Benzene-pyridine interactions predicted by the effective fragment potential method

Journal of Physical Chemistry A

Volumn 115, Issue 18, 2011, Pages 4598-4609

  Smith, Quentin A ^a   Gordon, Mark S ^a   Slipchenko, Lyudmila V ^b  

^a IOWA STATE UNIVERSITY   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CCSD; COUPLED CLUSTERS; EFFECTIVE FRAGMENT POTENTIAL METHODS; EFFECTIVE FRAGMENT POTENTIALS; HYDROGEN-BONDED DIMERS; HYDROGEN-BONDED STRUCTURES; INTERACTION ENERGIES; MONTE CARLO; NITROGEN-CONTAINING HETEROCYCLES; POTENTIAL ENERGY CURVES; ROOT-MEAN SQUARE DEVIATION; SECOND ORDER PERTURBATION THEORY; SYMMETRY ADAPTED PERTURBATION THEORY;

BENZENE; BIOLOGICAL SYSTEMS; COMPLEXATION; DIMERS; HYDROGEN; HYDROGEN BONDS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; QUANTUM CHEMISTRY; REACTION KINETICS;

PYRIDINE;

BENZENE; PYRIDINE; PYRIDINE DERIVATIVE;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; MONTE CARLO METHOD; QUANTUM THEORY;

BENZENE; MOLECULAR DYNAMICS SIMULATION; MONTE CARLO METHOD; PYRIDINES; QUANTUM THEORY;

EID: 79955851419     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp201039b     Document Type: Article

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