Search Results - "Motherwell, Sam"

COMPACK: a program for identifying crystal structure similarity using distances by Motherwell, Sam, Chisholm, James Alexander

“…A method is presented for comparing crystal structures to identify similarity in molecular packing environments. The relative position and orientation of…”
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Retrieval of Crystallographically-Derived Molecular Geometry Information by Bruno, Ian J, Cole, Jason C, Kessler, Magnus, Luo, Jie, Motherwell, W. D. Sam, Purkis, Lucy H, Smith, Barry R, Taylor, Robin, Cooper, Richard I, Harris, Stephanie E, Orpen, A. Guy

“…The crystallographically determined bond length, valence angle, and torsion angle information in the Cambridge Structural Database (CSD) has many uses…”
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Physical stability enhancement of theophylline via cocrystallization by Trask, Andrew V., Motherwell, W.D. Sam, Jones, William

“…The crystal form adopted by the respiratory drug theophylline was modified using a crystal engineering strategy in order to search for a solid material with…”
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Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules:  Atomic Multipoles versus Point Charges by Day, Graeme M, Motherwell, W. D. Sam, Jones, William

“…The lattice energies of predicted and known crystal structures for 50 small organic molecules with constrained (rigid) geometries have been calculated with a…”
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Structure of a 4-Nitroso-5-aminopyrazole and Its Salts:  Tautomerism, Protonation, and E/Z Isomerism by Holschbach, Marcus H, Sanz, Dionisia, Claramunt, Rosa M, Infantes, Lourdes, Motherwell, Sam, Raithby, Paul R, Jimeno, María Luisa, Herrero, David, Alkorta, Ibon, Jagerovic, Nadine, Elguero, José

“…The structures of 1-benzyl-4-nitroso-5-aminopyrazole (1) and its hydrochloride (1H + ) have been determined in the solid state and in solution in DMSO,…”
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An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures by Day, Graeme M, Chisholm, James, Shan, Ning, Motherwell, W. D. Sam, Jones, William

“…Lattice energy searches for theoretical low-energy crystal forms are presented for 50 small organic molecules, and we compare the experimentally observed…”
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A test of crystal structure prediction of small organic molecules by Lommerse, Jos P. M., Motherwell, W. D. Sam, Ammon, Herman L., Dunitz, Jack D., Gavezzotti, Angelo, Hofmann, Detlef W. M., Leusen, Frank J. J., Mooij, Wijnand T. M., Price, Sarah L., Schweizer, Bernd, Schmidt, Martin U., Van Eijck, Bouke P., Verwer, Paul, Williams, Donald E.

“…A collaborative workshop was held in May 1999 at the Cambridge Crystallographic Data Centre to test how well currently available methods of crystal structure…”
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Polymorphism of Scyllo-Inositol:  Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs by Day, Graeme M, van de Streek, Jacco, Bonnet, Arnaud, Burley, Jonathan C, Jones, William, Motherwell, W. D. Sam

“…We report on the crystal structures of two polymorphs of scyllo-inositol. Crystallization of this inositol initially failed to yield a single crystal suitable…”
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Crystal structure prediction of small organic molecules: a second blind test by Motherwell, W. D. Sam, Ammon, Herman L., Dunitz, Jack D., Dzyabchenko, Alexander, Erk, Peter, Gavezzotti, Angelo, Hofmann, Detlef W. M., Leusen, Frank J. J., Lommerse, Jos P. M., Mooij, Wijnand T. M., Price, Sarah L., Scheraga, Harold, Schweizer, Bernd, Schmidt, Martin U., Van Eijck, Bouke P., Verwer, Paul, Williams, Donald E.

“…The first collaborative workshop on crystal structure prediction (CSP1999) has been followed by a second workshop (CSP2001) held at the Cambridge…”
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Searching the Cambridge Structural Database for polymorphs by Van De Streek, Jacco, Motherwell, Sam

“…In order to identify all pairs of polymorphs in the Cambridge Structural Database (CSD), a method was devised to automatically compare two crystal structures…”
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Conformational variability of molecules in different crystal environments: a database study by Weng, Ze F., Motherwell, W. D. Sam, Allen, Frank H., Cole, Jacqueline M.

“…A methodology is described for analysing the Cambridge Structural Database (CSD) in terms of molecular conformations. Molecular species that have more than a…”
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Tormat: a program for the automated structural alignment of molecular conformations by Weng, Ze F., Motherwell, W. D. Sam, Cole, Jacqueline M.

“…A method is described which enables automated superimposition of molecular conformations by the matching of chemical graphs, allowing for topological symmetry…”
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GRX: a program to search the CSD for functional group exchanges by Van De Streek, Jacco, Motherwell, Sam

“…In order to establish the effect of exchanging one functional group by another on the crystal structure, one would like to be able to search the Cambridge…”
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Prediction of H-Bonding Motifs for Pyrazoles and Oximes Using the Cambridge Structural Database by Infantes, Lourdes, Motherwell, Sam

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A new algorithm for performing three-dimensional searches of the Cambridge Structural Database by Chisholm, James A., Motherwell, Sam

“…A search algorithm, 3DSEARCH, is presented that can readily identify challenging extended chemical queries from three‐dimensional molecular crystal structure…”
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An ab Initio Study of Observed and Hypothetical Polymorphs of Glycine by Chisholm, James A, Motherwell, Sam, Tulip, Paul R, Parsons, Simon, Clark, Stewart J

“…To investigate the merits of crystal structure prediction using ab initio computational techniques, we have used density functional (DFT) methods to…”
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An Experiment in Crystal Structure Prediction by Popular Vote by Day, Graeme M., Motherwell, W. D. Sam

“…The ability to identify the crystal structures of small molecules by visual inspection, given a list of computer-generated low-energy possibilities, has been…”
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Parameterization of the close packing of molecules in the unit cell by Pidcock, Elna, Motherwell, W. D. Sam

“…The box model of crystal packing describes unit cells in terms of a limited number of arrangements, or packing patterns, of molecular building blocks. Cell…”
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Computer retrieval and analysis of molecular geometry. 4. Intermolecular interactions by Murray-Rust, Peter, Motherwell, W. D. Sam

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Distribution of molecular centres in unit cells with respect to packing patterns by Pidcock, Elna, Motherwell, W. D. Sam

“…Packing patterns, a new description of the limited number of possible arrangements of molecular building blocks in a unit cell, were assigned to many thousands…”
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