Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

Acta Crystallographica Section B: Structural Science

Volumn 66, Issue 5, 2010, Pages 544-558

  Van De Streek, Jacco ^a   Neumann, Marcus A ^a  

^a Avant garde Materials Simulation   (Germany)

Author keywords

dispersion corrected density functional theory; organic structures

Indexed keywords

CARTESIANS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISORDERED STRUCTURES; ENERGY MINIMIZATION; EXPERIMENTAL DATA; FLEXIBLE UNITS; INFORMATION CONTENTS; ORDERED STRUCTURES; ORGANIC CRYSTAL STRUCTURES; ORGANIC STRUCTURES; STATISTICAL ANALYSIS; STRUCTURAL FEATURE; SYMMETRY-BREAKING; TEMPERATURE EFFECTS; UNIT-CELL PARAMETERS;

CRYSTAL SYMMETRY; DENSITY FUNCTIONAL THEORY; DISPERSIONS; MOLECULAR CRYSTALS;

CRYSTAL ATOMIC STRUCTURE;

EID: 77956898018     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768110031873     Document Type: Article

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