Tautomers of Gas-Phase Erythrose and Their Interconversion Reactions: Insights from High-Level ab Initio Study

2015 ◽  
Vol 119 (44) ◽  
pp. 10946-10958 ◽  
Author(s):  
Marek Szczepaniak ◽  
Jerzy Moc
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
High Level

High-level ab initio study of the N+(3P)+SH2reactions in the gas phase: Role of spin-forbidden pathways

2001 ◽  
Vol 86 (1) ◽  
pp. 130-137
Author(s):  
Fatima Ijjaali ◽  
Manuel Alcamí ◽  
Otilia Mó ◽  
Manuel Yáñez
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
High Level

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

Heats of Formation of 1,3,5,7-Cyclooctatetraene and Bicyclo[4.2.0]octa-2,4,7-triene. A High-Level ab Initio Study

1998 ◽  
Vol 102 (26) ◽  
pp. 4949-4951 ◽  
Author(s):  
O. Castaño ◽  
R. Notario ◽  
R. Gomperts ◽  
J.-L. M. Abboud ◽  
R. Palmeiro ◽  
...  
Keyword(s):  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio Study ◽  
High Level

The cubyl cation rearrangements

2016 ◽  
Vol 52 (16) ◽  
pp. 3403-3405 ◽  
Author(s):  
Said Jalife ◽  
Sukanta Mondal ◽  
Jose Luis Cabellos ◽  
Gerardo Martinez-Guajardo ◽  
Maria A. Fernandez-Herrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations ◽  
High Level

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase.

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