Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water

1999 ◽  
Vol 103 (31) ◽  
pp. 6191-6199 ◽  
Author(s):  
Manuel Marquez ◽  
Frank Marí ◽  
Carlos A. Gonzalez
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Nitrenium Ions

scholarly journals Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water

2000 ◽  
Vol 104 (34) ◽  
pp. 8154-8154
Author(s):  
Manuel Marquez ◽  
Frank Mari ◽  
Carlos A. Gonzalez
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Nitrenium Ions

scholarly journals Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water

1999 ◽  
Vol 103 (44) ◽  
pp. 8908-8908
Author(s):  
Manuel Marquez ◽  
Frank Marí ◽  
Carlos A. Gonzalez
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Nitrenium Ions

Ab Initio Study of the Solvent Effects on the Singlet−Triplet Gap of Nitrenium Ions and Carbenes

1998 ◽  
Vol 102 (16) ◽  
pp. 2732-2738 ◽  
Author(s):  
Carlos Gonzalez ◽  
Albeiro Restrepo-Cossio ◽  
Manuel Márquez ◽  
Kenneth B. Wiberg ◽  
Michael De Rosa
Keyword(s):  
Ab Initio ◽  
Solvent Effects ◽  
Ab Initio Study ◽  
Nitrenium Ions

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Ab initio study of pentacene on Au(001) surface

2005 ◽  
Vol 589 (1-3) ◽  
pp. 8-18 ◽  
Author(s):  
Kyuho Lee ◽  
Jaejun Yu
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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