This is an archive copy of the IUCr web site dating from 2008. For current content please visit https://www.iucr.org.
Recent charge density publications
These publications have been selected by Mark Spackman and reflect his travels through the vast recent literature. Every attempt will be made to keep this up to date, but it is recognised that will be ultimately impossible! Suggestions for inclusion will be gratefully accepted.
2000
Use of x-ray charge densities in the calculation of intermolecular interactions and lattice energies. Application to glycylglycine, DL-histidine, and DL-proline and comparison with theory, Y. A. Abramov, A. Volkov, G. Wu & P. Coppens, Journal of Physical Chemistry B, 104, 2183-2188 (2000).
Experimental, Hartree-Fock, and density-functional theory investigations of the charge density, dipole moment, electrostatic potential and electric field gradients in L-asparagine monohydrate, W. D. Arnold et al., Journal of the American Chemical Society, 122, 4708-4717 (2000).
Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate, F. Benabicha, V. Pichon-Pesme, C. Jelsch, C. Lecomte & A. Khmou, Acta Crystallographica Section B, 56, 155-165 (2000).
Experimental electron density analysis of Mn2(CO)10: metal-metal and metal-ligand bond characterization, R. Bianchi, G. Gervasio & D. Marabello, Inorganic Chemistry, 39, 2360-2366 (2000).
Dynamics of molecules in crystals from multi-temperature anisotropic displacement parameters. Part I: Theory., H. B. Bürgi & S. C. Capelli, Acta Crystallographica Section A, 56, 403-412 (2000).
Anharmonicity in anisotropic displacement parameters, H. B. Bürgi, S. C. Capelli & H. Birkedal, Acta Crystallographica Section A, 56, 425-435 (2000).
Dynamics of molecules in crystals from multi-temperature anisotropic displacement parameters. II. Application to benzene (C6D6) and urea (OC(NH)2), S. C. Capelli, M. Förtsch & H. B. Bürgi, Acta Crystallographica Section A, 56, 413-424 (2000).
Ab initio calculation of experimental structure factors for Ni(NH3)4(NO2)2, G. S. Chandler, B. N. Figgis & Z. Li, Physical Chemistry Chemical Physics, 2, 3743-3751 (2000).
Extracting charge density distributions from diffraction data: A model study on urea, R. Y. de Vries, D. Feil & V. G. Tsirelson, Acta Crystallographica Section B, 56, 118-123 (2000).
Experimental charge density of a-glycine at 23 K, R. Destro, P. Roversi, M. Barzaghi & R. E. Marsh, Journal of Physical Chemistry A, 104, 1047-1054 (2000).
Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bonds, E. Espinosa & E. Molins, Journal of Chemical Physics, 113, 5686-5694 (2000).
Atomic radii from electron densities, B. E. Etschmann & E. N. Maslen, Australian Journal of Physics, 53, 317-332 (2000).
Atoms in crystals - from experimental charge densities, C. Flensburg & D. Madsen, Acta Crystallographica Section A, 56, 24-28 (2000).
Electron density of CaNi2Si2 studied using synchrotron x-ray diffraction and first-principles calculations, G. Gavoille et al., Journal of Physics: Condensed Matter, 12, 2667-2679 (2000).
X-ray study of deformation density and spontaneous polarization in ferroelectric NaNO2, T. Gohda, M. Ichikawa, T. Gustafsson & I. Olovsson, Acta Crystallographica Section B, 56, 11-16 (2000).
An experimental charge density study of aliphatic dicarboxylic acids, R. S. Gopalan, P. Kumaradhas, G. U. Kulkarni & C. N. R. Rao, Journal of Molecular Structure, 521, 97-106 (2000).
Molecular geometry versus crystal packing in N-methyl-N-(2-nitrophenyl) cinnamanilide: an experimental charge density study, R. S. Gopalan, G. U. Kulkarni, E. Subramanian & S. Renganayaki, Journal of Molecular Structure, 524, 169-178 (2000).
Towards the charge density study of proteins: a room-temperature scorpion-toxin structure at 0.96 Å resolution as a first test case, D. Housset et al., Acta Crystallographica Section D, 56, 151-160 (2000).
Accurate protein crystallography at ultra-high resolution: Valence electron distribution in crambin, C. Jelsch et al., Proceedings of the National Academy of Sciences of the USA, 97, 3171-3176 (2000).
Electron density distributions and bonded interactions for the fibrous zeolites natrolite, mesolite and scolecite and related materials, A. Kirfel & G. V. Gibbs, Phys. Chem. Minerals, 27, 270-284 (2000).
Topological analysis of experimental electron densities. 3. Potassium hydrogen(+)-tartrate at 15 K, T. Koritsanszky, D. Zobel & P. Luger, Journal of Physical Chemistry A, 104, 1549-1556 (2000).
Experimental and theoretical electronic charge densities in molecular crystals, G. U. Kulkarni, R. S. Gopalan & C. N. R. Rao, Journal of Molecular Structure, 500, 339-362 (2000).
Accurate structure factor measurements using high-energy synchrotron radiation: a test on cuprite, Cu2O, T. Lippmann & J. R. Schneider, Journal of Applied Crystallography, 33, 156-167 (2000).
Evaluation of the solid state dipole moment and pyroelectric coefficient of phosphangulene by multipolar modeling of x-ray structure factors, G. K. H. Madsen, F. C. Krebs, B. Lebech & L. F.K., Chemistry - A European Journal, 6, 1797-1804 (2000).
Charge densities from high-resolution synchrotron x-ray diffraction experiments, P. R. Mallinson et al., Journal of Synchrotron Radiation, 7, 160-166 (2000).
Infinite, undulating chains of intermolecularly hydrogen bonded (E,E)-2,2-dimethylcyclohexane-1,3-dione dioximes in the solid state. A single crystal x-ray, charge density distribution and spectroscopic study, A. W. Marsman et al., Journal of the Chemical Society. Perkin Transactions 2, 501-510 (2000).
Bonding without ionisation, E. N. Maslen & B. E. Etschmann, Australian Journal of Physics, 53, 299-316 (2000).
Molecular surfaces from the promolecule: A comparison with Hartree-Fock ab initio electron density surfaces, A. S. Mitchell & M. A. Spackman, Journal of Computational Chemistry, 21, 933-942 (2000).
Information theory, atoms in molecules, and molecular similarity, R. F. Nalewajski & R. G. Parr, Proceedings of the National Academy of Sciences USA, 97, 8879-8882 (2000).
Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate, V. Pichon-Pesme, H. Lachekar, M. Souhassou & C. Lecomte, Acta Crystallographica Section B, 56, 728-737 (2000).
Molecular ecognition in the solid state: topology of experimental and theoretical charge densities for tetrasulfur tetranitride, W. Scherer et al., Chemical Communications, 635-636 (2000).
Electron density of KNiF3: analysis of the atomic interactions, V. Tsirelson, Y. Ivanov, E. Zhurova, V. Zhurov & K. Tanaka, Acta Crystallographica Section B, 56, 197-203 (2000).
Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density, A. Volkov, C. Gatti, Y. Abramov & P. Coppens, Acta Crystallographica, Section A, 56, 252-258 (2000).
On the origin of topological differences between experimental and theoretical charge densities, A. Volkov, Y. Abramov, P. Coppens & C. Gatti, Acta Crystallographica, Section A, 56, 332-339 (2000).
On closed-shell interactions, polar covalences, d shell holes, and direct images of orbitals: The case of cuprite, S.-G. Wang & W. H. E. Schwarz, Angew. Chem. Int. Ed., 39, 1757-1762 (2000).
Bonding in phosphorus ylides: topological analysis of experimental charge density distribution in triphenylphosphonium benzylide, D. S. Yufit, J. A. K. Howard & M. G. Davidson, Journal of the Chemical Society. Perkin Transactions 2, 249-253 (2000).
Electron density and atomic displacements in KTaO3, E. A. Zhurova, Y. Ivanov, V. Zavodnik & V. Tsirelson, Acta Crystallographica Section B, 56, 594-600 (2000).
1999
On the evaluation of molecular dipole moments from multipole refinement of x-ray diffraction data, Y. A. Abramov, A. V. Volkov & P. Coppens, Chemical Physics Letters, 311, 81-86 (1999).
Evidence for electron density features that accompany the noble gases solidification, R. Boese et al., Journal of Physical Chemistry A, 103, 6209-6213 (1999).
Molecular fragment electric moments derived from the fit of the experimental electrostatic potential. Application to the water molecule, N. Bouhmaida, N. E. Ghermani, C. Lecomte & A. Thalal, Acta Crystallographica Section A, 55, 729-738 (1999).
Dynamic processes and disorder in materials as seen by temperature dependent diffraction experiments, H. B. Buergi & S. C. Capelli. in Implications of Molecular and Materials Structure for New technologies (eds. Howard, J. A. K., Allen, F. H. & Shields, G. P.) 45-58, Kluwer Academic: Amsterdam (1999).
Dynamic processes and disorder in crystal structures as seen by temperature-dependent diffraction experiments, H. B. Bürgi & M. Förtsch, Journal of Molecular Structure, 485-486, 457-463 (1999).
Experimental charge densities and intermolecular interactions: electrostatic and topological analysis of D,L-histidine, P. Coppens et al., Journal of the American Chemical Society, 121, 2585-2593 (1999).
On the errors in molecular dipole moments derived from accurate diffraction data, P. Coppens, A. Volkov, Y. Abramov & T. Koritsanszky, Acta Crystallographica Section A, 55, 965-967 (1999).
CCD charge density study on crystals with large unit cell parameters: The case of hexagonal L-cystine, S. Dahaoui, V. Pichon-Pesme, J. A. K. Howard & C. Lecomte, Journal of Physical Chemistry A, 103, 6240-6250 (1999).
Charge density study of N-acetyl-L-tyrosine ethyl ester monohydrate derived from CCD area detector data, S. Dahaoui, C. Jelsch, J. A. K. Howard & C. Lecomte, Acta Crystallographica Section B, 55, 226-230 (1999).
Topological analysis of the electron density in hydrogen bonds, E. Espinosa, M. Souhassou, H. Lachekar & C. Lecomte, Acta Crystallographica Section B, 55, 563-572 (1999).
Experimental electron density overlapping in hydrogen bonds: topology vs. energetics, E. Espinosa, C. Lecomte & E. Molins, Chemical Physics Letters, 300, 745-748 (1999).
Fast experiments for charge density determination: Topological analysis and electrostatic potentials of the amino acids L-Asn, DL-Glu, DL-Ser and L-Thr, R. Flaig et al., Angewandte Chemie International Edition in English, 38, 1397-1400 (1999).
The electrostatic properties of water molecules in condensed phases: an ab initio study, L. Delle Sitte, A. Alavi & R. M. Lynden-Bell, Molecular Physics, 96, 1683-1693 (1999).
Lattice dynamical Debye-Waller factor for silicon, C. Flensburg & R. F. Stewart, Physical Review B, 60, 284-291 (1999).
Peculiar covalent bonds in a-rhombohedral boron, M. Fujimori et al., Physical Review Letters, 82, 4452-4455 (1999).
Electrons seen in orbit, C. J. Humphreys, Nature, 401, 21-22 (1999).
Electron density and electrostatic potential of KNiF3: multipole, orbital and topological analyses of vacuum-camera-imaging plate and four-circle diffractometer data, Y. Ivanov, E. A. Zhurova, V. V. Zhurov, K. Tanaka & V. Tsirelson, Acta Crystallographica Section B, 55, 923-930 (1999).
Accurate charge density in days - use of synchrotrons, image plates and very low temperatures, B. B. Iversen et al., Acta Crystallographica Section B, 55, 363-374 (1999).
Topological analysis of the experimental electron density of diisocyanomethane at 115 K, B. Koritsanskky, J., D. Lentz, P. Luger, G. Perpetuo & M. Röttger, Chem. Eur. J., 5, 3413-3420 (1999).
The use of CCD area detectors in charge density research. Application to a mineral compound: the a-spodumene LiAl(SiO3)2, S. Kuntzinger, S. Dahaoui, N. E. Ghermani, C. Lecomte & J. A. K. Howard, Acta Crystallographica Section B, 55, 867-881 (1999).
Electron density distribution and Madelung potential in a-spodumene LiAl(SiO3)2, from two-wavelength high-resolution x-ray diffraction data, S. Kuntzinger & N. E. Ghermani, Acta Crystallographica Section B, 55, 273-284 (1999).
Charge density distribution in the "proton sponge" compound 1,8-bis(dimethylamino)naphthalene, P. R. Mallinson, K. Wozniak, C. C. Wilson, K. L. McCormack & D. S. Yufit, Journal of the American Chemical Society, 121, 4640-4646 (1999).
Electron density in ammonium dihydrogen phosphate: non-uniqueness of the multipolar model in simple inorganic structures, N. Pérès, A. Boukhris, M. Souhassou, G. Gavoille & C. Lecomte, Acta Crystallographica Section A, 55, 1038-1048 (1999).
Charge density in NiCl2.4H2O at 295 and 30 K, H. Ptasiewicz-Bak, I. Olovsson & G. J. McIntyre, Acta Crystallographica Section B, 55, 830-840 (1999).
Topological analysis of experimental electron densities, M. Souhassou & R. H. Blessing, Journal of Applied Crystallography, 32, 210-217 (1999).
Hydrogen bond energetics from topological analysis of experimental electron densities: Recognising the importance of the promolecule, M. A. Spackman, Chemical Physics Letters, 301, 425-429 (1999).
Infuence of intermolecular interactions on multipole-refined electron densities, M. A. Spackman, P. G. Byrom, M. Alfredsson & K. Hermansson, Acta Crystallographica, Section A, 55, 30-47 (1999).
Electron density based calculations of intermolecular energy: case of urea, K. Y. Suponitsky, V. G. Tsirelson & D. Feil, Acta Crystallographica Section A, 55, 821-827 (1999).
Direct observation of orbital disorder in manganites by MEM charge density study, M. Takata, E. Nishibori, K. Kata, M. Sakata & Y. Moritomo, Journal of the Physical Society of Japan, 68, 2190-2193 (1999).
X-ray charge density study of p-amino-p'-nitrobiphenyl at 20 K using a CCD area detector and synchrotron radiation: a very large dipole moment enhancement in the solid state, A. Volkov, G. Wu & P. Coppens, Journal of Synchrotron Radiation, 6, 1007-1015 (1999).
The search for homoaromatic semibullvalenes. 6. X-ray structure and charge density studies of 1.5-dimethyl-2,4,6,8-semibullvalenetetracarboxylic dianhydride in the temperature range 123 - 15 K, R. V. Williams, V. R. Gadgil, P. Luger, T. Koritsanszky & M. Weber, Journal of Organic Chemistry, 64, 1180-1190 (1999).
Electron density study of urea using TDS-corrected x-ray diffraction data: quantitative comparison of experimental and theoretical results, V. Zavodnik, A. Stash, V. Tsirelson, R. De Vries & D. Feil, Acta Crystallographica Section B, 55, 45-54 (1999).
The change in the x-ray dipole moment as a quantitative measure of the polarizing effect of the molecular environment: application to a complex of p-amino-p'-nitrobiphenyl with triphenylene oxide, Y. Zhang & P. Coppens, Chemical Communications, 2425-2426 (1999).
Electron density study of KNiF3 by the vaccum-camera-imaging plate method, E. A. Zhurova, V. V. Zhurov & K. Tanaka, Acta Crystallographica Section B, 55, 917-922 (1999).
Direct observation of d-orbital holes and Cu-Cu bonding in Cu2O, J. M. Zuo, M. Kim, M. O'Keeffe & J. C. H. Spence, Nature, 401, 49-52 (1999).
1998
Experimental charge density and neutron structural study of cis-HMn(CO)4PPh3" Comprehensive analysis of chemical bonding and evidence for a C-H...H-Mn hydrogen bond, Y. A. Abramov, L. Brammer, W. T. Klooster & R. M. Bullock, Inorganic Chemistry, 37, 6317-6328 (1998).
Experimental electron density study of 4-cyanoimidazolium-5-olate at 120 K, R. Bianchi, G. Gervasio & G. Viscardi, Acta Crystallographica, Section B, 54, 66-72 (1998).
Crystallography of molecular excited states. Transition-metal nitrosyl complexes and the study of transient species, P. Coppens, D. V. Fomitchev, M. D. Carducci & C. K., Journal of the Chemical Society. Dalton Transactions, 865-872 (1998).
Charge density studies at the turn of the century, P. Coppens, Acta Crystallographica Section A, 54, 779-788 (1998).
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities, E. Espinosa, E. Molins & C. Lecomte, Chemical Physics Letters, 285, 170-173 (1998).
X-ray - neutron study of the electron density in diammoium hexaaquairon(II) disulfate-d20 at 10.5 K and the success of ligand field modelling, B. N. Figgis, A. N. Soboleve, D. M. Young, A. J. Schultz & P. A. Reynolds, Journal of the American Chemical Society, 120, 8715-8723 (1998).
Topological analysis of the experimental electron densities of amino acids. 1. D,L-aspartic acid at 20 K, R. Flaig, T. Koritsanszky, D. Zobel & P. Luger, Journal of the American Chemical Society, 120, 2227-2238 (1998).
Towards extinction-free experimental diffraction data on Al2O3, H. Graafsma et al., Acta Crystallographica, Section B, 54, 193-195 (1998).
Topological analysis of the electron density distribution of bis(diiminosuccinonitrilo)nickel, Ni(C4N4H2)2: Comparison between experiment and theory, T.-S. Hwang & Y. Wang, Journal of Physical Chemistry A, 102, 3726-3731 (1998).
Experimental electron density study of NaH2PO4, M. Ichikawa, T. Gustafsson & I. Olovsson, Acta Crystallographica, Section B, 54, 29-34 (1998).
Electron density distribution in a 1,2-difluorinated cubane derivative, H. Irngartinger & S. Strack, Journal of the American Chemical Society, 120, 5818-5819 (1998).
Wavefunction for beryllium from x-ray diffraction data, D. Jayatilaka, Physical Review Letters, 80, 798-801 (1998).
Transferability of multipole charge density parameters: Application to very high resolution oligopeptide and protein structures, C. Jelsch, V. Pichon-Pesme, C. Lecomte & A. Aubry, Acta Crystallographica Section D, 54, 1306-1318 (1998).
Accurate experimental electronic properties of DL-proline monohydrate obtained within 1 day, T. Koritsánszky et al., Science, 279, 356-358 (1998).
Charge density study of the polymorphs of p-nitrophenol, G. U. Kulkarni, K. P. & C. N. R. Rao, Chemistry of Materials, 10, 3498-3505 (1998).
Distribution and topology of the electron density in an aluminosilicate compound from high-resolution x-ray diffraction data: the case of scolecite, S. Kuntzinger, N. E. Ghermani, Y. Dusausoy & C. Lecomte, Acta Crystallographica Section B, 54, 819-833 (1998).
A test of the suitability of CCD area detectors for accurate electron density studies, P. Macchi, D. M. Proserpio, A. Sironi, R. Soave & R. Destro, Journal of Applied Crystallography, 31, 583-588 (1998).
Properties of the experimental crystal charge density of methylammonium hydrogen maleate. A salt with a very short intramolecular O-H-O hydrogen bond, D. Madsen, C. Flensburg & S. Larsen, Journal of Physical Chemistry A, 102, 2177-2188 (1998).
Topological analysis of the charge density in short intramolecular O-H...O hydrogen bonds. Very low temperature X-ray and neutron diffraction study of benzoylacetone, G. K. H. Madsen et al., Journal of the American Chemical Society, 120, 10040-10045 (1998).
Charge density studies using CCD detectors: Oxalic acid at 100 K revisited, A. Martin & A. A. Pinkerton, Acta Crystallographica, Section B, 54, 471-477 (1998).
Hirshfeld surfaces: A new tool for visualising and exploring molecular crystals, J. J. McKinnon, A. S. Mitchell & M. A. Spackman, Chem. Eur. J., 4, 2136-2141 (1998).
Visualising intermolecular interactions in crystals: naphthalene vs terephthalic acid, J. J. McKinnon, A. S. Mitchell & M. A. Spackman, Chemical Communications, 2071-2072 (1998).
Comparative study on electron density distribution of superconducting YBa2Cu3O6.9 and non-superconducting YBa2Cu3O6.0, K. Nakanishi et al., Advances in Superconductivity, X, in press (1998).
Relevance of charge density measurements for high-precision calculations, C. Petrillo, F. Sacchetti & G. Mazzone, Acta Crystallographica, Section A, 54, 468-480 (1998).
Experimental Charge Density and Electrostatic Potential of Triglycine, V. Pichon-Pesme & C. Lecomte, Acta Crystallographica, Section B, 54, 485-493 (1998).
Structure, charge and spin density in Na2Ni(CN)4.3H2O at 295 K and 30 K, H. Ptasiewicz-Bak, I. Olovsson & G. J. McIntyre, Acta Crystallographica, Section B, 54, 600-612 (1998).
The electron distribution in the nonlinear optical material 2-amino-5-nitropyridinium dihydrogen phosphate, A. Puig-Molina, A. Alvarez-Larena, J. F. Piniella, S. T. Howard & F. Baert, Structural Chemistry, 9, 395-402 (1998).
Neutron and x-ray diffraction study of the thermal motion in K2PtCl6 as a function of temperature, J. Schefer et al., Acta Crystallographica, Section B, 54, 121-128 (1998).
Characterization of the short strong hydrogen bond in benzoylacetone by ab initio calculations and accurate diffraction experiments. Implications for the electronic nature of low-barrier hydrogen bonds in enzymatic reactions, B. Schiott, B. B. Iversen, G. K. H. Madsen & T. C. Bruice, Journal of the American Chemical Society, 120, 12117-12124 (1998).
Electric field induced electron density response of GaAs and ZnSe, J. Stahn, A. Pucher, T. Geue, A. Daniel & U. Pietsch, Europhys. Lett., ??, ?? (1998).
X-ray and electron diffraction study of MgO, V. G. Tsirelson et al., Acta Crystallographica, Section B, 54, 8-17 (1998).
Critical points in a crystal and procrystal, V. Tsirelson et al., Strcutural Chemistry, 9, 249-254 (1998).
1997
A topological analysis of charge densities in diamond, silicon and germanium crystals, Y. A. Abramov & F. P. Okamura, Acta Crystallographica, Section A, 53, 187-198 (1997).
On the possibility of kinetic energy density evaluation from the experimental electron density distribution, Y. A. Abramov, Acta Crystallographica, Section A, 53, 264-272 (1997).
Secondary interactions and bond critical points in ionic crystals, Y. Abramov, Journal of Physical Chemistry A, 101, 5725-5728 (1997).
Molecular crystal structure and electron density distribution in the crystal of pentaethyl-1,5-dicarba-closo-pentaborane [C2B3(Et)5] at 120 K, M. Antipin, R. Boese, D. Bläser & A. Maulitz, Journal of the American Chemical Society, 119, 326-333 (1997).
Electrostatic potential distribution in MnO, A. S. Avilov, R. Kitanakh & V. G. Tsirelson, Crystallography Reports, 42, 603-607 (1997).
Spin density maps for the ferrimagnetic chain compound MnCu(pba)(H2O))3.2H2O (pba=1,2-propylenebis(oxamato)): Polarized neutron diffraction and theoretical studies, V. Baron et al., Journal of the American Chemical Society, 119, 3500-3506 (1997).
Single crystal structure and electron density distribution of ammonia at 160 K on the basis of x-ray diffraction data, R. Boese et al., Journal of Physical Chemistry B, 101, 5794-5799 (1997).
The _ extent of the reflection range in the oscillation method according to the mosaicity-cap model, R. Bolotovsky & P. Coppens, Journal of Applied Crystallography, 30, 65-70 (1997).
The 'seed-skewness' method for integration of peaks on imaging plates II. Analysis of bias due to finite size of the peak mask and treatment of _1-_2 splitting, R. Bolotovsky & P. Coppens, Journal of Applied Crystallography, 30, 244-253 (1997).
SPIN DENSITY IN AN ENAMINOCETONE NITROXIDE COPPER COMPLEX, M. Bonnet et al., Molecular Crystals & Liquid Crystals Science & Technology Section A-Molecular Crystals & Liquid Crystals., 305, 401-414 (1997).
Modelling electrostatic potential from experimentally determined charge densities. II. Total potential, N. Bouhmaida, N. Ghermani, C. Lecomte & A. Thalal, Acta Crystallographica, Section A, 53, 556-563 (1997).
Diffraction studies of photoexcited crystals: Metastable nitrosyl-linkage isomers of sodium nitroprusside, M. D. Carducci, M. R. Pressprich & P. Coppens, Journal of the American Chemical Society, 119, 2669-2678 (1997).
The use of neutrons in the analysis of the non-linear optical phenomenon, J. M. Cole, B. Dorner, J. A. K. Howard & G. J. McIntyre, Physica B, 234-236, 922-924 (1997).
X-Ray Charge Densities and Chemical Bonding, P. Coppens, Oxford University Press: New York, 1997.
Evaluation of the 'seed-skewness' method of peak integration, A. Darovsky & V. Kezerashvili, Journal of Applied Crystallography, 30, 128-132 (1997).
Electron density study of the one-dimensional organic metal bis(thiodimethylene)-tetrathiafulvalene tetracyanoquinodimethane, E. Espinosa, E. Molins & C. Lecomte, Physical Review B, 56, 1820-1833 (1997).
Experimental electron density study of 1,2,4-triazole at 15 K. A comparison with ab initio calculations, P. Fuhrmann, T. Koritsanszky & P. Luger, Zeitschrift für Kristallographie, 212, 213-220 (1997).
Structural aspects of cyclopropyl conjugation: experimental studies and ab initio calculations, T. Haumann, R. Boese, S. Kozhushkov, K. Rauch & A. De Meijere, Liebigs Ann./Recueil, 2047-2053 (1997).
Structural aspects of cyclopropyl homoconjugation: experimental studies and ab initio calculations, T. Haumann, J. Benet-Buchholz, F.-G. Klärner & R. Boese, Liebigs Ann./Recueil, 1429-1435 (1997).
Electron density in YTiO3, J. R. Hester, K. Tomimoto, H. Noma, F. P. Okamura & J. Akimitsu, Acta Crystallographica, Section B, 53, 739-744 (1997).
POLARIZED NEUTRON STUDIES OF CENISN, A. Hiess et al., Journal of Physics-Condensed Matter, 9, 9321-9332 (1997).
Potential-locality constraint in determining an idempotent density matrix from diffraction experiment, A. Holas & N. H. March, Physical Review B, 55, 9422-9431 (1997).
Synchrotron x-ray studies of LiNbO3 and LiTaO3, R. Hsu, E. N. Maslen, D. Du Boulay & N. Ishizawa, Acta Crystallographica, Section B, 53, 420-428 (1997).
Errors in maximum-entropy charge density distributions obtained from diffraction data, B. B. Iversen, J. L. Jensen & J. Danielsen, Acta Crystallographica, Section A, 53, 376-387 (1997).
X-ray-neutron diffraction study of the electron density distribution in trans-tetraaminenitronickel(II) at 9K: transition metal bonding and topological analysis, B. B. Iversen, F. K. Larsen, B. N. Figgis & P. A. Reynolds, Journal of the Chemical Society. Dalton Transactions, 2227-2240 (1997).
Change in crystal structure and electron density by introducing oxygen in YBa2Cu3Oy single crystal, W.-J. Jang et al., Journal of Solid State Chemistry, 130, 42-47 (1997).
An observation of electron density distribution of Fe3O4, Y. Kino, K. Yamamoto, F. Okamura & K. Shiratori, Journal de Physique IV France, Colloque, C1, 587-588 (1997).
_/2 contamination in charge-coupled-device area detector data, K. Kirschbaum, A. Martin & A. A. Pinkerton, Journal of Applied Crystallography, 30, 514-516 (1997).
Electron density distribution in LiB3O5 at 293 K, C. Le Hénaff, N. K. Hansen, J. Protas & G. Marnier, Acta Crystallographica, Section B, 53, 870-879 (1997).
A charge density analysis of cationic and anionic hydrogen bonds in a "proton sponge" complex, P. R. Mallinson, K. Wozniak, G. T. Smith & K. L. McCormack, Journal of the American Chemical Society, 119, 11502-11509 (1997).
Experimental and theoretical studies of the charge density distribution in E-tetraethyl-1,4,-diammoniumbut-2-ene.2PF6, K. L. McCormack et al., Acta Crystallographica, Section B, 53, 181-187 (1997).
Charge density distribution in alkaline-earth cuprates with one- or two-dimensional arrangements of Cu-O, K. Nakanishi et al., Physica C, 282-287, 971-972 (1997).
Charge density in orthorhombic NiSO4.7H2O at room temperature and 25 K, H. Ptasiewicz-Bak, I. Olovsson & G. J. McIntyre, Acta Crystallographica, Section B, 53, 325-336 (1997).
Covalence and spin polarisation in tetraphenylarsonium tetrachlorodinitridotechnetate(VI) studied by polarised neutron diffraction, P. A. Reynolds, B. N. Figgis, J. B. Forsyth & F. Tasset, Journal of the Chemical Society. Dalton Transactions, 1447-1453 (1997).
Radial distribution of electron density in magnetite, Fe3O4, S. Sasaki, Acta Crystallographica, Section B, 53, 762-766 (1997).
Electron density study of spinels: Zinc chromium oxide, H. Sawada, Materials Research Bulletin, 32, 873-879 (1997).
Electron density study of garnets: Z3Ga5O12, Z=Nd,Sm,Gd,Tb, H. Sawada, Journal of Solid State Chemistry, 132, 300-307 (1997).
Electron density study of garnets: Ca3(Cr,Al)2Si3O12, H. Sawada, Journal of Solid State Chemistry, 132, 432-433 (1997).
Single-crystal and powder neutron diffraction investigations of thermal motions in K2PtCl6 as a function of temperature, J. Schefer et al., Physica B, 236, 137-138 (1997).
SPIN DENSITIES IN MAGNETIC MOLECULAR COMPOUNDS, J. Schweizer, Physica B, 234, 772-779 (1997).
Experimental determination of the electron density topology in a non-centrosymmetric transition metal complex: [Ni(H3L)][NO3][PF6] [H3L = N,N',N''-tris(2-hydroxy- 3-methylbutyl)-1,4,7-triazacyclononane], G. T. Smith et al., Journal of the American Chemical Society, 119, 5028-5034 (1997).
Experimental investigation of the bonding characteristics and charge distribution of a nitrogen ylide by high resolution x-ray diffraction, G. T. Smith, P. R. Mallinson, C. S. Frampton & J. A. K. Howard, Journal of the Chemical Society. Perkin Transactions 2, 1329-1333 (1997).
A novel definition of a molecule in a crystal, M. A. Spackman & P. G. Byrom, Chemical Physics Letters, 267, 215-220 (1997).
Retrieval of structure factor phases in noncentrosymmetric space groups. Model studies using multipole refinements, M. A. Spackman & P. G. Byrom, Acta Crystallographica, Section B, 53, 553-564 (1997).
Charge densities from x-ray diffraction data, M. A. Spackman, Ann. Rep. Prog. Chem., Sect. C, Phys. Chem., 94, 177-207 (1997).
Electron deformation density studies of perovskite compounds, A. Spasojevic-de Biré & J.-M. Kiat, Ferroelectrics, 199, 143-158 (1997).
Relativistic x-ray scattering factors for neutral atoms Z=1-54 from multi-configuration Dirac-Fock wavefunctions in the 0-12 Å-1 sin_/_ range, and six-gaussian analytical expressions in the 0-6 Å-1 range, Z. Su & P. Coppens, Acta Crystallographica, Section A, 53, 749-762 (1997).
4f-electron density distribution in crystals of CeB6 at 165 K and its analysis based on the crystal field theory, K. Tanaka, Y. Kato & Y. Onuki, Acta Crystallographica, Section B, 53, 143-152 (1997).
Electron density distribution in lithiophosphatite Li3PO4: Crystallochemical features of orthophosphates with hexagonal close packing, O. V. Yakubovich & V. S. Urusov, Crystallography Reports, 42, 261-268 (1997).
Charge density of hexagonal boron nitride using synchrotron radiation powder data by maximum entropy method, S. Yamamura, M. Takata & M. Sakata, Journal of Physics and Chemistry of Solids, 58, 177-183 (1997).
Charge density of MgO: Implications of precise new measurements for theory, J. M. Zuo, M. O'Keeffe, P. Rez & J. C. H. Spence, Physical Review Letters, 78, 4777-4780 (1997).
The theoretical charge density of silicon: experimental testing of exchange and correlation potentials, J. M. Zuo, P. Blaha & K. Schwarz, Journal of Physics: Condensed Matter, 9, 7541-7561 (1997).
