Experimental electron densities of molecular crystals and calculation of electrostatic properties from high resolution X-ray diffraction

[1]  Claude Lecomte,et al.  On Building a Data Bank of Transferable Experimental Electron Density Parameters Applicable to Polypeptides , 1995 .

[2]  C. Lecomte,et al.  Modelling electrostatic potential from experimentally determined charge densities. I. Spherical-atom approximation , 1993 .

[3]  P. Coppens,et al.  Single-crystal x-ray analysis of an electronic excited state: the structure determination of a metastable state of sodium nitroprusside , 1993 .

[4]  S. Swaminathan,et al.  Electrostatic properties of 1-methyluracil from diffraction data. , 1992, Acta crystallographica. Section B, Structural science.

[5]  C. Lecomte,et al.  Experimental electron density and electrostatic properties ofpeptides by high resolution X-ray diffraction , 1992 .

[6]  C. Gatti,et al.  Experimental vs. theoretical topological properties of charge density distributions. An application to the l-alanine molecule studied by X-ray diffraction at 23 K , 1992 .

[7]  R. Wiest,et al.  Electron distributions in peptides and related molecules. 2. An experimental and theoretical study of (Z)-N-acetyl-.alpha.,.beta.-dehydrophenylalanine methylamide , 1992 .

[8]  Roland Wiest,et al.  Modeling fragments for the ab initio determination of electron density in polypeptides. An axperimental and theoretical approach to the electron distribution in leu-enkephalin trihydrate , 1992 .

[9]  P. Coppens,et al.  On the mapping of electrostatic properties from the multipole description of the charge density. , 1992, Acta crystallographica. Section A, Foundations of crystallography.

[10]  R. Wiest,et al.  Ab initio SCF calculations on [V10O28]6−: A benchmark for the classical calculation and processing of molecular integrals on large Gaussian basis sets , 1991 .

[11]  C. Gatti,et al.  Total electronic charge density of L-alanine from X-ray diffraction at 23 K , 1991 .

[12]  J. Dunitz,et al.  Transferability of deformation densities among related molecules: atomic multipole parameters from perylene for improved estimation of molecular vibrations in naphthalene and anthracene , 1991 .

[13]  R. Wiest,et al.  Electron distributions in peptides and related molecules. 1. An experimental and theoretical study of N-acetyl-L-tryptophan methylamide. , 1991, Acta crystallographica. Section B, Structural science.

[14]  April Brown,et al.  A model study of the κ-refinement procedure for fitting valence electron densities , 1991 .

[15]  Electrostatic properties of cytosine monohydrate from diffraction data. , 1990, Acta crystallographica. Section B, Structural science.

[16]  Marc Bénard,et al.  A program system for ab initio mo calculations on vector and parallel processing machines I. Evaluation of integrals , 1990 .

[17]  M. Eisenstein Static deformation densities for cytosine and adenine. , 1988, Acta crystallographica. Section B, Structural science.

[18]  M. Spackman,et al.  Electrostatic potential in dehydrated sodium zeolite A from low-resolution x-ray diffraction data , 1988 .

[19]  M. Spackman,et al.  Energies of molecular interactions from bragg diffraction data , 1988 .

[20]  C. Gatti,et al.  A Low-Temperature (23 K) Study of L-alanine: Topological Properties of Experimental and Theoretical Charge Distributions , 1988 .

[21]  H. Weber,et al.  Structure and charge density of the 1:1 complex of thiourea with parabanic acid at 298 K , 1987 .

[22]  R. Blessing Data Reduction and Error Analysis for Accurate Single Crystal Diffraction Intensities , 1987 .

[23]  Claude Lecomte,et al.  Electron density studies of porphyrins and phthalocyanines. 5. Electronic ground state of iron(II) tetraphenylporphyrin bis(tetrahydrofuran) , 1986 .

[24]  M. Rohmer Electronic ground state of iron(II)porphyrin. Ab initio SCF and CI calculations and computed electron deformation densities , 1985 .

[25]  S. Swaminathan,et al.  Electrostatic properties of phosphorylethanolamine at 123 K from crystal diffraction , 1984 .

[26]  R. Stewart,et al.  Theoretical and experimental studies of the charge density in urea , 1984 .

[27]  Hanno Essén,et al.  The characterization of atomic interactions , 1984 .

[28]  J. Dunitz,et al.  The absence of bonding electron density in certain covalent bonds as revealed by x-ray analysis , 1983 .

[29]  P. Coppens,et al.  Experimental charge density study of dicobalt octacarbonyl and comparison with theory , 1983 .

[30]  P. Coppens,et al.  Generalized relations between d-orbital occupancies of transition-metal atoms and electron-density multipole population parameters from X-ray diffraction data , 1983 .

[31]  J. Epstein,et al.  The charge density in imidazole by X-ray diffraction at 103 and 293 K , 1982 .

[32]  D. Feil,et al.  Electrostatic molecular interaction from X-ray diffraction data. I. Development of the method; test on pyrazine , 1981 .

[33]  R. Stewart On the mapping of electrostatic properties from bragg diffraction data , 1979 .

[34]  Y. W. Yang,et al.  Net atomic charges and molecular dipole moments from spherical‐atom X‐ray refinements, and the relation between atomic charge and shape , 1979 .

[35]  Philip Coppens,et al.  Testing aspherical atom refinements on small-molecule data sets , 1978 .

[36]  B. Rees Errors in deformation‐density and valence‐density maps: the scale‐factor contribution , 1978 .

[37]  F. L. Hirshfeld Bonded-atom fragments for describing molecular charge densities , 1977 .

[38]  F. L. Hirshfeld XVII. Spatial Partitioning of Charge Density , 1977 .

[39]  E. Stevens,et al.  Electron density distribution of the azide ion. Quantitative comparison of theoretical calculations with experimental measurements , 1977 .

[40]  R. Stewart Electron population analysis with rigid pseudoatoms , 1976 .

[41]  P. Coppens,et al.  Charge density studies below liquid nitrogen temperature. II. Neutron analysis of p‐nitropyridine N‐oxide at 30 K and comparison with X‐ray results , 1976 .

[42]  B. Rees Variance and covariance in experimental electron density studies, and the use of chemical equivalence , 1976 .

[43]  R. Stewart Electron population analysis with generalized x‐ray scattering factors: Higher multipoles , 1973 .

[44]  F. L. Hirshfeld Difference densities by least-squares refinement: fumaramic acid , 1971 .

[45]  R. Stewart Generalized X-Ray Scattering Factors , 1969 .