Gas Phase and Aqueous Thermochemistry of Hydrazine and Related Radicals and the Energy Profiles of Reactions with H•and OH•:  An ab Initio Study

1997 ◽  
Vol 101 (26) ◽  
pp. 4761-4769 ◽  
Author(s):  
D. A. Armstrong ◽  
D. Yu ◽  
A. Rauk
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Energy Profiles

Ab Initio Study of the Carbon-to-Carbon Identity Proton Transfer from Ketene to Its Anion in the Gas Phase

2001 ◽  
Vol 123 (10) ◽  
pp. 2430-2431 ◽  
Author(s):  
Claude F. Bernasconi ◽  
Philip J. Wenzel
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study

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

scholarly journals Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y-+ CH3X → CH3Y + X-(X,Y = F,Cl,Br). Validation of Hybrid DFT Methods

2001 ◽  
Vol 105 (5) ◽  
pp. 895-904 ◽  
Author(s):  
Srinivasan Parthiban ◽  
Glênisson de Oliveira ◽  
Jan M. L. Martin
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Dft Methods ◽  
Sn2 Reactions ◽  
Energy Profiles

Conformation and structure of 1,1,1,4,4,4-hexafluorobutane. A gas-phase electron diffraction and ab initio study

1992 ◽  
Vol 273 ◽  
pp. 317-322 ◽  
Author(s):  
Hans-Georg Mack ◽  
Heinz Oberhammer ◽  
Dietmar Bielefeldt
Keyword(s):  
Electron Diffraction ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Gas Phase Electron Diffraction

On the formation of doubly charged cation radicals from acetyl and 1-hydroxyvinyl cations in the gas phase. A combined experimental and ab initio study

1985 ◽  
Vol 67 (2) ◽  
pp. 171-177 ◽  
Author(s):  
Wolfram Koch ◽  
Helmut Schwarz ◽  
Francis Maquin ◽  
Daniel Stahl
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Cation Radicals ◽  
Doubly Charged

Mechanisms of reactions of BH2+, HBOH+, and H2BOH2+ with H2O. An experimental gas phase isotope labeling and theoretical ab initio study

1998 ◽  
Vol 179-180 ◽  
pp. 55-60 ◽  
Author(s):  
Roustam Gareyev ◽  
Travis J. DePuy ◽  
Veronica M. Bierbaum ◽  
Charles H. DePuy
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Isotope Labeling ◽  
Ab Initio Study ◽  
Mechanisms Of Reactions

An ab initio study of the stationary structures of the major gas-phase tautomer of adenine

1991 ◽  
Vol 177 (4-5) ◽  
pp. 447-450 ◽  
Author(s):  
Noel V. Riggs
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study

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
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