New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH4.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00522
Abstract: The accurate and efficient calculation of the rate coefficients of chemical reactions is a key issue in the research of chemical dynamics. In this work, by applying the dimension-free ultrastable Cayley propagator, the thermal rate… read more here.
Keywords: polymer molecular; molecular dynamics; ring polymer; rate ... See more keywords
Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands
Sign Up to like & getrecommendations! Published in 2023 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.3c00769
Abstract: Tropolone, a 15-atom cyclic molecule, has received much interest both experimentally and theoretically due to its H-transfer tunneling dynamics. An accurate theoretical description is challenging owing to the need to develop a high-level potential energy… read more here.
Keywords: using machine; ring polymer; tropolone; polymer instanton ... See more keywords
Ring Polymer Molecular Dynamics with Electronic Transitions.
Sign Up to like & getrecommendations! Published in 2023 at "Physical review letters"
DOI: 10.1103/physrevlett.130.166401
Abstract: Full quantum dynamics of molecules and materials is of fundamental importance, which requires a faithful description of simultaneous quantum motions of the electron and nuclei. A new scheme is developed for nonadiabatic simulations of coupled… read more here.
Keywords: quantum; dynamics electronic; polymer molecular; molecular dynamics ... See more keywords