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المؤلفون: George C. Schatz, Karol Kowalski, Prakash Verma, Roberto D. Lins, H. J. J. van Dam, D. M. A. Smith, Roberto Peverati, Aleksandr V. Marenich, Nicholas P. Bauman, M. Krishnan, Wan Yong Ma, Chan-Shan Yang, Y. Chen, Rika Kobayashi, T. Pirojsirikul, Lasse Jensen, Daniel R. Nascimento, Michael Klemm, So Hirata, Yan Zhao, M. J. O. Deegan, Kenneth Lopata, Daniel Mejía-Rodríguez, Benny G. Johnson, Jiri Pittner, Kiril Tsemekhman, Edoardo Aprà, W. A. de Jong, Kimihiko Hirao, Jorge Garza, Theresa L. Windus, Oreste Villa, Soumen Ghosh, Jeffery S. Boschen, Eric D. Hermes, K. Bhaskaran-Nair, J. Martin del Campo, Krzysztof Wolinski, Daniel W. Silverstein, Kenneth G. Dyall, J. Anchell, Qin Wu, Gennady N. Chuev, L. Pollack, J. Nieplocha, Stuart Bogatko, Christopher J. Cramer, Duo Song, P. Sadayappan, Jeffrey C. Becca, Abhinav Vishnu, Yuri Alexeev, Eric J. Bylaska, Thom H. Dunning, Piotr Borowski, Vinod Tipparaju, Jeffrey A. Nichols, T. P. Straatsma, Alberto Otero-de-la-Roza, T. Van Voorhis, Jeff Daily, Donald G. Truhlar, Emilie Cauet, Jochen Autschbach, Marcel Swart, V. Konkov, G. S. Thomas, Rik J. Littlefield, Justin E. Moore, Zhiyong Zhang, Kurt R. Glaesemann, Q. Yu, Nitin A. Gawande, Bruce J. Palmer, Zijing Lin, Raymond Atta-Fynn, Fredy W. Aquino, Laura Gagliardi, Marat Valiev, Adam Bruner, Ricky A. Kendall, Jonathan M. Mullin, Andreas W. Götz, Dunyou Wang, Ryan M. Richard, V. Anisimov, Mathias Jacquelin, P. J. Nichols, Martin Zacharias, Takahito Nakajima, Jiří Brabec, David E. Bernholdt, George I. Fann, Ajay Panyala, Michel Dupuis, Andrew J. Logsdail, Thereza A. Soares, A. T. Wong, Mark J. Williamson, Hannes Jónsson, Alexandr Fonari, Robert W. Harrison, H. L. Taylor, Herbert A. Früchtl, William A. Shelton, Sriram Krishnamoorthy, Bo Peng, Sean A. Fischer, Niranjan Govind, Álvaro Vázquez-Mayagoitia, Konstantinos D. Vogiatzis, Volkhard Helms, Jeff R. Hammond, John H. Weare
المساهمون: University of St Andrews. School of Chemistry, University of St Andrews. EaSTCHEM
المصدر: The Journal of Chemical Physics, 2020, vol. 152, núm. 18, p. 182102
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Scopus
RUO. Repositorio Institucional de la Universidad de Oviedo
Universidad de las Islas Balearesمصطلحات موضوعية: Chemical Physics (physics.chem-ph), 010304 chemical physics, Chemistry -- Data processing, Suite, Parallel algorithm, NDAS, General Physics and Astronomy, Design elements and principles, FOS: Physical sciences, Computational Physics (physics.comp-ph), 010402 general chemistry, QD Chemistry, 01 natural sciences, Química -- Informàtica, 0104 chemical sciences, Outreach, Química -- Simulació per ordinador, Physics - Chemical Physics, 0103 physical sciences, Systems engineering, QD, Physical and Theoretical Chemistry, Physics - Computational Physics, Chemistry -- Computer simulation, Electronic properties
وصف الملف: application/pdf
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المؤلفون: Niranjan Govind, W. A. de Jong, Karol Kowalski, Marat Valiev, T.P. Straatsma, Eric J. Bylaska, H. J. J. van Dam
المصدر: Wiley Interdisciplinary Reviews: Computational Molecular Science. 1:888-894
مصطلحات موضوعية: Tensor contraction, Computer science, business.industry, Message passing, Parallel algorithm, Modular design, Biochemistry, Computer Science Applications, Computational science, Computational Mathematics, Shared memory, Computational chemistry, Scalability, Materials Chemistry, Programming paradigm, Distributed memory, Physical and Theoretical Chemistry, business
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المؤلفون: Jens M. H. Thomas, Paul Sherwood, C.L. Bailey, J.H. van Lenthe, Martyn F. Guest, J. N. J. van Lingen, H. J. J. Van Dam, Ian J. Bush
المساهمون: Quantumchemie, Dep Scheikunde
المصدر: Journal of Molecular Structure: THEOCHEM. 771:33-41
مصطلحات موضوعية: Structure (mathematical logic), Chemistry, Replica, Computation, Distributed computing, Scale (chemistry), Electronic structure, Condensed Matter Physics, Biochemistry, Task (project management), Computational chemistry, Parallelism (grammar), Physical and Theoretical Chemistry, Implementation
وصف الملف: text/plain
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8eeec5ad5b269c8e09a7f5d1df94a536
https://doi.org/10.1016/j .theochem.2006.04.040 -
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المؤلفون: H. J. J. van Dam, T.P. Straatsma, M. Valiev, W. A. de Jong, Karol Kowalski, Niranjan Govind, E.J. Bylaska
مصطلحات موضوعية: Computer science, business.industry, Global Arrays, computer.software_genre, Porting, Modeling and simulation, Software framework, Software, Computational chemistry, Scalability, Software construction, Programming paradigm, business, computer
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::129a797994f45debf0edca54b4902bfb
https://doi.org/10.1016/b978-0-444-53835-2.00007-9 -
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المؤلفون: W. A. de Jong, T.P. Straatsma, Theresa L. Windus, Eric J. Bylaska, Marat Valiev, Niranjan Govind, Jarek Nieplocha, Karol Kowalski, Edoardo Aprà, Dunyou Wang, H. J. J. van Dam
مصطلحات موضوعية: Open source, Hardware and Architecture, Computer science, Scale (chemistry), Scalability, Code (cryptography), Global Arrays, General Physics and Astronomy, Software design, Modular software, Implementation, Computational science
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::897b0df6d20c6130b821d82de40b50e5
https://zenodo.org/record/1258869 -
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المؤلفون: Zhengxiao Guo, C. R. A. Catlow, Stephen A. Shevlin, P. Sherwood, Alexey A. Sokol, Scott M. Woodley, H. J. J. van Dam
المصدر: Physical chemistry chemical physics : PCCP. 10(14)
مصطلحات موضوعية: Boron Compounds, Models, Molecular, Optics and Photonics, Absorption spectroscopy, Band gap, Nitrogen, General Physics and Astronomy, Electrons, Electronic structure, Molecular physics, Absorption, Condensed Matter::Materials Science, Bound state, Cluster (physics), Nanotechnology, Physical and Theoretical Chemistry, Particle Size, Boron, Nanotubes, Condensed matter physics, Chemistry, Time-dependent density functional theory, Excited state, Quantum Theory, Thermodynamics, Density functional theory, Algorithms
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb2ebafc72504964b67b20dc6416b382
https://pubmed.ncbi.nlm.nih.gov/18368187 -
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المؤلفون: Martyn F. Guest, J.H. van Lenthe, H. J. J. Van Dam, R. Zwaans
المساهمون: Quantumchemie, Dep Scheikunde
المصدر: Journal of computational chemistry. 27(8)
مصطلحات موضوعية: Computational Mathematics, Superposition principle, symbols.namesake, Chemistry, Quantum mechanics, Nuclear Theory, symbols, General Chemistry, Electron, Statistical physics, Hamiltonian (quantum mechanics)
وصف الملف: text/plain
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المؤلفون: H. J. J. van Dam, M. F. Guest
المصدر: AIP Conference Proceedings.
مصطلحات موضوعية: Range (mathematics), Theoretical computer science, Ab initio quantum chemistry methods, Computer science, Cost effectiveness, Ab initio, Density functional theory, GAMESS, Electronic structure, Massively parallel, Computational science
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9دورية أكاديمية
المؤلفون: S. A. Shevlin, Z. X. Guo, H. J. J. van Dam, P. Sherwood, C. R. A. Catlow, A. A. Sokol, S. M. Woodley
المصدر: Physical Chemistry Chemical Physics (PCCP); Mar2008, Vol. 10 Issue 14, p1944-1959, 16p