International Union of Crystallography (IUCr)

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Graph-set analysis of hydrogen-bond patterns in organic crystals
International Union of Crystallography (IUCr) - Tập 46 Số 2 - Trang 256-262 - 1990
Margaret C. Etter, John C. MacDonald, Joel Bernstein
Atom distributions in sigma phases. I. Fe and Cr atom distributions in a binary sigma phase equilibrated at 1063, 1013 and 923 K
International Union of Crystallography (IUCr) - Tập 39 Số 1 - Trang 20-28 - 1983
H. L. Yakel
Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database
International Union of Crystallography (IUCr) - Tập 41 Số 4 - Trang 244-247 - 1985
I. D. Brown, D. Altermatt
Structure of Ba4Nb14O23
International Union of Crystallography (IUCr) - Tập 49 Số 4 - Trang 626-631 - 1993
Gunnar Svensson, Jêkabs Grîns
Structures and phase transitions of B-Ta2O5 and Z-Ta2O5: two high-pressure forms of Ta2O5
International Union of Crystallography (IUCr) - Tập 56 Số 4 - Trang 659-665 - 2000
И. П. Зибров, В. П. Филоненко, Margareta Sundberg, Per‐Erik Werner
A sample of Ta2O5, ditantalum pentaoxide, heat-treated in a `toroid'-type high-pressure chamber at P = 8 GPa and T = 1470 K, was studied by X-ray powder diffraction and high-resolution transmission electron microscopy (HRTEM). Two high-pressure modifications of Ta2O... hiện toàn bộ
Applications of the Cambridge Structural Database to molecular inorganic chemistry
International Union of Crystallography (IUCr) - Tập 58 Số 3 - Trang 398-406 - 2002
A. Guy Orpen
Applications of the data in the Cambridge Structural Database (CSD) to knowledge acquisition and fundamental research in molecular inorganic chemistry are reviewed. Various classes of application are identified, including the derivation of typical molecular dimensions and their variability and transferability, the derivation and testing of theories of molecular structure and bonding, the i...... hiện toàn bộ
Effect of pressure on the crystal structure of α-glycylglycine to 4.7 GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure
International Union of Crystallography (IUCr) - Tập 62 Số 2 - Trang 310-320 - 2006
Stephen A. Moggach, David R. Allan, Simon Parsons, Lindsay Sawyer
The crystal structure of α-glycylglycine (α-GLYGLY) has been determined at room temperature at pressures between 1.4 and 4.7 GPa. The structure can be considered to consist of layers. The arrangement of molecules within each layer resembles the antiparallel β-sheet motif observed in proteins, except that in α-GLYGLY the motif is constructed through NH...O hydrogen bonds rather than covalen...... hiện toàn bộ
Effect of crystal packing on linkage isomerism in the [Pd(1,1,7,7-tetraethyldiethylenetriamine)(thiocyanato)]+ cation: structures of the hexafluorophosphate salt and of four crystal forms of the tetraphenylborate salt
International Union of Crystallography (IUCr) - Tập 40 Số 6 - Trang 595-606 - 1984
C.P. Brock, J.L. Huckaby, Thomas G. Attig
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test
International Union of Crystallography (IUCr) - Tập 67 Số 6 - Trang 535-551 - 2011
David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova, Екатерина В. Барташевич, S. X. M. Boerrigter, Doris E. Braun, Aurora J. Cruz‐Cabeza, Graeme M. Day, Raffaele Guido Della Valle, Gautam R. Desiraju, Bouke P. van Eijck, Julio C. Facelli, Marta B. Ferraro, Damián Grillo, Matthew Habgood, D.W.M. Hofmann, Fridolin Hofmann, K. V. Jovan Jose, P.G. Karamertzanis, Andrei V. Kazantsev, John Kendrick, L. N. Kuleshova, Frank J. J. Leusen, A. V. Maleev, Alston J. Misquitta, Sharmarke Mohamed, R. J. Needs, Marcus A. Neumann, Denis Nikylov, Anita M. Orendt, Rumpa Pal, Constantinos C. Pantelides, Chris J. Pickard, Louise S. Price, Sarah L. Price, Harold A. Scheraga, Jacco van de Streek, Tejender S. Thakur, Siddharth Tiwari, Elisabetta Venuti, I. K. Zhitkov
Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal str...... hiện toàn bộ
Novel tools for visualizing and exploring intermolecular interactions in molecular crystals
International Union of Crystallography (IUCr) - Tập 60 Số 6 - Trang 627-668 - 2004
Joshua J. McKinnon, Mark A. Spackman, Anthony S. Mitchell
A new way of exploring packing modes and intermolecular interactions in molecular crystals is described, using Hirshfeld surfaces to partition crystal space. These molecular Hirshfeld surfaces, so named because they derive from Hirshfeld's stockholder partitioning, divide the crystal into regions where the electron distribution of a sum of spherical atoms for the molecule (the promolecule)...... hiện toàn bộ
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