The journal of physical chemistry. A
Truncated Multipath Variational Transition State Theory and Intramolecular Hydrogen Bond Effect Study for Kinetics of Ethylenediamine Reactions with Nitroglycerin and 1,2,4-Butanetriol Trinitrate.
Peng Guo, Lu Gem Gao, Bowen Zhang, Ruiqing Lei, Pengchao Zhang, Tao Zhou, Xuefei Xu
Published: 202510.1021/acs.jpca.5c06312
Abstract
Multipath variational transition state theory (MP-VTST) provides a conformationally complete model for calculating rate constants of gas-phase reactions with multiple transition state structures, which are usually generated by torsional motions aroun…
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