A wavefunction-based criterion for the detection of intermolecular interactions in molecular dynamics simulations

Journal of Physical Chemistry A

Volumn 107, Issue 20, 2003, Pages 4141-4146

  Reiher, Markus ^a   Kirchner, Barbara ^b  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; MIXTURES; NUMERICAL ANALYSIS; POLYPEPTIDES; QUANTUM THEORY;

INTERMOLECULAR INTERACTIONS; SOLVENT EFFECTS; WAVEFUNCTION;

MOLECULAR DYNAMICS;

EID: 0037945673     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp027247y     Document Type: Article

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