Structural and energetic properties of α-amino acids: A first principles density functional study

Molecular Physics

Volumn 106, Issue 19, 2008, Pages 2289-2300

  Kishor, Shyam ^a   Dhayal, Suman ^b   Mathur, Manjula ^b   Ramaniah, Lavanya M ^b  

^a JV College   (India)

^b BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

Amino acids; Bio molecules; Density functional theory; Optimisation

Indexed keywords

AMINATION; AMINES; AMINO ACIDS; ENERGY CONSERVATION; LOCAL DENSITY APPROXIMATION; ORGANIC ACIDS;

A PLANES; BIO-MOLECULES; DENSITY FUNCTIONAL STUDIES; ENERGETIC PROPERTIES; EXCHANGE AND CORRELATIONS; FIRST PRINCIPLES; GRADIENT CORRECTIONS; IONISATION POTENTIALS; LOCAL DENSITIES; OPTIMISATION; POSITIVELY CHARGED; PSEUDO POTENTIALS; WAVE EXPANSIONS;

DENSITY FUNCTIONAL THEORY;

EID: 56749175252     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802422577     Document Type: Article

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