Ab initio quantum chemical calculations of excitation energies and transition moments for the nucleic acid base monomers

1990 ◽  
Author(s):  
Markus P. Fulscher ◽  
Per-Ake Malmqvist ◽  
Bjorn O. Roos
Keyword(s):  
Nucleic Acid ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Acid Base ◽  
Excitation Energies ◽  
Transition Moments ◽  
Nucleic Acid Base

scholarly journals The World of Non-Covalent Interactions: 2006

2006 ◽  
Vol 71 (4) ◽  
pp. 443-531 ◽  
Author(s):  
Pavel Hobza ◽  
Rudolf Zahradník ◽  
Klaus Müller-Dethlefs
Keyword(s):  
Nucleic Acid ◽  
Ab Initio ◽  
Molecular Clusters ◽  
Medium Size ◽  
Acid Base ◽  
Energy Potential ◽  
Base Pairs ◽  
Nucleic Acid Base ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The review focusses on the fundamental importance of non-covalent interactions in nature by illustrating specific examples from chemistry, physics and the biosciences. Laser spectroscopic methods and both ab initio and molecular modelling procedures used for the study of non-covalent interactions in molecular clusters are briefly outlined. The role of structure and geometry, stabilization energy, potential and free energy surfaces for molecular clusters is extensively discussed in the light of the most advanced ab initio computational results for the CCSD(T) method, extrapolated to the CBS limit. The most important types of non-covalent complexes are classified and several small and medium size non-covalent systems, including H-bonded and improper H-bonded complexes, nucleic acid base pairs, and peptides and proteins are discussed with some detail. Finally, we evaluate the interpretation of experimental results in comparison with state of the art theoretical models: this is illustrated for phenol...Ar, the benzene dimer and nucleic acid base pairs. A review with 270 references.

Ab initio calculations of dispersion coefficients for nucleic acid base pairs

2006 ◽  
Vol 124 (20) ◽  
pp. 204301 ◽  
Author(s):  
Terence P. Haley ◽  
Eric R. Graybill ◽  
Slawomir M. Cybulski
Keyword(s):  
Nucleic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Acid Base ◽  
Base Pairs ◽  
Dispersion Coefficients ◽  
Nucleic Acid Base

scholarly journals A model study on the stacking interaction of phenanthroline ligand with nucleic acid base pairs: An ab initio, MP2 and DFT studies

2011 ◽  
Vol 02 (02) ◽  
pp. 153-158 ◽  
Author(s):  
Pankaj Hazarika ◽  
Bipul Bezbaruah ◽  
Pranjali Das ◽  
Okhil Kumar Medhi ◽  
Chitrani Medhi
Keyword(s):  
Nucleic Acid ◽  
Ab Initio ◽  
Dft Studies ◽  
Acid Base ◽  
Base Pairs ◽  
Stacking Interaction ◽  
Model Study ◽  
Nucleic Acid Base ◽  
Phenanthroline Ligand
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