Ab Initio Study of Water Related Defects in Cr2O3and the Consequences for the Stability of Passive Films of Stainless Steels

2014 ◽  
Vol 161 (10) ◽  
pp. C486-C493 ◽  
Author(s):  
B. Malki ◽  
O. Le Bacq ◽  
A. Pasturel ◽  
B. Baroux
Keyword(s):  
Ab Initio ◽  
Stainless Steels ◽  
Passive Films ◽  
Ab Initio Study ◽  
The Stability

Ab Initio Study of the Stability of the Ylide-like Intermediate Methyleneoxonium in the Reaction between Singlet Methylene and Water

1996 ◽  
Vol 118 (23) ◽  
pp. 5408-5411 ◽  
Author(s):  
Carlos Gonzalez ◽  
Albeiro Restrepo-Cossio ◽  
Manuel Márquez ◽  
Kenneth B. Wiberg
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
The Stability ◽  
Singlet Methylene

scholarly journals Ab initio study of the stability of intrinsic and extrinsic Ag point defects in 3C SiC

2018 ◽  
Vol 510 ◽  
pp. 596-602 ◽  
Author(s):  
Nanjun Chen ◽  
Qing Peng ◽  
Zhijie Jiao ◽  
Isabella van Rooyen ◽  
William F. Skerjanc ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study ◽  
The Stability

Ab-Initio Study of Structural and Electronic Properties of ZnxTey (x + y = 2 to 5) Nanoclusters

2020 ◽  
Vol 12 (7) ◽  
pp. 930-938
Author(s):  
D. K. Pandey ◽  
P. S. Yadav
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Quantum Confinement Effect ◽  
Zero Point ◽  
Stable Structure ◽  
Ab Initio Study ◽  
Point Energy ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Homo Lumo

An ab initio study has been performed for the stability, structural and electronic properties of forty-four ZnxTey (x + y = p = 2 to 5) nanoclusters by employing B3LYP-DFT/LANL2DZ method. The zero-point energy correction is also considered in this study. For a particular configuration, the nanoclusters containing a large number of Te atoms are found the most stable structure in comparison with the other nanoclusters. The most stable nanoclusters have either linear or planer structures and, only Zn4Te configuration has no stable structure as the structures of this configuration have at least one imaginary vibrational frequency. The HOMO–LUMO gap of the most stable structure shows a zigzag variation with the increase in the number of atoms in the nanocluster. The observed enhancement trend of the HOMO–LUMO gap with a decrease in the size of the nanocluster confirms to the quantum-confinement effect. The ionization potential (IP) shows decreasing behavior with an increase in the number of atoms in nanoclusters and the variation of electron affinity (EA) with nanocluster size shows zig-zag behavior.

The stability of polymorphs of MgCl2 — an ab initio study

1997 ◽  
Vol 278 (4-6) ◽  
pp. 267-271 ◽  
Author(s):  
G.D. Barrera ◽  
N.L. Allan ◽  
M.R. Soriano
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
The Stability

Ab initio study on the stability of diaminocarbenes

1994 ◽  
Vol 217 (1-2) ◽  
pp. 11-16 ◽  
Author(s):  
Christoph Heinemann ◽  
Walter Thiel
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
The Stability

scholarly journals Ab initio Study of Nucleophilic Aromatic Substitution of Polyfluorobenzene

1999 ◽  
Vol 23 (9) ◽  
pp. 528-529
Author(s):  
Kiyoshi Tanaka ◽  
Makoto Deguchi ◽  
Satoru Iwata
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Transition States ◽  
Nucleophilic Aromatic Substitution ◽  
Bond Breaking ◽  
Aromatic Substitution ◽  
Ab Initio Study ◽  
Rate Determining Step ◽  
Elimination Mechanism ◽  
The Stability

Calculations at ab initio levels of theory of the nucleophilic aromatic substitution of pentafluoronitrobenzene with amines demonstrate an addition–elimination mechanism (SNAr), with the rate-determining step at the second transition state involving C–F bond breaking, and support the ortho-selectivity of the reactions based on the stability of the second transition states.

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