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Kinetic isotope effects and how to describe them.
Karandashev K, Xu ZH, Meuwly M, Vaníček J, Richardson JO. Karandashev K, et al. Among authors: vanicek j. Struct Dyn. 2017 Dec 13;4(6):061501. doi: 10.1063/1.4996339. eCollection 2017 Nov. Struct Dyn. 2017. PMID: 29282447 Free PMC article. Review.
Nonadiabatic effects in electronic and nuclear dynamics.
Bircher MP, Liberatore E, Browning NJ, Brickel S, Hofmann C, Patoz A, Unke OT, Zimmermann T, Chergui M, Hamm P, Keller U, Meuwly M, Woerner HJ, Vaníček J, Rothlisberger U. Bircher MP, et al. Among authors: vanicek j. Struct Dyn. 2018 Jan 9;4(6):061510. doi: 10.1063/1.4996816. eCollection 2017 Nov. Struct Dyn. 2018. PMID: 29376108 Free PMC article. Review.
Accelerating equilibrium isotope effect calculations. II. Stochastic implementation of direct estimators.
Karandashev K, Vaníček J. Karandashev K, et al. Among authors: vanicek j. J Chem Phys. 2019 Oct 7;151(13):134116. doi: 10.1063/1.5124995. J Chem Phys. 2019. PMID: 31594323
Whereas the discretization errors can be reduced by high-order factorization of the path integral and statistical errors by using centroid virial estimators, two recent papers proposed alternative ways to completely remove the thermodynamic integration errors: Cheng and Ceriotti …
Whereas the discretization errors can be reduced by high-order factorization of the path integral and statistical errors by using centroid v …
135 results