Ab initio calculations with electronic correlation (MP2) on the nucleic acid bases and their methyl derivatives

1994 ◽  
Vol 116 (16) ◽  
pp. 7282-7286 ◽  
Author(s):  
Eugene L. Stewart ◽  
Charles K. Foley ◽  
Norman L. Allinger ◽  
J. Phillip Bowen
Keyword(s):  
Nucleic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Correlation ◽  
Nucleic Acid Bases ◽  
Methyl Derivatives

Structural nonrigidity of nucleic acid bases. Post-Hartree-Fock ab initio study

2000 ◽  
Vol 80 (4-5) ◽  
pp. 1116-1124 ◽  
Author(s):  
Oleg V. Shishkin ◽  
Leonid Gorb ◽  
Pavel Hobza ◽  
Jerzy Leszczynski
Keyword(s):  
Nucleic Acid ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Nucleic Acid Bases ◽  
Hartree Fock ◽  
Structural Nonrigidity

Combined matrix-isolation FT-IR and ab-initio 6-31++G∗∗ studies on tautomeric properties of nucleic acid bases and simpler model molecules

1997 ◽  
Vol 410-411 ◽  
pp. 397-401
Author(s):  
Linda Houben ◽  
Kristien Schoone ◽  
Johan Smets ◽  
Ludwik Adamowicz ◽  
Guido Maes
Keyword(s):  
Nucleic Acid ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Nucleic Acid Bases ◽  
Ft Ir ◽  
Combined Matrix

The vibrational and NMR spectra, conformations and ab initio calculations of 1-aminoethylidene propanedinitrile and its N -methyl derivatives

1999 ◽  
Vol 509 (1-3) ◽  
pp. 67-92 ◽  
Author(s):  
A. Gatial ◽  
Š. Sklenák ◽  
V. Milata ◽  
S. Biskupič ◽  
R. Salzer ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nmr Spectra ◽  
Methyl Derivatives

Conformational studies of aminomethylene-malonic acid dimethylester and its N-methyl derivatives using vibrational spectroscopy, X-ray analysis and ab initio calculations

2009 ◽  
Vol 924-926 ◽  
pp. 54-61 ◽  
Author(s):  
M. Gróf ◽  
A. Gatial ◽  
P. Matějka ◽  
J. Kožíšek ◽  
V. Milata ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Malonic Acid ◽  
Conformational Studies ◽  
X Ray ◽  
Methyl Derivatives
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