Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy

Journal of Physical Chemistry B

Volumn 114, Issue 26, 2010, Pages 8621-8630

  Swope, William C ^a   Horn, Hans W ^a   Rice, Julia E ^a  

^a IBM ALMADEN RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; COST ACCOUNTING; COSTS; POLARIZATION;

CHARGE MODELS; DIPOLE POLARIZATION; ELECTRONIC POLARIZATION; EXPERIMENTAL DATA; FIXED CHARGES; FORCE FIELDS; GASPHASE; HIGHER ORDER; IMPLICIT SOLVENTS; MATHEMATICAL EXPRESSIONS; MOLECULAR POLARIZATION; MULTIPOLES; POINT CHARGE; POLARIZABILITIES; POLARIZABLE CONTINUUM MODEL; POLARIZABLE MODEL; POLARIZATION ENERGY; QUADRUPOLES; QUANTUM CHEMICAL; RESPONSE TO ENVIRONMENT; SELF-CONSISTENT REACTION FIELDS; STANDARD PRACTICES;

COST BENEFIT ANALYSIS;

EID: 84962383016     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp911699p     Document Type: Article

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