Enhanced molecular multipole moments and solvent structure in supercritical carbon dioxide

ChemPhysChem

Volumn 5, Issue 9, 2004, Pages 1442-1445

  Saharay, Moumita ^a   Balasubramanian, Sundaram ^a  

^a JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

Author keywords

Ab initio calculations; Green solvents; Molecular dynamics; Multipole moments; Supercritical carbon dioxide

Indexed keywords

CALCULATIONS; CARBON DIOXIDE; MOLECULAR DYNAMICS; SOLVENTS;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS SIMULATION; COORDINATION SHELLS; GREEN SOLVENTS; MULTIPOLE MOMENTS; NEIGHBORING MOLECULES; SOLVENT STRUCTURES; SUPERCRITICAL CARBON DIOXIDES;

SUPERCRITICAL FLUID EXTRACTION;

CARBON; CARBON DIOXIDE; POLYMER; SOLVENT;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIPOLE; DISSOLUTION; ELECTRON; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; REACTION ANALYSIS; SOLUTE; STRUCTURE ANALYSIS; SUPERCRITICAL FLUID; SYNTHESIS;

EID: 5044241407     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200400252     Document Type: Article

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