يعرض 1 - 10 نتائج من 25 نتيجة بحث عن '"Ben Hourahine"', وقت الاستعلام: 0.97s تنقيح النتائج
  1. 1
    دورية أكاديمية

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  2. 2
    Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding

    المؤلفون: Denis Maag, Josua Böser, Henryk A. Witek, Ben Hourahine, Marcus Elstner, Tomáš Kubař

    المصدر: The Journal of Chemical Physics, 158 (12), 124107

    مصطلحات موضوعية: Life sciences, biology, ddc:570, General Physics and Astronomy, Physical and Theoretical Chemistry

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae7a07984fad3d7842938aa0704bf550
    https://doi.org/10.1063/5.0137122

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  3. 3
    Accelerating the density-functional tight-binding method using graphical processing units

    المؤلفون: Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle, Cristopher Camacho

    المصدر: The Journal of Chemical Physics. 158:084802

    مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::5e93b293c0b9f43294a9ff8178769b61
    https://doi.org/10.1063/5.0130797

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  4. 4
    Challenges for large scale simulation: general discussion

    المؤلفون: Weitao Yang, Tom J. P. Irons, Aurora Pribram-Jones, Kieron Burke, Duncan Gowland, Donald G. Truhlar, Michael F. Herbst, Pina Romaniello, Jack Wetherell, Christoph R. Jacob, Nikitas I. Gidopoulos, Jan Gerit Brandenburg, Ben Hourahine, Daniel J. Cole, Chris-Kriton Skylaris, Manasi R. Mulay, Katarzyna Pernal, Andreas Savin, Bartolomeo Civalleri, Dumitru Sirbu, Pierre François Loos, Matthew R. Ryder, Trygve Helgaker, Johannes Neugebauer, Nisha Mehta, Gábor Csányi, Grégoire David

    المصدر: Faraday Discussions. 224:309-332

    مصطلحات موضوعية: Scale (ratio), Computer science, Physical and Theoretical Chemistry, Data science

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c784062a52650c531944b03d5af96ce0
    https://doi.org/10.1039/d0fd90024a

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  5. 5
    Kikuchi pattern simulations of backscattered and transmitted electrons

    المؤلفون: Grzegorz Cios, Piotr Bała, Gert Nolze, Aimo Winkelmann, Carol Trager-Cowan, Ben Hourahine, Tomasz Tokarski

    مصطلحات موضوعية: Diffraction, Physics, Histology, Electron, Projection (linear algebra), Pathology and Forensic Medicine, Computational physics, Electron diffraction, Phenomenological model, RA1001, Kikuchi line, Order of magnitude, QC, Electron backscatter diffraction

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74270443e545f7fef4455562e1d1af53
    https://strathprints.strath.ac.uk/78647/1/Winkelmann_etal_JM_2021_Kikuchi_pattern_simulations_of_backscattered_and_transmitted.pdf

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  6. 6
    Collapsed carbon nanotubes: From nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

    المؤلفون: Thomas Frauenheim, Ben Hourahine, Hao Xu, Jin Gyu Park, Grigorii Drozdov, Traian Dumitrica, Rebekah Sweat

    المصدر: Carbon. 143:786-792

    مصطلحات موضوعية: Mesoscopic physics, Materials science, 02 engineering and technology, General Chemistry, Carbon nanotube, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Multiscale modeling, Discrete element method, 0104 chemical sciences, law.invention, Condensed Matter::Materials Science, Tight binding, law, Chemical physics, Nano, General Materials Science, Density functional theory, 0210 nano-technology, Quantum, QC

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8da430bb763b51bed3933f3a4527c3b
    https://doi.org/10.1016/j.carbon.2018.11.068

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  7. 7
    New density-functional approximations and beyond: general discussion

    المؤلفون: Jan Gerit Brandenburg, Kieron Burke, Ben Hourahine, Trygve Helgaker, David J. Tozer, Matthew R. Ryder, Andrew M. Teale, Jannis Erhard, Nikitas I. Gidopoulos, Abhisek Ghosal, Antonio Cancio, Weitao Yang, Christoph R. Jacob, Aurora Pribram-Jones, Manasi R. Mulay, Andreas Savin, Lucia Reining, Katarzyna Pernal, Pina Romaniello, Paola Gori-Giorgi, Emmanuel Fromager, Derk P. Kooi, Chris-Kriton Skylaris, Neepa T. Maitra, Donald G. Truhlar

    المصدر: Faraday discussions. 224

    مصطلحات موضوعية: Physics, Electron density, Physical density, Atomic orbital, Statistical physics, Physical and Theoretical Chemistry

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ec46cb102fd923591e0357917f3a47b
    https://pubmed.ncbi.nlm.nih.gov/33232402

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  8. 8
    A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron-Nuclear Dynamics and Pump-Probe Spectroscopy Simulations

    المؤلفون: Franco P. Bonafé, Thomas Frauenheim, Carlos R. Medrano, Federico J. Hernández, Cristián G. Sánchez, Ben Hourahine, Bálint Aradi

    المصدر: CONICET Digital (CONICET)
    Consejo Nacional de Investigaciones Científicas y Técnicas
    instacron:CONICET
    Journal of Chemical Theory and Computation

    مصطلحات موضوعية: pump probe spectroscopy, TD-DFTB, Semiclassical physics, Non-equilibrium thermodynamics, FOS: Physical sciences, Electron, 01 natural sciences, electron ion dynamics, purl.org/becyt/ford/1 [https], Tight binding, Physics - Chemical Physics, 0103 physical sciences, Ultrafast laser spectroscopy, purl.org/becyt/ford/1.4 [https], QC176, Physical and Theoretical Chemistry, Quantum, Physics, Chemical Physics (physics.chem-ph), 010304 chemical physics, Computational Physics (physics.comp-ph), simulation, Computer Science Applications, Computational physics, Excited state, Physics - Computational Physics, Graphene nanoribbons

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de8586fee9db842b7bf55ea9b3494e4e
    https://pubmed.ncbi.nlm.nih.gov/32511909

    Find this issue from the American Chemical Society
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  9. 9
    Visualization of defects in nitride semiconductors by electron channeling (Conference Presentation)

    المؤلفون: Jochen Bruckbauer, Ben Hourahine, William Avis, Angus J. Wilkinson, M. Nouf-Allehiani, Ken Mingard, David J. Thomson, Albes Kotzai, Ryan McDermott, Gunnar Kusch, Robert W. Martin, Dale Waters, Arantxa Vilalta-Clemente, Paul R. Edwards, Aeshah Alasamari, Aimo Winkelmann, Peter J. Parbrook, Carol Trager-Cowan, G. Naresh-Kumar, Elena Pascal

    المصدر: Gallium Nitride Materials and Devices XV.

    مصطلحات موضوعية: Presentation, Materials science, business.industry, Scanning electron microscope, media_common.quotation_subject, Optoelectronics, Electron, Nitride semiconductors, business, Visualization, media_common

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ac4804a723551139bd5e9c577f72eac0
    https://doi.org/10.1117/12.2544228

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  10. 10
    ELSI - An open infrastructure for electronic structure solvers

    المؤلفون: Ben Hourahine, William Dawson, Yingzhou Li, Murat Keçeli, Jonathan E. Moussa, Álvaro Vázquez-Mayagoitia, William P. Huhn, Jose E. Roman, Lin Lin, Jianfeng Lu, Victor Yu, Ville Havu, Volker Blum, Chao Yang, Carmen Campos, Raul Laasner, Alberto García, Weile Jia, Mathias Jacquelin

    المساهمون: National Science Foundation (US), Argonne National Laboratory (US), National Energy Research Scientific Computing Center (US), European Commission, Agencia Estatal de Investigación (España), Generalitat de Catalunya

    المصدر: Digital.CSIC. Repositorio Institucional del CSIC
    instname

    مصطلحات موضوعية: Parallel computing, Density matrix, Discretization, Fortran, FOS: Physical sciences, General Physics and Astronomy, Density-functional theory, Energy minimization, 01 natural sciences, Mathematical Sciences, 010305 fluids & plasmas, Computational science, Matrix (mathematics), Software, Information and Computing Sciences, 0103 physical sciences, 010306 general physics, Scaling, QC, computer.programming_language, Electronic structure theory, Condensed Matter - Materials Science, business.industry, ScaLAPACK, Eigensolver, Materials Science (cond-mat.mtrl-sci), Computational Physics (physics.comp-ph), Solver, Density-functional tight-binding, Nuclear & Particles Physics, cond-mat.mtrl-sci, Hardware and Architecture, physics.comp-ph, Physical Sciences, Density functional theory, business, computer, Physics - Computational Physics

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92917d0a56e04c7e49c3dad9615ed56f
    http://hdl.handle.net/10261/230343

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