Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions

Journal of Chemical Physics

Volumn 138, Issue 1, 2013, Pages

  Li, Wei ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS FUNCTIONS; BASIS SETS; CONDENSED PHASE; DENSITY FUNCTIONAL TIGHT BINDING METHOD; FORCE FIELD METHODS; FORCE FIELDS; GASPHASE; LINEAR SCALING; LONG RANGE INTERACTIONS; MD SIMULATION; METHANOL MOLECULES; METHANOL-WATER; NANO-SCALE CLUSTERS; ORBITAL MOLECULAR MECHANICS; PERTURBATION THEORY; SECOND ORDERS; WATER MOLECULE;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; MOLECULES; NANOTECHNOLOGY; SOLUTIONS;

METHANOL;

METHANOL; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; NANOTECHNOLOGY; SOLUTION AND SOLUBILITY;

METHANOL; MODELS, MOLECULAR; NANOTECHNOLOGY; SOLUTIONS; WATER;

MLCS; MLOWN;

EID: 84872075728     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4773011     Document Type: Article

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