Molecular potential energies in dodecahedron cell of methane hydrate and dispersion correction for DFT

Journal of Molecular Graphics and Modelling

Volumn 27, Issue 2, 2008, Pages 140-146

  Du, Qi Shi ^a,c   Li, Da Peng ^b   Liu, Peng Jun ^c   Huang, Ri Bo ^d  

^a GUANGXI UNIVERSITY   (China)

^b XUCHANG UNIVERSITY   (China)

^c HAINAN NORMAL UNIVERSITY   (China)

^d NATIONAL ENGINEERING RESEARCH CENTER FOR NON FOOD BIOREFINERY   (China)

Author keywords

BSSE; Density functional theory (DFT); Dispersion; Dodecahedron cell; Methane hydrate; Potential energy

Indexed keywords

CELLS; CURVE FITTING; CYTOLOGY; DENSITY FUNCTIONAL THEORY; DISCRETE FOURIER TRANSFORMS; DISPERSION (WAVES); DYNAMICS; ERROR CORRECTION; FLOW INTERACTIONS; GAS HYDRATES; HYDRATION; LEAST SQUARES APPROXIMATIONS; MOLECULAR DYNAMICS; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY;

BASIS-SET SUPERPOSITION ERROR; BSSE; CCSD(T); CORRECTION EQUATION; DENSITY FUNCTIONAL THEORY (DFT); DISPERSION; DISPERSION CORRECTIONS; DISPERSION INTERACTIONS; DODECAHEDRON CELL; INTERACTION ENERGIES; INTERACTION POTENTIALS; LEAST SQUARES; METHANE HYDRATE; MOLECULAR DYNAMICS SIMULATION; MOLECULAR PAIRS; MOLECULAR POTENTIAL ENERGIES; UNIT CELLS; WATER MOLECULES; WATER-WATER;

METHANE;

METHANE; WATER;

ARTICLE; DENSITY FUNCTIONAL THEORY; DISPERSION; ENERGY; GAS; GEOMETRY; MOLECULAR DYNAMICS; MOLECULE; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SIMULATION;

METHANE; MODELS, CHEMICAL; MODELS, MOLECULAR; THERMODYNAMICS; WATER;

EID: 52049092047     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2008.03.008     Document Type: Article

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