Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis-Reference-Cited by-同舟云学术

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

Published:2022 Issue:1 Volume:12 Page:12-37
ISSN:2044-4753
Container-title:Catalysis Science & Technology
language:en
Short-container-title:Catal. Sci. Technol.

Author:

Piccini GiovanniMaria¹²^ORCID,Lee Mal-Soon¹,Yuk Simuck F.¹³^ORCID,Zhang Difan¹,Collinge Greg¹^ORCID,Kollias Loukas¹^ORCID,Nguyen Manh-Thuong¹,Glezakou Vassiliki-Alexandra¹,Rousseau Roger¹^ORCID

Affiliation:

1. Basic & Applied Molecular Foundations, Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA 99352, USA

2. Istituto Eulero, Università della Svizzera italiana, Via Giuseppe Buffi 13, Lugano, Ticino, Switzerland

3. Department of Chemistry and Life Science, United States Military Academy, West Point, NY 10996, USA

Abstract

Enhanced sampling ab initio simulations enable to study chemical phenomena in catalytic systems including thermal effects & anharmonicity, & collective dynamics describing enthalpic & entropic contributions, which can significantly impact on reaction free energy landscapes.

Funder

U.S. Department of Energy

Office of Science

Basic Energy Sciences

Office of Energy Efficiency and Renewable Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CY/D1CY01329G

Reference216 articles.