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1Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
المؤلفون: Dimitri Kosenkov, K. Birgitta Whaley, Dennis Barton, Abdulrahman Aldossary, Sam F. Manzer, Wojciech Skomorowski, Matthew Goldey, Ksenia B. Bravaya, Leif D. Jacobson, Gergely Kis, Anna I. Krylov, Aaditya Manjanath, Norm M. Tubman, Bang C. Huynh, Shane R. Yost, Barry D. Dunietz, Hainam Do, Sina Yeganeh, Shervin Fatehi, Stephen E. Mason, Warren J. Hehre, Sahil Gulania, Martin Head-Gordon, Alexander C. Paul, Jeffrey B. Neaton, István Ladjánszki, Matthias Schneider, Prashant Uday Manohar, Maximilian Scheurer, Simon A. Maurer, Adrian L. Dempwolff, Dmitry Zuev, Zachary C. Holden, Jan Wenzel, Eric J. Sundstrom, Phil Klunzinger, Jia Deng, Daniel S. Levine, Kristina D. Closser, David W. Small, Hanjie Jiang, Bernard R. Brooks, Alexandre Tkatchenko, Vale Cofer-Shabica, Xing Zhang, Nickolai Sergueev, Jonathan Thirman, Ádám Jász, Ethan Alguire, Keith V. Lawler, Chao-Ping Hsu, Saswata Dasgupta, Narbe Mardirossian, David Casanova, Pierpaolo Morgante, Andrew Behn, Vishikh Athavale, WanZhen Liang, Matthias Loipersberger, Arie Landau, Andreas Dreuw, Qingguo Feng, James R. Gayvert, Tomasz Adam Wesolowski, Thomas Kus, Alexander Zech, Daniel Lefrancois, Kirill Khistyaev, Oleg A. Vydrov, Marc P. Coons, Bushra Alam, Fenglai Liu, Alan D. Chien, Yu Zhang, Andreas W. Hauser, Stefanie A. Mewes, You Sheng Lin, Zheng Pei, Evgeny Epifanovsky, Run R. Li, Michael F. Herbst, Joseph Gomes, Thomas R. Furlani, Tim Stauch, Abel Carreras, Joonho Lee, Erum Mansoor, John M. Herbert, Yu-Chuan Su, Maxim V. Ivanov, Maximilian F. S. J. Menger, György Cserey, Ryan P. Steele, Yousung Jung, Anastasia O. Gunina, Vitaly A. Rassolov, Daniel S. Lambrecht, Zhen Tao, Fabijan Pavošević, Yves A. Bernard, Michael Diedenhofen, Igor Ying Zhang, Paul R. Horn, Hung Hsuan Lin, Roberto Peverati, William A. Goddard, Yihan Shao, Shirin Faraji, Pavel Pokhilko, Tarek Scheele, Andrew T.B. Gilbert, Triet Friedhoff, Dirk R. Rehn, Kaushik D. Nanda, Susi Lehtola, Jeng-Da Chai, Hugh G. A. Burton, Alexander A. Kunitsa, Qinghui Ge, Ádám Rák, Elliot Rossomme, Hyunjun Ji, Jing Kong, Kuan-Yu Liu, Adrian F. Morrison, Yi-Pei Li, Troy Van Voorhis, Nicholas J. Mayhall, Simon C. McKenzie, Sven Kähler, H. Lee Woodcock, Stefan Prager, Xintian Feng, Manuel Hodecker, Thomas-C. Jagau, Takashi Tsuchimochi, Peter Gill, Adrian W. Lange, Ryan M. Richard, Robert A. DiStasio, Kevin Carter-Fenk, Ying Zhu, Tim Kowalczyk, Joong Hoon Koh, Ilya Kaliman, Peter F. McLaughlin, John Parkhill, Gábor János Tornai, Caroline M. Krauter, Zhengting Gan, Eloy Ramos-Cordoba, Marcus Liebenthal, Donald G. Truhlar, Jiashu Liang, Joseph E. Subotnik, Arne Luenser, Nicole Bellonzi, Sonia Coriani, Andreas Klamt, Aleksandr V. Marenich, Shaama Mallikarjun Sharada, Zsuzsanna Koczor-Benda, Yuezhi Mao, Shannon E. Houck, Marta L. Vidal, Emil Proynov, C. William McCurdy, J. Wayne Mullinax, Mario Hernández Vera, Khadiza Begam, Alán Aspuru-Guzik, Jon Witte, Laura Koulias, Felix Plasser, Christopher J. Stein, Alec F. White, Jan-Michael Mewes, Romit Chakraborty, Ka Un Lao, Suranjan K. Paul, Teresa Head-Gordon, Karl Y Kue, Po Tung Fang, Zhi-Qiang You, Cristina E. González-Espinoza, Jie Liu, Diptarka Hait, Alan E. Rask, Phillip H.P. Harbach, Nicholas A. Besley, Kun Yao, Benjamin J. Albrecht, Benjamin Kaduk, Jae-Hoon Kim, Gergely Gidofalvi, A. Eugene DePrince, Thomas Markovich, Eric J. Berquist, Marc de Wergifosse, Alexis T. Bell, Christopher J. Cramer, Adam Rettig, Garrette Paran, Shan Ping Mao, Katherine J. Oosterbaan, Paul M. Zimmerman, Christian Ochsenfeld, J. Andersen, Magnus W. D. Hanson-Heine, Jörg Kussmann, Lyudmila V. Slipchenko, Alex J. W. Thom, Sebastian Ehlert, Atsushi Yamada, Srimukh Prasad Veccham, Kerwin Hui, Fazle Rob, Xunkun Huang, Bhaskar Rana, Sharon Hammes-Schiffer
المساهمون: Department of Chemistry, Theoretical Chemistry
المصدر: The journal of chemical physics 155(8), 084801 (2021). doi:10.1063/5.0055522
Epifanovsky, E, Gilbert, A T B, Feng, X, Lee, J, Mao, Y, Mardirossian, N, Pokhilko, P, White, A F, Coons, M P, Dempwolff, A L, Gan, Z, Hait, D, Horn, P R, Jacobson, L D, Kaliman, I, Kussmann, J, Lange, A W, Lao, K U, Levine, D S, Liu, J, McKenzie, S C, Morrison, A F, Nanda, K D, Plasser, F, Rehn, D R, Vidal, M L, You, Z-Q, Zhu, Y, Alam, B, Albrecht, B J, Aldossary, A, Alguire, E, Andersen, J H, Athavale, V, Barton, D, Begam, K, Behn, A, Bellonzi, N, Bernard, Y A, Berquist, E J, Burton, H G A, Carreras, A, Carter-Fenk, K, Chakraborty, R, Chien, A D, Closser, K D, Cofer-Shabica, V, Dasgupta, S, de Wergifosse, M, Deng, J, Diedenhofen, M, Do, H, Ehlert, S, Fang, P-T, Fatehi, S, Feng, Q, Friedhoff, T, Gayvert, J, Ge, Q, Gidofalvi, G, Goldey, M, Gomes, J, González-Espinoza, C E, Gulania, S, Gunina, A O, Hanson-Heine, M W D, Harbach, P H P, Hauser, A, Herbst, M F, Hernández Vera, M, Hodecker, M, Holden, Z C, Houck, S, Huang, X, Hui, K, Huynh, B C, Ivanov, M, Jász, Á, Ji, H, Jiang, H, Kaduk, B, Kähler, S, Khistyaev, K, Kim, J, Kis, G, Klunzinger, P, Koczor-Benda, Z, Koh, J H, Kosenkov, D, Koulias, L, Kowalczyk, T, Krauter, C M, Kue, K, Kunitsa, A, Kus, T, Ladjánszki, I, Landau, A, Lawler, K V, Lefrancois, D, Lehtola, S, Li, R R, Li, Y-P, Liang, J, Liebenthal, M, Lin, H-H, Lin, Y-S, Liu, F, Liu, K-Y, Loipersberger, M, Luenser, A, Manjanath, A, Manohar, P, Mansoor, E, Manzer, S F, Mao, S-P, Marenich, A V, Markovich, T, Mason, S, Maurer, S A, McLaughlin, P F, Menger, M F S J, Mewes, J-M, Mewes, S A, Morgante, P, Mullinax, J W, Oosterbaan, K J, Paran, G, Paul, A C, Paul, S K, Pavošević, F, Pei, Z, Prager, S, Proynov, E I, Rák, Á, Ramos-Cordoba, E, Rana, B, Rask, A E, Rettig, A, Richard, R M, Rob, F, Rossomme, E, Scheele, T, Scheurer, M, Schneider, M, Sergueev, N, Sharada, S M, Skomorowski, W, Small, D W, Stein, C J, Su, Y-C, Sundstrom, E J, Tao, Z, Thirman, J, Tornai, G J, Tsuchimochi, T, Tubman, N M, Veccham, S P, Vydrov, O, Wenzel, J, Witte, J, Yamada, A, Yao, K, Yeganeh, S, Yost, S R, Zech, A, Zhang, I Y, Zhang, X, Zhang, Y, Zuev, D, Aspuru-Guzik, A, Bell, A T, Besley, N A, Bravaya, K B, Brooks, B R, Casanova, D, Chai, J-D, Coriani, S, Cramer, C J, Cserey, G, DePrince, A E, DiStasio, R A, Dreuw, A, Dunietz, B D, Furlani, T R, Goddard, W A, Hammes-Schiffer, S, Head-Gordon, T, Hehre, W J, Hsu, C-P, Jagau, T-C, Jung, Y, Klamt, A, Kong, J, Lambrecht, D S, Liang, W, Mayhall, N J, McCurdy, C W, Neaton, J B, Ochsenfeld, C, Parkhill, J A, Peverati, R, Rassolov, V A, Shao, Y, Slipchenko, L V, Stauch, T, Steele, R P, Subotnik, J E, Thom, A J W, Tkatchenko, A, Truhlar, D G, Van Voorhis, T, Wesolowski, T A, Whaley, K B, Woodcock, H L, Zimmerman, P M, Faraji, S, Gill, P M W, Head-Gordon, M, Herbert, J M & Krylov, A I 2021, ' Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package ', Journal of Chemical Physics, vol. 155, no. 8, 084801 . https://doi.org/10.1063/5.0055522
The Journal of Chemical Physics, 155(8):084801. AMER INST PHYSICSمصطلحات موضوعية: 116 Chemical sciences, GENERALIZED-GRADIENT-APPROXIMATION, RAY-ABSORPTION SPECTRA, FRAGMENT POTENTIAL METHOD, General Physics and Astronomy, Physics, Atomic, Molecular & Chemical, 010402 general chemistry, Decomposition analysis, 01 natural sciences, Quantum chemistry, Software, TRANSFER EXCITED-STATES, DENSITY-FUNCTIONAL-THEORY, DIAGRAMMATIC CONSTRUCTION SCHEME, 0103 physical sciences, ddc:530, Physical and Theoretical Chemistry, Graphics, ENERGY DECOMPOSITION ANALYSIS, Physics, Science & Technology, 010304 chemical physics, Chemistry, Physical, business.industry, Suite, GAUSSIAN-BASIS SETS, Physik (inkl. Astronomie), Modular design, 3. Good health, 0104 chemical sciences, MOLECULAR-ORBITAL METHODS, Chemistry, Diagrammatic reasoning, Physical Sciences, Perturbation theory (quantum mechanics), business, Software engineering, SELF-CONSISTENT-FIELD
وصف الملف: application/pdf; Print;
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المؤلفون: Natalie Orms, Kirill Khistyaev, Ksenia B. Bravaya, Anna I. Krylov, Musahid Ahmed, Amir Golan
المصدر: The Journal of Physical Chemistry A. 117:6789-6797
مصطلحات موضوعية: Models, Molecular, Proton, Chemistry, Water, Protonation, Electron, Electronic structure, Potential energy, Pyrimidines, Purines, Chemical physics, Proton transport, Computer Simulation, Molecular orbital, Protons, Physical and Theoretical Chemistry, Atomic physics, Proton-coupled electron transfer
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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: Evgeny Epifanovsky, Ilya Kaliman, Tomasz Kuś, Prashant Uday Manohar, Anna I. Krylov, Arie Landau, Michael Wormit, Kirill Khistyaev, Dmitry Zuev, Andreas Dreuw
المصدر: Journal of computational chemistry. 34(26)
مصطلحات موضوعية: Set (abstract data type), Computational Mathematics, Theoretical computer science, Computer science, Parallel algorithm, General Chemistry, Tensor algebra, Tensor, Data structure, Symmetry (physics), Curse of dimensionality, Computational science, Block (data storage)
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المؤلفون: Oleg Kostko, Anna I. Krylov, Ksenia B. Bravaya, Musahid Ahmed, Kirill Khistyaev, Eugene Kamarchik
المصدر: Faraday discussions. 150
مصطلحات موضوعية: Chemistry, Chemistry, Physical, Ultraviolet Rays, Relaxation (NMR), Static Electricity, Molecular Conformation, Water, Photoionization, Thymine, chemistry.chemical_compound, Delocalized electron, Dipole, Isomerism, Ionization, Electrochemistry, Molecule, Thermodynamics, Physical and Theoretical Chemistry, Ionization energy, Atomic physics, Synchrotrons
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::584a90abebc03f1519479129e957bf6d
https://pubmed.ncbi.nlm.nih.gov/22457954 -
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المؤلفون: Kirill Khistyaev, Stanislav Dolgikh, Anna I. Krylov, Arie Landau
المصدر: The Journal of chemical physics. 132(1)
مصطلحات موضوعية: Water dimer, Coupled cluster, Atomic orbital, Chemistry, Ionization, Extrapolation, General Physics and Astronomy, Physical and Theoretical Chemistry, Atomic physics, Ionization energy, Adiabatic process, Potential energy
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المؤلفون: Kirill Khistyaev, Anna I. Krylov, Xintian Feng, Evgeny Epifanovsky, Yihan Shao, Dmitry Zuev
المصدر: The Journal of Chemical Physics. 139:134105
مصطلحات موضوعية: Physics, Reduction (complexity), Coupled cluster, Atomic orbital, Computational chemistry, Ionization, General Physics and Astronomy, Equations of motion, Electron, Physical and Theoretical Chemistry, Integral equation, Cholesky decomposition, Computational physics