Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials-Reference-Cited by-同舟云学术

Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials

Published:2018-05-09 Issue:6 Volume:14 Page:3262-3271
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bistafa Carlos¹,Kitamura Yukichi¹,Martins-Costa Marilia T. C.²,Nagaoka Masataka¹³⁴^ORCID,Ruiz-López Manuel F.²⁵^ORCID

Affiliation:

1. Department of Complex Systems Science, Graduate School of Informatics, Nagoya University, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648601, Japan

2. Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, Faculté des Sciences et Technologies, Université de Lorraine, CNRS, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex,France

3. ESICB, Kyoto University, Kyodai Katsura, Nishikyo-ku, Kyoto 6158520, Japan

4. Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Honmachi, Kawaguchi 3320012, Japan

5. Future Value Creation Research Center, Graduate School of Informatics, Nagoya University, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648601, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Nagoya University

Core Research for Evolutional Science and Technology

Japan Society for the Promotion of Science

Centre National de la Recherche Scientifique

Future Value Creation Research Center, Nagoya University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00271

Reference74 articles.

1. Solvent effects on the mechanism and selectivities of asymmetric Diels-Alder reactions

2. Solvent effects on molecular geometries and isomerization processes: a study of push-pull ethylenes in solution

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5. The multipole moment expansion solvent continuum model: a brief review

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