Empirically augmented density functional theory for predicting lattice energies of aspirin, acetaminophen polymorphs, and ibuprofen homochiral and racemic crystals

Pharmaceutical Research

Volumn 23, Issue 10, 2006, Pages 2326-2332

  Li, Tonglei ^a   Feng, Shaoxin ^a  

^a UNIVERSITY OF KENTUCKY   (United States)

Author keywords

Acetaminophen; Aspirin; Density function theory; Dispersion energy; Ibuprofen; Lattice energy; Organic crystal; Polymorphism; Van der Waals interaction

Indexed keywords

ACETYLSALICYLIC ACID; IBUPROFEN; PARACETAMOL;

ACCURACY; ARTICLE; ATOM; CALCULATION; COMPARATIVE STUDY; CRYSTAL; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DISPERSION; ENERGY; MOLECULAR INTERACTION; PREDICTION; PRIORITY JOURNAL; QUANTUM MECHANICS;

ACETAMINOPHEN; ALGORITHMS; ASPIRIN; CHEMISTRY, PHYSICAL; CRYSTALLIZATION; IBUPROFEN; PHYSICOCHEMICAL PHENOMENA;

EID: 33749448018     PISSN: 07248741     EISSN: 1573904X     Source Type: Journal    
DOI: 10.1007/s11095-006-9006-5     Document Type: Article

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