Ab Initio Study of Naphtho-Homologated DNA Bases

2008 ◽  
Vol 112 (7) ◽  
pp. 2179-2186 ◽  
Author(s):  
Álvaro Vazquez-Mayagoita ◽  
Oscar Huertas ◽  
Miguel Fuentes-Cabrera ◽  
Bobby G. Sumpter ◽  
Modesto Orozco ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dna Bases ◽  
Ab Initio Study

An ab initio study of the attack of a nitrosoiminium ion on formamide as a model for DNA bases

1994 ◽  
Vol 88 (2) ◽  
pp. 111-116 ◽  
Author(s):  
Anne-Marie Sapse ◽  
Danielle S. Sapse ◽  
Duli C. Jain
Keyword(s):  
Ab Initio ◽  
Dna Bases ◽  
Ab Initio Study

Hypoxanthine vs. DNA Bases: an Ab Initio Study

2003 ◽  
pp. 281
Author(s):  
Gábor Paragi ◽  
Zoltán Timár ◽  
Róbert Rónyai ◽  
Botond Penke
Keyword(s):  
Ab Initio ◽  
Dna Bases ◽  
Ab Initio Study

Size-Expanded DNA Bases:  An Ab Initio Study of Their Structural and Electronic Properties

2005 ◽  
Vol 109 (44) ◽  
pp. 21135-21139 ◽  
Author(s):  
Miguel Fuentes-Cabrera ◽  
Bobby G. Sumpter ◽  
Jack C. Wells
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Dna Bases ◽  
Ab Initio Study ◽  
Structural And Electronic Properties

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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