A theoretical study, using ab initio methods, of tautomerism in 3-amino-1,2,4-triazole in the gas phase and in aqueous solution

1992 ◽  
pp. 1681 ◽  
Author(s):  
Oswald G. Parchment ◽  
Ian H. Hillier ◽  
Darren V. S. Green ◽  
Neil A. Burton ◽  
John O. Morley ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Gas Phase ◽  
Theoretical Study ◽  
Ab Initio Methods

A theoretical study using ab initio methods of tautomerism in cytosine in the gas phase and in water

1992 ◽  
Vol 57 (16) ◽  
pp. 4434-4437 ◽  
Author(s):  
Ian R. Gould ◽  
Darren V. S. Green ◽  
Philip Young ◽  
Ian H. Hillier
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Theoretical Study ◽  
Ab Initio Methods

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

Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution

2003 ◽  
Vol 632 (1-3) ◽  
pp. 197-206 ◽  
Author(s):  
Sergio Martı́ ◽  
Juan Andrés ◽  
Vicent Moliner ◽  
Estanislao Silla ◽  
Iñaki Tuñón ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Conformational Equilibrium ◽  
Theoretical Study
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