Comparison of cluster, slab, and analytic potential models for the dimethyl methylphosphonate (DMMP)/TiO2(110) intermolecular interaction

Journal of Physical Chemistry C

Volumn 117, Issue 34, 2013, Pages 17613-17622

  Yang, Li ^a   Tunega, Daniel ^b   Xu, Lai ^c   Govind, Niranjan ^d   Sun, Rui ^c   Taylor, Ramona ^e   Lischka, Hans ^c   Dejong, Wibe A ^d   Hase, William L ^c  

^a TECHNICAL INSTITUTE OF PHYSICS AND CHEMISTRY   (China)

^b UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

^c TEXAS TECH UNIVERSITY   (United States)

^d PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^e SPECTRAL SCIENCES INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DFT SLAB CALCULATIONS; DIMETHYL METHYLPHOSPHONATE; DISPERSION CORRECTION; INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; MP2 CALCULATIONS; POTENTIAL ENERGY CURVES; POTENTIAL MODEL;

BINDING ENERGY; C (PROGRAMMING LANGUAGE); DENSITY FUNCTIONAL THEORY; ENERGY GAP; ESTERS; OXIDE MINERALS; POTENTIAL ENERGY FUNCTIONS; TITANIUM DIOXIDE;

ANALYTICAL MODELS;

EID: 84883404031     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp404898v     Document Type: Article

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