Transition-state optimization by the free energy gradient method: Application to aqueous-phase Menshutkin reaction between ammonia and methyl chloride-Reference-Cited by-同舟云学术

Transition-state optimization by the free energy gradient method: Application to aqueous-phase Menshutkin reaction between ammonia and methyl chloride

Published:2001-11 Issue:3-4 Volume:348 Page:350-356
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Hirao Hajime,Nagae Yukihiko,Nagaoka Masataka

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference34 articles.

1. The Theory of Rate Processes;Glasstone,1941

2. The Transition State – A Theoretical Approach,1998

3. Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model

4. Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution

5. Computer Simulation of Liquids;Allen,1987

Cited by 75 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study;The Journal of Chemical Physics;2024-07-15

2. Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands;Journal of Chemical Theory and Computation;2023-08-30

3. Cartesian constraints in QM/MM optimizations;Journal of Computational Chemistry;2023-08-28

4. Photophysical and photochemical properties of 3-hydroxyflavone in ethanol solution: Implicit vs explicit solvent models;Journal of Molecular Liquids;2023-07

5. Conformational Dependence of the First Hyperpolarizability of the Li@B10H14 in Solution;Liquids;2023-02-20