scholarly journals Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions

2015 ◽  
Vol 17 (22) ◽  
pp. 14811-14826 ◽  
Author(s):  
Jennifer J. Guerard ◽  
Peter R. Tentscher ◽  
Marianne Seijo ◽  
J. Samuel Arey

Explicit solvent simulations are used to partition the aqueous adiabatic ionization potential (AIEaq) into the gas phase adiabatic ionization energy (AIEgas), linear solvent response (ΔΔGLRAsolv), and non-linear solvent response (ΔΔΔGnon-LRsolv) contributions.


2016 ◽  
Vol 545 ◽  
pp. 109-121 ◽  
Author(s):  
B Villazán ◽  
FG Brun ◽  
V González‑Ortiz ◽  
F Moreno‑Marín ◽  
TJ Bouma ◽  
...  


Trees ◽  
2012 ◽  
Vol 26 (4) ◽  
pp. 1389-1396 ◽  
Author(s):  
Yumei Zhou ◽  
Marcus Schaub ◽  
Lianxuan Shi ◽  
Zhongling Guo ◽  
Anan Fan ◽  
...  


2013 ◽  
Author(s):  
David Fastje ◽  
H. Bradford Barber ◽  
Vaibhav Bora ◽  
Daniel Lemieux ◽  
Brian Miller ◽  
...  


1992 ◽  
Vol 84 (12) ◽  
pp. 1107-1110 ◽  
Author(s):  
R. Pinto ◽  
Ravi Kumar ◽  
Navdeep Goyal ◽  
P.R. Apte ◽  
S.P. Pai ◽  
...  


1990 ◽  
Vol 21 (3) ◽  
pp. 111-114
Author(s):  
G Le Saux ◽  
J P Pocholle ◽  
F Bretenaker ◽  
L Zibell ◽  
E Barbier ◽  
...  


1987 ◽  
Vol 17 (2) ◽  
pp. 193-203 ◽  
Author(s):  
Kazuo Nomura ◽  
Shao-Mu Ma ◽  
Hiroshi Kamaya ◽  
Issaku Ueda ◽  
Sheng H. Lin




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