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Variational transition state theory: theoretical framework and recent developments
Chemical Society Reviews ( IF 46.2 ) Pub Date : 2017-11-22 00:00:00 , DOI: 10.1039/c7cs00602k
Junwei Lucas Bao 1, 2, 3, 4, 5 , Donald G. Truhlar 1, 2, 3, 4, 5
Affiliation  

This article reviews the fundamentals of variational transition state theory (VTST), its recent theoretical development, and some modern applications. The theoretical methods reviewed here include multidimensional quantum mechanical tunneling, multistructural VTST (MS-VTST), multi-path VTST (MP-VTST), both reaction-path VTST (RP-VTST) and variable reaction coordinate VTST (VRC-VTST), system-specific quantum Rice–Ramsperger–Kassel theory (SS-QRRK) for predicting pressure-dependent rate constants, and VTST in the solid phase, liquid phase, and enzymes. We also provide some perspectives regarding the general applicability of VTST.

中文翻译:

变分过渡态理论:理论框架和最新进展

本文回顾了变分过渡状态理论(VTST)的基础,其最新的理论发展以及一些现代应用。这里回顾的理论方法包括多维量子力学隧穿,多结构VTST(MS-VTST),多路径VTST(MP-VTST),反应路径VTST(RP-VTST)和可变反应坐标VTST(VRC-VTST),系统特定的量子莱斯-拉姆斯伯格-卡塞尔理论(SS-QRRK)用于预测压力相关的速率常数以及固相,液相和酶中的VTST。我们还提供有关VTST总体适用性的一些观点。
更新日期:2017-11-22
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