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Publication DateTitleAuthor(s)Date Added
12006Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction dataWhitten, Andrew; Jayatilaka, D; Spackman, MA15-May-2009
22006Electric field-derived point charges to mimic the electrostatics in molecular crystalsWhitten, Andrew; McKinnon, JJ; Spackman, MA1-May-2009
32006Dipole and quadrupole moments of molecules in crystals: A novel approach based on integration over Hirshfeld surfacesWhitten, Andrew; Radford, CJ; McKinnon, JJ; Spackman, MA15-May-2009
42006Anisotropic displacement parameters for H atoms using an ONIOM approachWhitten, Andrew; Spackman, MA1-May-2009
52006Reassessment of Large Dipole Moment Enhancements in Crystals: A Detailed Experimental and Theoretical Charge Density Analysis of 2-Methyl-4-nitroanilineWhitten, Andrew; Turner, P; Klooster, WT; Piltz, RO; Spackman, MA1-May-2009