimation for molecular dynamics and sampling.
Imbalzano G, Zhuang Y, Kapil V, Rossi K, Engel EA, Grasselli F, Ceriotti M. Imbalzano G, et al. Among authors: kapil v. J Chem Phys. 2021 Feb 21;154(7):074102. doi: 10.1063/5.0036522. J Chem Phys. 2021. PMID: 33607885
131 results