Calibration of the quantum/classical hamiltonian in semiempirical QM/MM AM1 and PM3 methods

Journal of Physical Chemistry A

Volumn 104, Issue 46, 2000, Pages 10923-10931

  Luque, F J ^a   Reuter, N ^b   Cartier, A ^a   Ruiz Lopez M F ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITÉ DE LORRAINE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGED PARTICLES; ELECTROSTATICS; FLOW INTERACTIONS; MOLECULAR ORIENTATION; ORGANIC COMPOUNDS; VAN DER WAALS FORCES; WATER;

CLASSICAL HAMILTONIAN; FUNCTIONAL GROUPS;

QUANTUM THEORY;

EID: 0034319693     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001974g     Document Type: Article

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