TY  - JOUR
AU  - García Martínez, Antonio
AU  - Siehl, Hans-Ulrich
AU  - Moya Cerero, Santiago De La
AU  - Gómez Calzada, Pedro Carlos
PY  - 2023
DO  - 10.1039/D3CP03544A
SN  - 1463-9076
UR  - https://hdl.handle.net/20.500.14352/105187
T2  - Physical Chemistry Chemical Physics
AB  - An expeditious procedure for the challenging computation of the free energy barriers (DGa) for the solvation of carbocations is presented. This procedure is based on Marcus Theory (MT) and the popular B3LYP/6-31G(d)// PCM method, and it allows the...
LA  - eng
M2  - 31012
PB  - Royal Society of Chemistry
KW  - Computation theory
KW  - Energy barriers
KW  - Free energy
KW  - Carbocations
TI  - Easy and accurate computation of energy barriers for carbocation solvation: an expeditious tool to face carbocation chemistry
TY  - journal article
VL  - 25
ER  -