An ab initio Study of Decay Mechanism of Adenine: the Facile Path of the Amino NH Bond Cleavage

2007 ◽  
Author(s):  
Irene Conti ◽  
Marco Garavelli ◽  
Giorgio Orlandi ◽  
Theodore E. Simos ◽  
George Maroulis
Keyword(s):  
Ab Initio ◽  
Bond Cleavage ◽  
Ab Initio Study ◽  
Decay Mechanism

Ab Initio Study of Carbon−Chlorine Bond Cleavage in Carbon Tetrachloride

2005 ◽  
Vol 39 (2) ◽  
pp. 612-617 ◽  
Author(s):  
Nianliu Zhang ◽  
Paul Blowers ◽  
James Farrell
Keyword(s):  
Carbon Tetrachloride ◽  
Ab Initio ◽  
Bond Cleavage ◽  
Ab Initio Study ◽  
Chlorine Bond

Ab initio study of the amidic bond cleavage by hydroxide(1-) ion in formamide

1975 ◽  
Vol 97 (24) ◽  
pp. 6976-6983 ◽  
Author(s):  
Giuliano Alagona ◽  
Eolo Scrocco ◽  
Jacopo Tomasi
Keyword(s):  
Ab Initio ◽  
Bond Cleavage ◽  
Ab Initio Study

ChemInform Abstract: AB INITIO STUDY OF THE AMIDIC BOND CLEAVAGE BY HYDROXIDE(1-) ION IN FORMAMIDE

1976 ◽  
Vol 7 (7) ◽  
pp. no-no
Author(s):  
GIULIANO ALAGONA ◽  
EOLO SCROCCO ◽  
JACOPO TOMASI
Keyword(s):  
Ab Initio ◽  
Bond Cleavage ◽  
Ab Initio Study

An MCSCF ab initio study of CCl bond cleavage in H3CCl

1989 ◽  
Vol 161 (1) ◽  
pp. 79-84 ◽  
Author(s):  
R. Benassi ◽  
F. Bernardi ◽  
A. Bottoni ◽  
M.A. Robb ◽  
F. Taddei
Keyword(s):  
Ab Initio ◽  
Bond Cleavage ◽  
Ab Initio Study

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.

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