Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data

Journal of Physical Chemistry B

Volumn 112, Issue 40, 2008, Pages 12710-12721

  Eckl, Bernhard ^a   Vrabec, Jadran ^a   Hasse, Hans ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; BUTANE; CYANIDES; E-LEARNING; ETHERS; FLOW INTERACTIONS; FORMALDEHYDE; HYDROGEN; HYDROGEN SULFIDE; HYDROSTATIC PRESSURE; LIQUEFIED PETROLEUM GAS; MOLECULES; ORGANIC COMPOUNDS; ORGANIC POLYMERS; PHASE EQUILIBRIA; PLANNING; STRATEGIC PLANNING; SULFUR; SULFUR COMPOUNDS; SULFUR DIOXIDE; THERMOANALYSIS; THERMODYNAMICS; THIOPHENE; VAPOR PRESSURE; VAPORS;

AB INITIO CALCULATIONS; ATOM POSITIONS; CENTER OF MASSES; DIMETHYL ETHERS; DIMETHYL SULFIDES; ELECTRON DENSITIES; ELECTROSTATIC INTERACTIONS; ENTHALPY OF VAPORIZATIONS; FORCE FIELDS; HYDROGEN CYANIDES; LENNARD-JONES; LIQUID EQUILIBRIUMS; MODELING STRATEGIES; NITROMETHANE; PARAMETRIZATION; POINT DIPOLES; QM ENERGIES; QUADRUPOLES; QUANTUM MECHANICALS; RAPID DEVELOPMENTS; REPULSIVE INTERACTIONS; SAMPLE SETS; SATURATED LIQUID DENSITIES; SMALL MOLECULES; VLE DATUM;

MOLECULAR MODELING;

EID: 54549111920     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803341h     Document Type: Article

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