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Volumn 132, Issue 21, 2010, Pages

Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation

(3) Tan, Tai Boon a Schultz, Andrew J a Kofke, David A a

a State University of New York (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BREAK DOWN; COUPLED PARTICLES; FACE-CENTERED CUBIC; FREE-ENERGY DIFFERENCE; FREE-ENERGY PERTURBATION METHODS; HYBRID METHOD; HYBRID TECHNIQUES; INTERMOLECULAR POTENTIALS; LARGE SYSTEM; LATTICE DYNAMICS; MELTING TEMPERATURES; MOLECULAR SIMULATIONS; REFERENCE SYSTEMS; SAMPLING METHOD; SMALL SYSTEMS; SOFT SPHERES; SOLID-PHASE; SYSTEM SIZE; TARGET SYSTEMS; TEST CASE; THERMODYNAMIC INTEGRATION; TWO STAGE; UMBRELLA SAMPLING;

COMPUTATIONAL EFFICIENCY; CRYSTAL LATTICES; FREE ENERGY; HARMONIC ANALYSIS; OPTIMIZATION; SOLIDS; TARGETS; TEMPERATURE; THERMODYNAMICS;

PERTURBATION TECHNIQUES;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; TEMPERATURE; THERMODYNAMICS;

MODELS, CHEMICAL; MODELS, MOLECULAR; TEMPERATURE; THERMODYNAMICS;

EID: 77953577285 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3432255 Document Type: Article

Times cited : (19)

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