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

Gas phase and water solution conformational analysis of the herbicide diuron (DCMU): an ab initio study

1998 ◽  
Vol 99 (5) ◽  
pp. 301-311 ◽  
Author(s):  
Hélio F. Dos Santos ◽  
Patrick J. O'Malley ◽  
Wagner B. De Almeida
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Gas Phase ◽  
Water Solution ◽  
Ab Initio Study ◽  
Herbicide Diuron

Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

2011 ◽  
Vol 975 (1-3) ◽  
pp. 106-110 ◽  
Author(s):  
Carolina Estarellas ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere M. Deyà
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions

Gas phase conformational basicity of carvedilol Fragment B, 2(S)-1-(ethylamonium)propane-2-ol: An ab initio study on a protonophoretic of oxidative phosphorylation uncoupling

2003 ◽  
Vol 631 (1-3) ◽  
pp. 251-270 ◽  
Author(s):  
David R.P. Almeida ◽  
Donna M. Gasparro ◽  
Luca F. Pisterzi ◽  
Ladislaus L. Torday ◽  
Andras Varro ◽  
...  
Keyword(s):  
Oxidative Phosphorylation ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study
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