Browsing by Author Whitten, Andrew

Showing results 1 to 7 of 7
Publication DateTitleAuthor(s)Date Added
2006Anisotropic displacement parameters for H atoms using an ONIOM approachWhitten, Andrew; Spackman, MA1-May-2009
2006Dipole 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
2006Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction dataWhitten, Andrew; Jayatilaka, D; Spackman, MA15-May-2009
2006Electric field-derived point charges to mimic the electrostatics in molecular crystalsWhitten, Andrew; McKinnon, JJ; Spackman, MA1-May-2009
2003An Exploration of Theoretical and Experimental Electron Density Distributions and SiO Bonded Interactions for the Silica Polymorph CoesiteGibbs, G; Whitten, Andrew; Spackman, Mark Arthur; Stimpfl, M; Downs, R; Carducci, M1-May-2009
2005Phase Measurement for Accurate Mapping of Chemical Bonds in Acentric Space GroupsSpackman, MA; Jiang, B; Groy, TL; He, H; Whitten, Andrew; Spence, JCH21-May-2009
2006Reassessment 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