Ab initio molecular dynamics with a continuum solvation model

Journal of Chemical Physics

Volumn 118, Issue 3, 2003, Pages 1089-1100

  Senn, Hans Martin ^a   Margl, Peter M ^a,c   Schmid, Rochus ^a,d   Ziegler, Tom ^a   Blöchl, Peter E ^b  

^a UNIVERSITY OF CALGARY   (Canada)

^b CLAUSTHAL UNIVERSITY OF TECHNOLOGY   (Germany)

^c DOW CHEMICAL COMPANY   (United States)

^d RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; BOUNDARY ELEMENT METHOD; COMPUTER SIMULATION; DIELECTRIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTROSTATICS; HYDROGEN BONDS; LAGRANGE MULTIPLIERS; MATHEMATICAL MODELS; ORGANIC SOLVENTS; POLARIZATION; SOLUTIONS;

CONDUCTOR-LIKE SCREENING MODEL; CONTINUUM SOLVATION MODEL; PROJECTOR-AUGMENTED WAVE; SOLVATION ENERGY;

MOLECULAR DYNAMICS;

EID: 0037439720     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1528890     Document Type: Article

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