First-principles investigation of isomerization by proton transfer in Β -fumaric acid crystal

Journal of Chemical Physics

Volumn 130, Issue 16, 2009, Pages

  Dopieralski, P ^a   Panek, J ^a   Latajka, Z ^a  

^a UNIVERSITY OF WROC AW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; AR MATRIXES; BARRIER HEIGHTS; CAR-PARRINELLO DYNAMICS; CAR-PARRINELLO MOLECULAR DYNAMICS; EXPERIMENTAL DATUM; FIRST-PRINCIPLES INVESTIGATIONS; FUMARIC ACIDS; HYDROGEN BRIDGES; PATH INTEGRAL METHODS; PATH-INTEGRAL MOLECULAR DYNAMICS; PROTON TUNNELING;

ACIDS; CRYSTAL STRUCTURE; DEUTERIUM; DYNAMICS; ELECTRON TRANSITIONS; HYDROGEN; ISOMERIZATION; ISOMERS; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; QUANTUM THEORY;

PROTON TRANSFER;

FUMARIC ACID; FUMARIC ACID DERIVATIVE; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; ISOMERISM;

COMPUTER SIMULATION; CRYSTALLIZATION; FUMARATES; ISOMERISM; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTONS;

EID: 65149088972     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3124192     Document Type: Article

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