Publicly available data for “Solvation Dynamics and the Nature of Reaction Barriers and Ion-Pair Intermediates in Carbocation Reactions”

Name: Publicly available data for “Solvation Dynamics and the Nature of Reaction Barriers and Ion-Pair Intermediates in Carbocation Reactions”
Creator: Texas A & M University
Published: 2020-01-01T00:00:00+08:00

Harvard Dataverse2020-06-08 更新2026-04-09 收录

分子动力学模拟

化学反应机理

数据链接：

https://dataverse.harvard.edu/citation?persistentId=doi:10.7910/DVN/TQZR7E 数据链接链接失效反馈

官方服务：

资源简介：

These files contain the necessary bash and AWK scripts to execute and analyze progdynONIOM molecular dynamics trajectories, helpful documentation for use of this program, as well as geometric and energetic data for Gaussian16-calculated structures.

提供机构：

Texas A & M University

创建时间：

2020-01-01