Analyses of trajectory on-the-fly based on the global reaction route map-Reference-Cited by-同舟云学术

Analyses of trajectory on-the-fly based on the global reaction route map

Published:2018 Issue:3 Volume:20 Page:1364-1372
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tsutsumi Takuro¹²³⁴⁵,Harabuchi Yu¹²³⁴⁵,Ono Yuriko¹²³⁴⁵,Maeda Satoshi¹²³⁴⁵^ORCID,Taketsugu Tetsuya¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. Faculty of Science

3. Hokkaido University

4. Sapporo 060-0810

5. Japan

Abstract

A methodology to analyze a trajectory on-the-fly (TOF) based on a global reaction route map consisting of intrinsic reaction coordinate (IRC) pathways is proposed.

Funder

Japan Science and Technology Agency

Ministry of Education, Culture, Sports, Science and Technology

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP06528K

Reference35 articles.

1. Interfacing Electronic Structure Theory with Dynamics

2. A S N 2 Reaction That Avoids Its Deep Potential Energy Minimum

3. Direct Chemical Dynamics Simulations

4. Unified Approach for Molecular Dynamics and Density-Functional Theory

5. Ab Initio Direct Dynamics Study of Cyclopropyl Radical Ring-Opening

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