SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction

2019 ◽  
Vol 15 (9) ◽  
pp. 4965-4973 ◽  
Author(s):  
Kento Kosugi ◽  
Hiroshi Nakano ◽  
Hirofumi Sato
Keyword(s):  
Free Energy ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Proton Transfer Reaction ◽  
Free Energy Surface

A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH− + D2 → HOD + D−

2020 ◽  
Vol 22 (15) ◽  
pp. 8203-8211 ◽  
Author(s):  
Lulu Li ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Reaction Mechanisms ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Proton Transfer Reaction

The reaction mechanisms of OH− + D2 → HOD + D− were first revealed by theory, based on an accurate full-dimensional PES.

Study of the N–H⋯OC proton transfer reaction in aqueous solution using classical free energy curves

2001 ◽  
Vol 265 (2) ◽  
pp. 207-215 ◽  
Author(s):  
S.Tolosa Arroyo ◽  
J.A. Sansón Martı́n ◽  
A.Hidalgo Garcı́a
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction
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