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المؤلفون: Elia Schneider, Harald Oberhofer, Bouke P. van Eijck, Dennis M. Elking, Rafał Podeszwa, David P. McMahon, Angeles Pulido, Christina-Anna Gatsiou, Daniël T. de Jong, Constantinos C. Pantelides, D. W. M. Hofmann, Luca Iuzzolino, Artem R. Oganov, Chris J. Pickard, Marta B. Ferraro, Jan Gerit Brandenburg, Farren Curtis, Karsten Reuter, René de Gelder, Johannes Hoja, Yanchao Wang, Sharmarke Mohamed, Rona E. Watson, Graeme M. Day, Alston J. Misquitta, Wojciech Jankiewicz, Saswata Bhattacharya, Roberto Car, Richard I. Cooper, Murray G. Read, Marcus A. Neumann, Alexander Dzyabchenko, Katherine Cosburn, Álvaro Vázquez-Mayagoitia, Luca M. Ghiringhelli, Stefan Grimme, Alexandre Tkatchenko, Jian Lv, Jack Yang, Francesca Vacarro, Patrick McCabe, Herma M. Cuppen, L. N. Kuleshova, Joost A. van den Ende, Julio C. Facelli, Yanming Ma, Claire S. Adjiman, Krzysztof Szalewicz, Renu Chadha, Gilles A. de Wijs, Sarah L. Price, Frank J. J. Leusen, Mark E. Tuckerman, Noa Marom, Niek J. J. de Klerk, Manolis Vasileiadis, Richard J. Needs, Shigeaki Obata, Gabriel Ignacio Pagola, J.E. Campbell, Anthony M. Reilly, A. Daniel Boese, Qiang Zhu, Hsin-Yu Ko, Robert A. DiStasio, Rita Bylsma, Leslie Vogt, Hugo Meekes, Xiayue Li, Artëm E. Masunov, Colin R. Groom, John Kendrick, David H. Case, Pawanpreet Singh, Thomas S. Gee, Louise S. Price, Rebecca K. Hylton, Gregory P. Shields, Jason C. Cole, Michael P. Metz, Christoph Schober, Bartomeu Monserrat, Christopher R. Taylor, Hitoshi Goto, Isaac J. Sugden, Jonas Nyman, Peter J. Bygrave, Rui Guo, Albert M. Lund, Laszlo Fusti-Molnar, Sanjaya Lohani, Anita M. Orendt
المساهمون: Monserrat Sanchez, Bartomeu [0000-0002-4233-4071], Needs, Richard [0000-0002-5497-9440], Pickard, Christopher [0000-0002-9684-5432], Apollo - University of Cambridge Repository
المصدر: Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, pp. 439-459
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, 439-459
Acta Crystallographica Section B
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICETمصطلحات موضوعية: Ciencias Físicas, 02 engineering and technology, Solid State Chemistry, 010402 general chemistry, LATTICE ENERGIES, 01 natural sciences, crystal structure prediction, polymorphism, Analytical Chemistry, purl.org/becyt/ford/1 [https], lattice energies, Prediction methods, Materials Chemistry, Chloride salt, Cambridge Structural Database, Theoretical Chemistry, GeneralLiterature_REFERENCE(e.g.,dictionaries,encyclopedias,glossaries), Electronic Structure of Materials, Complement (set theory), Structure (mathematical logic), Chemistry, Metals and Alloys, Organic crystal, purl.org/becyt/ford/1.3 [https], 021001 nanoscience & nanotechnology, Atomic and Molecular Physics, and Optics, CRYSTAL STRUCTURE PREDICTION, POLYMORPHISM, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, Crystal structure prediction, Astronomía, Range (mathematics), Ranking, CAMBRIDGE STRUCTURAL DATABASE, 0210 nano-technology, Algorithm, CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf
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2Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test
المؤلفون: Marcus A. Neumann, Louise S. Price, Marta B. Ferraro, Harold A. Scheraga, Andrei V. Kazantsev, Damián A. Grillo, K. V. Jovan Jose, D. W. M. Hofmann, Julio C. Facelli, John Kendrick, Rumpa Pal, Chris J. Pickard, Graeme M. Day, Alston J. Misquitta, Panagiotis G. Karamertzanis, Aurora J. Cruz-Cabeza, Richard J. Needs, Stephan X. M. Boerrigter, Denis Nikylov, L. N. Kuleshova, Matthew Habgood, Frank J. J. Leusen, Jacco van de Streek, Constantinos C. Pantelides, Ilia K. Zhitkov, Sharmarke Mohamed, Doris E. Braun, David A. Bardwell, Fridolin Hofmann, Andrey V. Maleev, Claire S. Adjiman, Sarah L. Price, Yelena A. Arnautova, Gautam R. Desiraju, Raffaele Guido Della Valle, Tejender S. Thakur, Bouke P. van Eijck, Elisabetta Venuti, Siddharth Tiwari, Ekaterina V. Bartashevich, Anita M. Orendt
المساهمون: D.A. Bardwell, C.S. Adjiman, Y.A. Arnautova, E. Bartashevich, S.X.M. Boerrigter, D.E. Braun, A.J. Cruz-Cabeza, G.M. Day, R.G. Della Valle, G.R. Desiraju, B.P. van Eijck, J.C. Facelli, M.B. Ferraro, D. Grillo, M. Habgood, D.W.M. Hofmann, F. Hofmann, K.V.J. Jose, P.G. Karamertzani, A.V. Kazantsev, J. Kendrick, L.N. Kuleshova, F.J.J. Leusen, A.V. Maleev, A.J. Misquitta, S. Mohamed, R.J. Need, M.A. Neumann, D. Nikylov, A.M. Orendt, R. Pal, C.C. Pantelide, C.J. Pickard, L.S. Price, S.L. Price, H.A. Scheraga, J. van de Streek, T.S. Thakur, S. Tiwari, E. Venuti, I.K. Zhitkov, Simulation of Biomolecular Systems (HIMS, FNWI)
المصدر: Acta Crystallographica Section B: Structural Science
Acta Crystallographica. Section B-Structural Science, 67(6), 535-551. International Union of Crystallographyمصطلحات موضوعية: Models, Molecular, organic compound, Databases, Factual, polymorph, Complex system, Crystallographic data, Nanotechnology, 02 engineering and technology, 010402 general chemistry, Collaborative projects, Complex organic compounds, chemistry, Crystallography, X-Ray, 01 natural sciences, General Biochemistry, Genetics and Molecular Biology, crystal structure prediction, Organic molecules, Flexible molecules, Group (periodic table), X ray methods, Blind test, Hydrates, Organic Chemicals, Rigid molecules, Organic chemicals, Chemistry, Crystal structure, Cambridge, article, methodology, General Medicine, prediction, X ray crystallography, Molecules, 021001 nanoscience & nanotechnology, Research Papers, BLIND TEST, CRYSTAL STRUCTURE PREDICTION, 0104 chemical sciences, Crystal structure prediction, Range (mathematics), factual database, Density functional theory, chemical structure, 0210 nano-technology, Algorithm, Forecasting
وصف الملف: application/pdf; STAMPA
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المؤلفون: Bouke P. van Eijck
المصدر: Physical Chemistry Chemical Physics. 4:4789-4794
مصطلحات موضوعية: Maxima and minima, Crystallography, Global energy, Lattice energy, Chemistry, General Physics and Astronomy, Molecule, Crystal structure, Physical and Theoretical Chemistry, Excess energy, Molecular physics
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::5440a244ea7141ae2e3955d85f2a358a
https://doi.org/10.1039/b206088d -
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المؤلفون: Jan Kroon, Bouke P. van Eijck, Wijnand T. M. Mooij
المصدر: The Journal of Physical Chemistry B. 105:10573-10578
مصطلحات موضوعية: chemistry.chemical_classification, Work (thermodynamics), Materials science, Hydrogen bond, Ab initio, Thermodynamics, Crystal structure, Kinetic energy, Surfaces, Coatings and Films, Crystal structure prediction, chemistry, Materials Chemistry, Monosaccharide, Molecule, Physical and Theoretical Chemistry
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المؤلفون: Bouke P. van Eijck
المصدر: Journal of Computational Chemistry. 22:816-826
مصطلحات موضوعية: Hydrogen, Chemistry, Ab initio, chemistry.chemical_element, Thermodynamics, Lattice vibration, General Chemistry, Crystal structure, Thermal expansion, Crystal structure prediction, Computational Mathematics, Crystallography, Static electricity, Molecule
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المؤلفون: Wijnand T. M. Mooij, Bouke P. van Eijck, Jan Kroon
المصدر: Journal of Computational Chemistry. 22:805-815
مصطلحات موضوعية: Chemistry, Intermolecular force, Ab initio, General Chemistry, Energy minimization, Molecular physics, Force field (chemistry), Crystal structure prediction, Crystal, Computational Mathematics, Computational chemistry, Ab initio quantum chemistry methods, Intramolecular force, Physics::Chemical Physics
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المؤلفون: Jan Kroon, and Bouke P. van Eijck, Wijnand T. M. Mooij
المصدر: Journal of the American Chemical Society. 122:3500-3505
مصطلحات موضوعية: Quantitative Biology::Biomolecules, Work (thermodynamics), Hydrogen, Hydrogen bond, Chemistry, Intermolecular force, Ab initio, chemistry.chemical_element, Thermodynamics, General Chemistry, Crystal structure, Biochemistry, Molecular physics, Catalysis, Condensed Matter::Soft Condensed Matter, Colloid and Surface Chemistry, Intermolecular potential, Molecule, Physics::Chemical Physics
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المؤلفون: Wijnand T. M. Mooij, and Bouke P. van Eijck, Jan Kroon
المصدر: The Journal of Physical Chemistry A. 103:9883-9890
مصطلحات موضوعية: Ab initio, Thermodynamics, Crystal structure, Crystal structure prediction, chemistry.chemical_compound, chemistry, Propane, Computational chemistry, Intermolecular potential, Molecule, Sublimation (phase transition), Methanol, Physics::Chemical Physics, Physical and Theoretical Chemistry
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المؤلفون: Wijnand T. M. Mooij, ‡ and Jeanne G. C. M. van Duijneveldt-van de Rijdt, Frans B. van Duijneveldt, Bouke P. van Eijck
المصدر: The Journal of Physical Chemistry A. 103:9872-9882
مصطلحات موضوعية: Condensed Matter::Quantum Gases, Chemistry, Dimer, Ab initio, Trimer, Electrostatics, Dipole, chemistry.chemical_compound, Ab initio quantum chemistry methods, Physics::Atomic and Molecular Clusters, Physics::Atomic Physics, Physical and Theoretical Chemistry, Atomic physics, Multipole expansion, Basis set
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المؤلفون: Jan Kroon, Bouke P. van Eijck
المصدر: Journal of Computational Chemistry. 20:799-812
مصطلحات موضوعية: Computational Mathematics, Crystallography, Energy window, Chemistry, Molecule, Thermodynamics, General Chemistry, Crystal structure, Force field (chemistry), Powder diffraction, Crystal structure prediction
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::a6cb8d0fcb7a9c3bba3d5f1a3b2381dc
https://doi.org/10.1002/(sici)1096-987x(199906)20:8<799::aid-jcc6>3.0.co;2-z