Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria

1994 ◽  
Vol 223 (1-2) ◽  
pp. 54-60 ◽  
Author(s):  
Carlo Adamo ◽  
Francesco Lelj
Keyword(s):  
Density Functional Theory ◽  
Solvent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Tautomeric Equilibria ◽  
Theory Application

A reaction density functional theory study of the solvent effect in prototype SN2 reactions in aqueous solution

2019 ◽  
Vol 21 (45) ◽  
pp. 24876-24883 ◽  
Author(s):  
Cheng Cai ◽  
Weiqiang Tang ◽  
Chongzhi Qiao ◽  
Peng Jiang ◽  
Changjie Lu ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Free Energy ◽  
Solvent Effect ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Sn2 Reactions ◽  
Energy Profiles ◽  
Free Energy Profiles

Reaction density functional theory (RxDFT), combining quantum DFT with classical DFT, has been employed to investigate the solvent effect and free energy profiles of SN2 reactions in aqueous solution.

Local-orbital occupancy formulation of density functional theory: Application to Si, C, and graphene

2006 ◽  
Vol 73 (23) ◽  
Author(s):  
Y. J. Dappe ◽  
R. Oszwaldowski ◽  
P. Pou ◽  
J. Ortega ◽  
R. Pérez ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Theory Application ◽  
Orbital Occupancy

scholarly journals Hartree-Fock method posed as a density-functional theory: Application to the Be atom

1993 ◽  
Vol 48 (4) ◽  
pp. 2708-2715 ◽  
Author(s):  
A. Holas ◽  
N. H. March ◽  
Y. Takahashi ◽  
C. Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Hartree Fock ◽  
Theory Application
Sign in / Sign up

Export Citation Format

Share Document