The Study of Molecular Materials Using Computational Chemistry

• 28 June 1999
• book chapter
• Published by Cambridge University Press (CUP)
• p. 106-165
• https://doi.org/10.1017/cbo9780511529610.004

Abstract

Keywords

• CRYSTAL LATTICE
• CRYSTAL STRUCTURE
• CALCULATION
• FUNCTION
• MATERIALS SCIENCE
• DATABASES
• UNIT CELL
• INTERMOLECULAR INTERACTIONS
• LENNARD JONES POTENTIAL
• POWDER DIFFRACTION
• PROBLEM
• CHEMICAL ENGINEERING
• COMPUTATIONAL CHEMISTRY
• PATTERNS
• CRYSTAL HABIT
• ALCOHOLS
• HYDROGEN BOND
• CALCULATIONS
• HEAT OF FORMATION
• MODIFICATION