Interaction of methanol with Broensted acid sites of zeolite catalysts: an ab initio study

1995 ◽  
Vol 117 (13) ◽  
pp. 3780-3789 ◽  
Author(s):  
Frank Haase ◽  
Joachim Sauer
Keyword(s):  
Ab Initio ◽  
Acid Sites ◽  
Zeolite Catalysts ◽  
Ab Initio Study

An ab initio study of the molecular complexes formed between H2S and the acid sites of zeolites

1995 ◽  
Vol 341 (1-3) ◽  
pp. 237-251 ◽  
Author(s):  
Humberto J. Soscún ◽  
Patrick J. O'Malley ◽  
Alan Hinchliffe
Keyword(s):  
Ab Initio ◽  
Molecular Complexes ◽  
Acid Sites ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document