-
1
المؤلفون: Evgeny Epifanovsky, Martin Head-Gordon, Samuel F. Manzer
المصدر: Manzer, SF; Epifanovsky, E; & Head-Gordon, M. (2015). Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range-separated density functionals. Journal of Chemical Theory and Computation, 11(2), 518-527. doi: 10.1021/ct5008586. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/9mn1b71r
Journal of Chemical Theory and Computationمصطلحات موضوعية: Physics, Speedup, 010304 chemical physics, Basis (linear algebra), Basis function, 010402 general chemistry, 01 natural sciences, Article, 0104 chemical sciences, Computer Science Applications, Hybrid functional, Atomic orbital, Computational chemistry, Quantum mechanics, Quartic function, 0103 physical sciences, Quantum Theory, Molecular orbital, Physical and Theoretical Chemistry, Scaling, Algorithms
وصف الملف: application/pdf
-
2
المصدر: Journal of chemical theory and computation. 13(3)
مصطلحات موضوعية: Code development, Theoretical computer science, 010304 chemical physics, business.industry, Computer science, Order (ring theory), Electronic structure, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, Domain (software engineering), Software, Development (topology), 0103 physical sciences, Code (cryptography), Tensor, Physical and Theoretical Chemistry, business
-
3
المؤلفون: Samuel F. Manzer, Ekaterina Mirzakulova, Shubham Vyas, Shameema Oottikkal, Janitha Walpita, Christopher M. Hadad, Ksenija D. Glusac, Renat Khatmullin, Nella M. Vargas-Barbosa, Thomas Corrigan
المصدر: Nature Chemistry. 4:794-801
مصطلحات موضوعية: Standard hydrogen electrode, General Chemical Engineering, Inorganic chemistry, Oxygen evolution, Water, chemistry.chemical_element, Electrochemical Techniques, General Chemistry, Flavin group, Glassy carbon, Solar fuel, Carbon, Catalysis, Oxygen, chemistry, Flavins, Bulk electrolysis, Platinum, Electrodes, Oxidation-Reduction
-
4
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
-
5
المؤلفون: Vincent Sichula, Ying Hu, Christopher M. Hadad, Renat Khatmullin, Ksenija D. Glusac, Samuel F. Manzer, Ekaterina Mirzakulova, Pavel Kucheryavy, Shubham Vyas
المصدر: The journal of physical chemistry. A. 114(46)
مصطلحات موضوعية: Models, Molecular, Spectrophotometry, Infrared, Band gap, Chemistry, Analytical chemistry, Electrons, Fluorescence, Ion, Internal conversion, Excited state, Flavins, Ultrafast laser spectroscopy, Density functional theory, Spectrophotometry, Ultraviolet, Physical and Theoretical Chemistry, Electronics, Absorption (electromagnetic radiation), HOMO/LUMO
-
6
المؤلفون: Ekaterina Mirzakulova, Ying Hu, Christopher M. Hadad, Vincent Sichula, Samuel F. Manzer, Shubham Vyas, Ksenija D. Glusac
المصدر: The journal of physical chemistry. B. 114(29)
مصطلحات موضوعية: Acetonitriles, Standard hydrogen electrode, Inorganic chemistry, Electrolyte, Electrochemical Techniques, Electrochemistry, Surfaces, Coatings and Films, Catalysis, chemistry.chemical_compound, chemistry, Cations, Flavins, Materials Chemistry, Bulk electrolysis, Qualitative inorganic analysis, Physical and Theoretical Chemistry, Cyclic voltammetry, Acetonitrile, Electrodes, Oxidation-Reduction
-
7
المؤلفون: Martin Head-Gordon, Narbe Mardirossian, Paul R. Horn, Samuel F. Manzer
المصدر: Manzer, S; Horn, PR; Mardirossian, N; & Head-Gordon, M. (2015). Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm. Journal of Chemical Physics, 143(2). doi: 10.1063/1.4923369. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/876749gt
The Journal of chemical physics, vol 143, iss 2مصطلحات موضوعية: Chemical Physics, Time Factors, Speedup, Chemistry, Exchange interaction, General Physics and Astronomy, Chemical, Basis function, ARTICLES, DIIS, Engineering, Models, Chemical, Atomic orbital, Models, Physical Sciences, Chemical Sciences, Graphite, Density functional theory, Exchange matrix, Physical and Theoretical Chemistry, Algorithm, Algorithms, Subspace topology, Hydrogen
وصف الملف: application/pdf
-
8دورية أكاديمية
المؤلفون: Vincent Sichula, Ying Hu, Ekaterina Mirzakulova, Samuel F. Manzer, Shubham Vyas, Christopher M. Hadad, Ksenija D. Glusac
المصدر: Journal of Physical Chemistry B; Jul2010, Vol. 114 Issue 29, p9452-9461, 10p