Local geometry maps and conformational transitions between low-energy conformers of N-acetyl-N′-methyl glycine amide: An ab initio study at the 4–21g level with gradient relaxed geometries

1985 ◽  
Vol 124 (1-2) ◽  
pp. 143-153 ◽  
Author(s):  
V.J. Klimkowski ◽  
Lothar Schäfer ◽  
Frank A. Momany ◽  
C. Van Alsenoy
Keyword(s):  
Ab Initio ◽  
Conformational Transitions ◽  
Low Energy ◽  
Local Geometry ◽  
Ab Initio Study

Ab initio study of charge transfer in low-energy collisions ofSi4+with helium

1997 ◽  
Vol 55 (2) ◽  
pp. 1064-1068 ◽  
Author(s):  
P. C. Stancil ◽  
B. Zygelman ◽  
N. J. Clarke ◽  
D. L. Cooper
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Low Energy ◽  
Ab Initio Study

Ab initio study of the influence of resonance stabilization on intramolecular ring closure reactions of hydrocarbon radicals

2016 ◽  
Vol 18 (12) ◽  
pp. 8437-8452 ◽  
Author(s):  
Kun Wang ◽  
Stephanie M. Villano ◽  
Anthony M. Dean
Keyword(s):  
Molecular Weight ◽  
Ab Initio ◽  
Low Energy ◽  
Ring Closure ◽  
Ab Initio Study ◽  
Cyclization Reactions ◽  
Weight Growth ◽  
Resonance Stabilization ◽  
Hydrocarbon Radicals ◽  
Intramolecular Ring

The cyclization reactions of dieneyl radicals provide a low energy route to the formation of molecular weight growth products.

Ab initio study of low‐energy electron‐ethane scattering

1992 ◽  
Vol 97 (8) ◽  
pp. 5480-5488 ◽  
Author(s):  
Weiguo Sun ◽  
C. W. McCurdy ◽  
B. H. Lengsfield
Keyword(s):  
Ab Initio ◽  
Low Energy ◽  
Energy Electron ◽  
Ab Initio Study ◽  
Low Energy Electron

The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

2016 ◽  
Vol 18 (45) ◽  
pp. 31277-31285 ◽  
Author(s):  
Michael A. Parkes ◽  
David A. Tompsett ◽  
Mayeul d'Avezac ◽  
Gregory J. Offer ◽  
Nigel P. Brandon ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Defect Structure ◽  
Low Energy ◽  
Ab Initio Study ◽  
Large Database ◽  
Ion Conductor ◽  
Oxide Ion Conductor ◽  
Oxide Ion ◽  
Atomistic Structure

GGA-DFT calculations performed on a large database of 6.7 mol% YSZ structures are compared to previous studies revealing a new low energy defect structure for this important oxide ion conductor.

Low-energy barrier B4 ring puckering rearrangement of 1,6-diaza-closo-hexaborane: an ab initio study

2001 ◽  
Vol 11 (4) ◽  
pp. 132-134 ◽  
Author(s):  
Ruslan M. Minyaev ◽  
Vladimir I. Minkin ◽  
Tatyana N. Gribanova ◽  
Andrei G. Starikov
Keyword(s):  
Ab Initio ◽  
Energy Barrier ◽  
Low Energy ◽  
Ab Initio Study ◽  
Ring Puckering

An ab initio study of resonant low-energy electron scattering by HCl

1992 ◽  
Vol 25 (9) ◽  
pp. 2089-2105 ◽  
Author(s):  
V Pless ◽  
B M Nestmann ◽  
V Krumbach ◽  
S D Peyerimhoff
Keyword(s):  
Ab Initio ◽  
Electron Scattering ◽  
Low Energy ◽  
Energy Electron ◽  
Ab Initio Study ◽  
Low Energy Electron
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