ONIOM approach for non-adiabatic on-the-fly molecular dynamics demonstrated for the backbone controlled Dewar valence isomerization

Journal of Chemical Physics

Volumn 136, Issue 20, 2012, Pages

  Fingerhut, Benjamin P ^a,b   Oesterling, Sven ^a   Haiser, Karin ^a   Heil, Korbinian ^a   Glas, Andreas ^a   Schreier, Wolfgang J ^a   Zinth, Wolfgang ^a   Carell, Thomas ^a   De Vivie Riedle, Regina ^a  

^a UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; MOLECULES;

CONFINEMENT EFFECTS; ELECTRONIC WAVE FUNCTIONS; ENERGY GRADIENTS; EXCITED-STATE DYNAMICS; ON THE FLY MOLECULAR DYNAMICS; ONIOM APPROACH; PROOF OF PRINCIPLES; VALENCE ISOMERIZATION;

EXCITED STATES;

DNA; PYRIMIDINE NUCLEOTIDE;

ALGORITHM; ARTICLE; CHEMISTRY; ELECTRON; ISOMERISM; MOLECULAR DYNAMICS; QUANTUM THEORY;

ALGORITHMS; DNA; ELECTRONS; ISOMERISM; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; THYMINE NUCLEOTIDES;

EID: 84862567766     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4720090     Document Type: Article

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