Ab Initio Study on Ultrafast Excited-State Decay of Allopurinol Keto-N9H Tautomer from Gas Phase to Aqueous Solution

2014 ◽  
Vol 118 (39) ◽  
pp. 9013-9020 ◽  
Author(s):  
Xugeng Guo ◽  
Yuan Zhao ◽  
Zexing Cao
Keyword(s):  
Aqueous Solution ◽  
Excited State ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
State Decay

Tautomerism of Neutral and Protonated 6-Thioguanine in the Gas Phase and in Aqueous Solution. An ab Initio Study

1995 ◽  
Vol 60 (4) ◽  
pp. 969-976 ◽  
Author(s):  
C. Alhambra ◽  
F. J. Luque ◽  
J. Estelrich ◽  
Modesto Orozco
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study

The excited-state decay mechanism of 2,4-dithiothymine in the gas phase, microsolvated surroundings, and aqueous solution

2017 ◽  
Vol 19 (11) ◽  
pp. 7689-7698 ◽  
Author(s):  
Bin-Bin Xie ◽  
Qian Wang ◽  
Wei-Wei Guo ◽  
Ganglong Cui
Keyword(s):  
Aqueous Solution ◽  
Excited State ◽  
Gas Phase ◽  
Computational Methods ◽  
Decay Mechanism ◽  
State Decay

We have employed computational methods to systematically explore the excited-state decay mechanism of 2,4-dithiothymine.

Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution : Part 1. Cytosine

2002 ◽  
Vol 4 (17) ◽  
pp. 4192-4203 ◽  
Author(s):  
Semen A. Trygubenko ◽  
Tetyana V. Bogdan ◽  
Manuel Rueda ◽  
Modesto Orozco ◽  
F. Javier Luque ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Nucleic Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Nucleic Acid Bases

Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment, and in Aqueous Solution. Part 3. Adenine

2004 ◽  
Vol 108 (6) ◽  
pp. 2087-2097 ◽  
Author(s):  
Michal Hanus ◽  
Martin Kabeláč ◽  
Jaroslav Rejnek ◽  
Filip Ryjáček ◽  
Pavel Hobza
Keyword(s):  
Aqueous Solution ◽  
Nucleic Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Nucleic Acid Bases

Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: an ab initio molecular dynamics study

2015 ◽  
Vol 17 (17) ◽  
pp. 11615-11626 ◽  
Author(s):  
Philippe Carbonniere ◽  
Claude Pouchan ◽  
Roberto Improta
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Gas Phase ◽  
Ground State ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
State Decay ◽  
State Recovery

MD simulations provide the first atomistic insights into the IVR processes of photoexcited uracil soon after ground state recovery.

Sign in / Sign up

Export Citation Format

Share Document