Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials

Journal of Computational Chemistry

Volumn 25, Issue 1, 2004, Pages 112-122

  Preuss, M ^a   Schmidt, W G ^a   Seino, K ^a   Furthmuller J ^a   Bechstedt, F ^a  

^a FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

Adenine; Atomic structure; Cytosine; DFT GGA calculations; Electron affinity; Guanine; Ionization energy; Optical absorption; Thymine; Ultrasoft pseudopotentials

Indexed keywords

ABSORPTION SPECTROSCOPY; DNA; ELECTRONIC STRUCTURE; GROUND STATE; IONIZATION; MOLECULAR ORIENTATION; MOLECULAR VIBRATIONS; NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ADENINE; CYTOCINE; DIPOLE MOMENTS; ELECTRON AFFINITY; GUANINE; PLANE WAVE CALCULATIONS; THYMINE; ULTRASOFT PSEUDOPOTENTIALS;

MOLECULAR STRUCTURE;

DNA; OLIGODEOXYRIBONUCLEOTIDE; PURINE DERIVATIVE; PYRIMIDINE DERIVATIVE;

ARTICLE; CHEMISTRY; CONFORMATION; KINETICS; POTENTIOMETRY; THERMODYNAMICS; VIBRATION;

DNA; KINETICS; MOLECULAR CONFORMATION; OLIGODEOXYRIBONUCLEOTIDES; POTENTIOMETRY; PURINES; PYRIMIDINES; THERMODYNAMICS; VIBRATION;

EID: 0346394774     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10372     Document Type: Article

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