D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations

Journal of Physical Chemistry B

Volumn 106, Issue 29, 2002, Pages 7300-7307

  Laio, Alessandro ^a   VandeVondele, Joost ^a   Rothlisberger, Ursula ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC POTENTIAL;

CARRIER CONCENTRATION; COMPUTER SIMULATION; ELECTROSTATICS; QUANTUM THEORY;

MOLECULAR DYNAMICS;

EID: 0037173897     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0143138     Document Type: Article

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