Výsledky vyhledávání - "Y V, Suleimanov"

New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(

Autor: M, Menéndez, P G, Jambrina, A, Zanchet, E, Verdasco, Y V, Suleimanov, F J, Aoiz

Publikováno v: The journal of physical chemistry. A. 123(37)

In the past decade, ring polymer molecular dynamics (RPMD) has emerged as a very efficient method to determine thermal rate coefficients for a great variety of chemical reactions. This work presents the application of this methodology to study the O(

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::e33d624738bb31182e23e6964e08b9a4
https://pubmed.ncbi.nlm.nih.gov/31461272

Zobrazit plný text záznamu

Akademický článek

Machine learning‐assisted study of correlation between post‐transition‐state bifurcation and initial phase information at the ambimodal transition state.

Autor: Murakami, Tatsuhiro^1,2 (AUTHOR) murakamit@mail.saitama-u.ac.jp, Kikuma, Yuya¹ (AUTHOR), Ibuki, Shunichi¹ (AUTHOR), Matsumoto, Naoki¹ (AUTHOR), Ogino, Kanon¹ (AUTHOR), Hashimoto, Yu¹ (AUTHOR), Takayanagi, Toshiyuki¹ (AUTHOR)

Publikováno v: Journal of Physical Organic Chemistry. Nov2023, Vol. 36 Issue 11, p1-15. 15p.

Zobrazit plný text záznamu

Plný text ve formátu HTML

A ring polymer molecular dynamics study of the OH + H

Autor: J F, Castillo, Y V, Suleimanov

Publikováno v: Physical chemistry chemical physics : PCCP. 19(43)

In this work we have performed a ring polymer molecular dynamics (RPMD) study of the OH + H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::a9792d8f2cac4ab5e19570838cad5a51
https://pubmed.ncbi.nlm.nih.gov/29067371

Zobrazit plný text záznamu

Akademický článek

Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H2.

Autor: Novikov, Ivan S., Shapeev, Alexander V., Suleimanov, Yury V.

Publikováno v: Journal of Chemical Physics; 12/14/2019, Vol. 151 Issue 22, p1-10, 10p, 1 Color Photograph, 3 Charts, 4 Graphs

Zobrazit plný text záznamu

Akademický článek

Full-dimensional coupled-channel statistical approach to atom-triatom systems and applications to H/D + O 3 reaction.

Autor: Yang D; Department of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, New Mexico, USA., Guo H; Department of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, New Mexico, USA.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2024 Dec 15; Vol. 45 (32), pp. 2941-2948. Date of Electronic Publication: 2024 Sep 02.

Zobrazit plný text záznamu

Akademický článek

Elucidating Heavy-Atom-Tunneling Kinetics in the Cope Rearrangement of Semibullvalene.

Autor: Angiolari F; Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, 4 Place Jussieu, 75005, Paris, France., Mandelli G; Dipartimento di Chimica, Universitá degli Studi di Milano, 20133, Milano, Italy., Huppert S; Sorbonne Université, Institut de Nanosciences de Paris, UMR 7588 CNRS, 4 Place Jussieu, 75005, Paris, France., Aieta C; Dipartimento di Chimica, Universitá degli Studi di Milano, 20133, Milano, Italy., Spezia R; Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, 4 Place Jussieu, 75005, Paris, France.

Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Oct 28; Vol. 30 (60), pp. e202401000. Date of Electronic Publication: 2024 Oct 16.

Zobrazit plný text záznamu