A robust approach to calculate entropy change based on density functional theory in the energy representation

Journal of Chemical Physics

Volumn 131, Issue 22, 2009, Pages

  Yokogawa, Daisuke ^a   Ikegami, Takahisa ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALANINE DIPEPTIDES; CONVENTIONAL APPROACH; ENERGY DISTRIBUTIONS; ENERGY REPRESENTATIONS; ENTROPY CHANGES; HARMONIC OSCILLATORS; MOLECULAR SIMULATIONS; NEW APPROACHES;

ENTROPY; OSCILLATORS (ELECTRONIC);

DENSITY FUNCTIONAL THEORY;

DIPEPTIDE; PROTEIN;

ALGORITHM; ARTICLE; CHEMISTRY; ENTROPY; QUANTUM THEORY;

ALGORITHMS; DIPEPTIDES; ENTROPY; PROTEINS; QUANTUM THEORY;

EID: 72449120858     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3272029     Document Type: Article

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