Excited state properties of formamide in water solution: An ab initio study

2012 ◽  
Vol 137 (16) ◽  
pp. 164317 ◽  
Author(s):  
V. Garbuio ◽  
M. Cascella ◽  
R. Del Sole ◽  
M. Marsili ◽  
O. Pulci
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Water Solution ◽  
Ab Initio Study

An Ab Initio Study of the Ground and Excited State Chemistry of Phenyldiazirine and Phenyldiazomethane

2010 ◽  
Vol 114 (18) ◽  
pp. 5902-5912 ◽  
Author(s):  
Yunlong Zhang ◽  
Shubham Vyas ◽  
Christopher M. Hadad ◽  
Matthew S. Platz
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ab Initio Study

Ab initio study of tautomerism and hydrogen bonding of β-carbonylamine in the gas phase and in water solution

2000 ◽  
Vol 104 (3-4) ◽  
pp. 226-234 ◽  
Author(s):  
Giuseppe Buemi ◽  
Felice Zuccarello ◽  
Ponnambalam Venuvanalingam ◽  
Marimuthu Ramalingam
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Gas Phase ◽  
Water Solution ◽  
Ab Initio Study

Ab initio study of the ground state and the first excited state of the rectangular (D2h)N4 molecule

2001 ◽  
Vol 347 (1-3) ◽  
pp. 220-228 ◽  
Author(s):  
Martina Bittererová ◽  
Henric Östmark ◽  
Tore Brinck
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Study ◽  
First Excited State

Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study

2018 ◽  
Vol 20 (38) ◽  
pp. 25031-25038 ◽  
Author(s):  
Šimon Budzák ◽  
Denis Jacquemin
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Ab Initio ◽  
Intramolecular Proton Transfer ◽  
Substitution Effects ◽  
Ab Initio Study

We have studied, using ab initio tools, a series of fluorescent julolidine derivatives, undergoing Excited State Intramolecular Proton Transfer (ESIPT) and some unexpected substitution effects have been found.

Ab Initio QM/MM Molecular Dynamics Study on the Excited-State Hydrogen Transfer of 7-Azaindole in Water Solution

2008 ◽  
Vol 112 (40) ◽  
pp. 9675-9683 ◽  
Author(s):  
Daisuke Kina ◽  
Akira Nakayama ◽  
Takeshi Noro ◽  
Tetsuya Taketsugu ◽  
Mark S. Gordon
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Hydrogen Transfer ◽  
Water Solution

The benzene–argon complex: A ground and excited state ab initio study

1998 ◽  
Vol 108 (7) ◽  
pp. 2784-2790 ◽  
Author(s):  
Henrik Koch ◽  
Berta Fernández ◽  
Ove Christiansen
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ab Initio Study
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