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المؤلفون: James Joseph Lawniczak, Saleh Riahi, Thomas F. Miller, Leanne D. Chen, Frederick R. Manby, Sukrit Mukhopadhyay, Peter J. Bygrave, Feizhi Ding
المصدر: Journal of Chemical Theory and Computation. 16:4226-4237
مصطلحات موضوعية: Work (thermodynamics), Materials science, Binding energy, Thermodynamics, Computer Science Applications, Polyolefin, Bond length, Molecular dynamics, chemistry.chemical_compound, Mean field theory, Transition metal, chemistry, Physical and Theoretical Chemistry, Conformational isomerism
وصف الملف: application/pdf; application/zip
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المؤلفون: Daniel G. A. Smith, Peter J. Bygrave, Animashree Anandkumar, Matthew Welborn, Sai Krishna Sirumalla, Thomas F. Miller, Feizhi Ding, Frederick R. Manby, Zhuoran Qiao, Anders S. Christensen, Michael B. O'Connor
المصدر: The Journal of Chemical Physics. 155:204103
مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics, Speedup, business.industry, FOS: Physical sciences, General Physics and Astronomy, Electronic structure, Machine learning, computer.software_genre, Potential energy, Set (abstract data type), Atomic orbital, Orders of magnitude (time), Physics - Chemical Physics, Benchmark (computing), Organic chemistry, Density functional theory, Artificial intelligence, Physical and Theoretical Chemistry, business, computer
وصف الملف: application/pdf
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المؤلفون: Peter J. Bygrave, Jonas Nyman, Jukka Jokisaari, Marek Ilczyszyn, Juho Roukala, Raija Oilunkaniemi, Risto S. Laitinen, Marcin Selent, Perttu Lantto, Graeme M. Day
المصدر: Chemistry (Weinheim an Der Bergstrasse, Germany)
مصطلحات موضوعية: Computational Chemistry | Hot Paper, Clathrate hydrate, chemistry.chemical_element, Crystal structure, 010402 general chemistry, 01 natural sciences, Catalysis, crystal structure prediction, Nuclear magnetic resonance, Xenon, Tensor, density functional theory, Full Paper, 010405 organic chemistry, Chemistry, Organic Chemistry, General Chemistry, Nuclear magnetic resonance spectroscopy, Full Papers, first principles modelling, computational chemistry, 0104 chemical sciences, Crystal structure prediction, NMR spectra database, Chemical physics, Xe NMR spectroscopy, Density functional theory
وصف الملف: text
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المؤلفون: Frederick R. Manby, Rocco Meli, Callum Bungey, Timothy C. Wiles, Thomas F. Miller, Kaito Miyamoto, Sebastian J. R. Lee, Casper Steinmann, Zack Williams, Peter J. Bygrave, Feizhi Ding, Matthew Welborn, Thomas Dresselhaus, Takashi Tsuchiya, Alexander Buccheri, Fidel A. Batista-Romero
مصطلحات موضوعية: Flexibility (engineering), Molecular dynamics, Computer science, Path integral formulation, Parallelism (grammar), Ab initio, Embedding, Electronic structure, Quantum, Computational science
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51daf62e2c00b54de120a0e98302c823
https://doi.org/10.26434/chemrxiv.7762646.v2 -
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المؤلفون: Arthur C. Pinon, Gabriele Stevanato, Martins Balodis, Lyndon Emsley, Graeme M. Day, Cory M. Widdifield, Peter J. Bygrave, Federico M. Paruzzo, Albert Hofstetter
المصدر: Journal of the American Chemical Society
مصطلحات موضوعية: organic powders, Ab initio, Crystal structure, 010402 general chemistry, Space (mathematics), 01 natural sciences, Biochemistry, Article, Catalysis, Colloid and Surface Chemistry, Molecular solid, crystal-structure prediction, Conformational isomerism, powder crystallography, Chemistry, Chemical shift, open-access collection, c-13, General Chemistry, polymorphs, crystallography open database, natural isotopic abundance, 0104 chemical sciences, Crystal structure prediction, state nmr-spectroscopy, Microcrystalline, x-ray, Chemical physics
وصف الملف: text
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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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المؤلفون: Qiang, Zhu, Alexander G, Shtukenberg, Damien J, Carter, Tang-Qing, Yu, Jingxiang, Yang, Ming, Chen, Paolo, Raiteri, Artem R, Oganov, Boaz, Pokroy, Iryna, Polishchuk, Peter J, Bygrave, Graeme M, Day, Andrew L, Rohl, Mark E, Tuckerman, Bart, Kahr
المصدر: Journal of the American Chemical Society. 138(14)
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المؤلفون: David H. Case, Peter J. Bygrave, Graeme M. Day
المصدر: Faraday Discuss.
مصطلحات موضوعية: Lattice energy, 010405 organic chemistry, Chemistry, Crystal structure, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Crystal structure prediction, Crystal, Maxima and minima, Computational chemistry, Intramolecular force, Density functional theory, Physical and Theoretical Chemistry, Anisotropy
وصف الملف: text
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46f55b999d3824bfa16840a4fcbda3e2
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المؤلفون: Perttu Lantto, Risto S. Laitinen, Graeme M. Day, Marcin Selent, Marek Ilczyszyn, Jukka Jokisaari, Juho Roukala, Raija Oilunkaniemi, Jonas Nyman, Peter J. Bygrave
المصدر: Chemistry - A European Journal. 23:5386-5386
مصطلحات موضوعية: Chemistry, Organic Chemistry, Clathrate hydrate, Structure (category theory), 02 engineering and technology, General Chemistry, Nuclear magnetic resonance spectroscopy, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Catalysis, 0104 chemical sciences, Crystal structure prediction, Chemical physics, Physical chemistry, Density functional theory, Cover (algebra), 0210 nano-technology