Polarizable continuum reaction-field solvation models affording smooth potential energy surfaces

Journal of Physical Chemistry Letters

Volumn 1, Issue 2, 2010, Pages 556-561

  Lange, Adrian W ^a   Herbert, John M ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

General theory; Molecular structure; Quantum chemistry

Indexed keywords

ATOMIC SPHERE; CAVITY SURFACES; CONDUCTOR LIKE SCREENING MODELS; DISCRETIZATIONS; ELEMENT METHOD; ENERGY GRADIENTS; FINITE DIFFERENCE; GAUSSIANS; GENERAL THEORY; GEOMETRY OPTIMIZATION; MATRIX; POLARIZABLE CONTINUUM MODEL; POLARIZABLE CONTINUUMS; REACTION FIELDS; SOLVATION MODELS; SPURIOUS OSCILLATIONS; SURFACE GRIDS;

BOUNDARY ELEMENT METHOD; CHARGED PARTICLES; CONTINUUM MECHANICS; MOLECULAR STRUCTURE; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SAILING VESSELS; SOLVATION; SWITCHING FUNCTIONS;

SURFACE REACTIONS;

EID: 77349087592     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz900282c     Document Type: Article

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