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المؤلفون: Anthony L. Appleton, Rajib Mondal, Alán Aspuru-Guzik, Adrian Jinich, Martin A. Blood-Forsythe, Roberto Olivares-Amaya, Anatoliy N. Sokolov, Süleyman Er, Zhenan Bao, Carolina Román-Salgado, Supriya Shrestha, Sule Atahan-Evrenk, Laszlo Ryan Seress, Johannes Hachmann, Kai Trepte
المصدر: Energy Environ. Sci.. 7:698-704
مصطلحات موضوعية: Engineering, Organic solar cell, Renewable Energy, Sustainability and the Environment, business.industry, Online database, Clean Energy Project, Nanotechnology, Pollution, Quantum chemistry, Lead (geology), Nuclear Energy and Engineering, Photovoltaics, Environmental Chemistry, Biochemical engineering, business, Throughput (business), Electronic materials
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::3742842a7163da2c5a9b26cf3635f38c
https://doi.org/10.1039/c3ee42756k -
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المصدر: Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics
مصطلحات موضوعية: Acceleration, Classical mechanics, 010304 chemical physics, 0103 physical sciences, Resolution (electron density), Møller–Plesset perturbation theory, Order (ring theory), 010402 general chemistry, 01 natural sciences, Identity (music), 0104 chemical sciences, Mathematics, Computational physics
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::1778190261429867f97fa4bda5441ca8
https://doi.org/10.1002/9781118670712.ch12 -
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المؤلفون: Paul Peng, Alán Aspuru-Guzik, Philip Munoz, Eric Mazur, Dmitrij Rappoport, Roberto Olivares-Amaya
المصدر: The Journal of Physical Chemistry C. 116:15568-15575
مصطلحات موضوعية: Analyte, Materials science, Binding energy, chemistry.chemical_element, Substrate (chemistry), Nanotechnology, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Overlayer, symbols.namesake, General Energy, chemistry, symbols, Molecule, Physical and Theoretical Chemistry, Platinum, Raman scattering, Palladium
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المؤلفون: Aryeh Gold-Parker, Alán Aspuru-Guzik, Roberto Olivares-Amaya, Leslie Vogt, Johannes Hachmann, Carlos Amador-Bedolla, Sule Atahan-Evrenk, Roel S. Sánchez-Carrera, Anna M. Brockway
المصدر: The Journal of Physical Chemistry Letters. 2:2241-2251
مصطلحات موضوعية: Organic solar cell, Computer science, media_common.quotation_subject, Scale (chemistry), Clean Energy Project, Computational resource, Grid, World community, Domain (software engineering), Systems engineering, General Materials Science, Physical and Theoretical Chemistry, IBM, Simulation, media_common
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المؤلفون: Roberto Olivares-Amaya, Mark A. Watson, Leslie Vogt, Richard G. Edgar, Alán Aspuru-Guzik, Yihan Shao
المصدر: Journal of Chemical Theory and Computation. 6:135-144
مصطلحات موضوعية: Acceleration, Theoretical computer science, Computer science, Computation, Symmetric multiprocessor system, Central processing unit, Physical and Theoretical Chemistry, Perturbation theory, Quantum chemistry, Basis set, Matrix multiplication, Computer Science Applications, Computational science
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المصدر: ResearcherID
مصطلحات موضوعية: Source code, General Computer Science, Computer science, Computer Applications, Programming language, business.industry, computer.internet_protocol, media_common.quotation_subject, Monte Carlo method, General Engineering, computer.software_genre, Human–computer interaction, User interface, business, computer, XML, Quantum computer, Visual programming language, media_common, Graphical user interface
وصف الملف: application/pdf
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المؤلفون: Kristina D. Closser, Trilisa M. Perrine, Tamar Stein, Vitaly A. Rassolov, Roberto Peverati, Alexander Prociuk, William A. Goddard, Barry D. Dunietz, Henry F. Schaefer, Ilya Kaliman, Sina Yeganeh, Martin Head-Gordon, Ben Albrecht, Mark A. Watson, Donald G. Truhlar, Joseph E. Subotnik, Dmytro Kosenkov, Andreas Klamt, Andrew Behn, Caroline M. Krauter, Zhengting Gan, Jia Deng, Bernard R. Brooks, Darragh P. O’Neill, Yan Zhao, David Casanova, Arieh Warshel, Christopher J. Cramer, John M. Herbert, Richard G. Edgar, Yu-Chuan Su, Simon A. Maurer, Andrew T. B. Gilbert, Joseph Gomes, C. David Sherrill, Eric Neuscamman, Michael Wormit, Ethan Alguire, Ryan P. Steele, Yousung Jung, David W. Small, Keith V. Lawler, Eric J. Sundstrom, Tao Wang, Edward G. Hohenstein, Jae-Hoon Kim, Phil Klunzinger, Andreas Dreuw, Paul R. Horn, Alexander J. Sodt, Dirk R. Rehn, Tomasz Kuś, Shaama Mallikarjun Sharada, Ryan M. Richard, Xing Zhang, Roberto Olivares-Amaya, Jan Wenzel, Chao-Ping Hsu, David Stück, Joerg Kussmann, Brian J. Austin, Andreas W. Hauser, Narbe Mardirossian, Leslie Vogt, Debashree Ghosh, Emil Proynov, John Parkhill, Ksenia B. Bravaya, Magnus W. D. Hanson-Heine, Alán Aspuru-Guzik, Young Min Rhee, Zhi-Qiang You, WanZhen Liang, Arie Landau, An Ghysels, Rollin A. King, Jie Liu, Hainam Do, Deborah L. Crittenden, Kirill Khistyaev, Peter Gill, Thomas R. Furlani, Daniel S. Lambrecht, Oleg A. Vydrov, Sandeep Sharma, Lyudmila V. Slipchenko, Shervin Fatehi, Kai Brandhorst, Fenglai Liu, Christopher F. Williams, Yves A. Bernard, Jihan Kim, Laszlo Fusti-Molnar, Shane R. Yost, Xintian Feng, Evgeny Epifanovsky, Troy Van Voorhis, Philipp H. P. Harbach, Alec F. White, Shawn T. Brown, Alex J. W. Thom, Xin Xu, Eric J. Berquist, Rohini C. Lochan, Alexis T. Bell, Thomas-C. Jagau, Adèle D. Laurent, Ester Livshits, Jun Yang, Michael W. Schmidt, H. Lee Woodcock, Steven R. Gwaltney, Roi Baer, Garnet Kin-Lic Chan, Dmitry Zuev, Zachary C. Holden, Vitalii Vanovschi, Takashi Tsuchimochi, Nicholas J. Russ, Aleksandr V. Marenich, Adrian W. Lange, Yihan Shao, C. Melania Oana, Anthony D. Dutoi, Robert A. DiStasio, Leif D. Jacobson, Jing Kong, Yunqing Chen, Michael Diedenhofen, Anna Golubeva-Zadorozhnaya, Mary A. Rohrdanz, Warren J. Hehre, Arne Luenser, Prashant Uday Manohar, Ka Un Lao, Nicholas J. Mayhall, Rustam Z. Khaliullin, Edina Rosta, Samuel F. Manzer, Tim Kowalczyk, Sergey V. Levchenko, Nicholas A. Besley, Benjamin Kaduk, Shan-Ping Mao, Matthew Goldey, Daniel M. Chipman, Anna I. Krylov, Mark S. Gordon, Igor Ying Zhang, Jeng-Da Chai, Siu Hung Chien, Hyunjun Ji, Gregory J. O. Beran, Ching Yeh Lin, Paul M. Zimmerman, Christian Ochsenfeld, Chun-Min Chang
المساهمون: Institut für Physikalische Chemie, Universität Mainz, Department of Chemistry [Berkeley], University of California [Berkeley], University of California-University of California, China Earthquake Networks Center, China Earthquake Administration (CEA), University of Minnesota System, Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota [Twin Cities] (UMN), University of Minnesota System-University of Minnesota System, COSMOlogic GmbH & Co KG, Institute of Physical and Theoretical Chemistry, Universität Regensburg (UR), Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center, Franche-Comté Électronique Mécanique, Thermique et Optique - Sciences et Technologies (UMR 6174) (FEMTO-ST), Université de Technologie de Belfort-Montbeliard (UTBM)-Ecole Nationale Supérieure de Mécanique et des Microtechniques (ENSMM)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC)-Centre National de la Recherche Scientifique (CNRS), University of Frankfurt, Department of Mathematics [Shanghai], Shanghai Jiao Tong University [Shanghai], Chemistry, Ludwig-Maximilians-Universität München (LMU), Eberhard Karls Universität Tübingen = Eberhard Karls University of Tuebingen, Chaire Sciences des Systèmes et Défis Energétiques EDF/ECP/Supélec (SSEC), Ecole Centrale Paris-Ecole Supérieure d'Electricité - SUPELEC (FRANCE)-CentraleSupélec-EDF R&D (EDF R&D), EDF (EDF)-EDF (EDF), Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), University of California [Berkeley] (UC Berkeley), University of California (UC)-University of California (UC), Université de Technologie de Belfort-Montbeliard (UTBM)-Ecole Nationale Supérieure de Mécanique et des Microtechniques (ENSMM)-Centre National de la Recherche Scientifique (CNRS)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC), Université de Nantes (UN)-Université de Nantes (UN)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Molecular Physics
Molecular Physics, Taylor & Francis, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩
Molecular Physics, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩مصطلحات موضوعية: Physics, electronic structure theory, Orbital-free density functional theory, software, Implicit solvation, Intermolecular force, computational modelling, Biophysics, electron correlation, Condensed Matter Physics, Quantum chemistry, quantum chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Coupled cluster, Atomic orbital, Quantum mechanics, Excited state, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Q-Chem, Molecular Biology, density functional theory
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المؤلفون: Benjamin Sanchez-Lengeling, Dmitrij Rappoport, Elad Noor, Alán Aspuru-Guzik, Arren Bar Even, Adrian Jinich, Roberto Olivares-Amaya, Ian F. Dunn
المصدر: Scientific Reports
مصطلحات موضوعية: Quantum chemical, Physics, Multidisciplinary, Databases, Factual, Static Electricity, Thermodynamics, Reaction energy, 7. Clean energy, Quantum chemistry, Article, 3. Good health, Kinetics, Models, Chemical, Test set, Molecule, Quantum Theory, Nuclear Experiment, Isomerization, Hydrophobic and Hydrophilic Interactions, Metabolic Networks and Pathways
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مصطلحات موضوعية: Quantitative structure–activity relationship, Organic solar cell, Cheminformatics, Computer science, Theoretical chemistry, Clean Energy Project, Molecule, Biochemical engineering, Organic molecules
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::7fe96624c66548818be1b05a0abbfb7f
https://doi.org/10.1016/b978-0-12-394399-6.00017-5 -
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المصدر: Digital.CSIC. Repositorio Institucional del CSIC
instname
The Journal of Physical Chemistry Lettersمصطلحات موضوعية: Electron density, Chemistry, Molecular electronics, Charge (physics), 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Electron localization function, 0104 chemical sciences, Ion, Dipole, Chemical physics, Computational chemistry, Physics::Atomic and Molecular Clusters, Perpendicular, Molecule, General Materials Science, Physics::Chemical Physics, Physical and Theoretical Chemistry, 0210 nano-technology
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3eccd2e6944adb54a1a87d40bd59a46
http://hdl.handle.net/10261/44001