Excited-State Molecular Electric Properties of Some Biologically Important Purines, Pyrimidines, and Azines:  An ab Initio Study

1998 ◽  
Vol 38 (4) ◽  
pp. 678-684 ◽  
Author(s):  
M. K. Shukla ◽  
P. C. Mishra
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Electric Properties ◽  
Ab Initio Study

Large Changes of Static Electric Properties Induced by Hydrogen Bonding: An ab Initio Study of Linear HCN Oligomers

2011 ◽  
Vol 115 (18) ◽  
pp. 4691-4700 ◽  
Author(s):  
Robert W. Góra ◽  
Robert Zaleśny ◽  
Agnieszka Zawada ◽  
Wojciech Bartkowiak ◽  
Bartłomiej Skwara ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Electric Properties ◽  
Ab Initio Study ◽  
Hcn Oligomers

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 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.

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

scholarly journals Ab initio study of opto electric properties of the molecules pyrimethamine and sulfadoxine

2015 ◽  
Vol 27 (4) ◽  
pp. 349-355 ◽  
Author(s):  
S. Nouemo ◽  
W.E. Geh ◽  
F. Tchoffo ◽  
J.M.B. Ndjaka ◽  
S. Domngang
Keyword(s):  
Ab Initio ◽  
Electric Properties ◽  
Ab Initio Study
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