TDDFT Investigation on Nucleic Acid Bases: Comparison with Experiments and Standard Approach

Journal of Computational Chemistry

Volumn 25, Issue 5, 2004, Pages 768-778

  Shukla, M K ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

Electronic transition; Excited state; Nucleic acid bases; Rydberg contamination; TD DFT method

Indexed keywords

EXCITED STATES; NUCLEIC ACID BASES; RYDBERG CONTAMINATION; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TD-DFT) METHOD;

ABSORPTION; DISSOCIATION; ELECTRON TRANSITIONS; GROUND STATE; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; OPTIMIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

NUCLEIC ACIDS;

ADENINE; CYTOSINE; GUANINE; NUCLEIC ACID; THYMINE; URACIL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; THERMODYNAMICS;

ADENINE; CYTOSINE; GUANINE; MODELS, MOLECULAR; NUCLEIC ACIDS; THERMODYNAMICS; THYMINE; URACIL;

EID: 1842788896     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20007     Document Type: Article

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