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المؤلفون: Matt Newville, Christoph Deil, Donald J. Welch, J.M. de Jong, Renee Otten, Pieter Eendebak, chrisjbremner, Kostis Anagnostopoulos, Chris Mutel, Nate Bogdanowicz, Sebastian Weigand, Victor Negîrneac, Thomas Kluyver, Tal Shiri, Seth Woolley, Quentin Sollet, Nithin Gangadharan, Mišo Belica, Michał Górny, Matthew Goldey, Jacob Rief, Christophe Combelles
Relation: https://github.com/lmfit/asteval/tree/0.9.32; https://doi.org/10.5281/zenodo.592064; https://doi.org/10.5281/zenodo.10775496; oai:zenodo.org:10775496
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المؤلفون: Matt Newville, Christoph Deil, Donald J. Welch, J.M. de Jong, Renee Otten, chrisjbremner, Pieter Eendebak, Kostis Anagnostopoulos, Chris Mutel, Nate Bogdanowicz, Sebastian Weigand, Christophe Combelles, Jacob Rief, Matthew Goldey, Michał Górny, Mišo Belica, Nithin Gangadharan, Quentin Sollet, Seth Woolley, Tal Shiri, Thomas Kluyver, Victor Negîrneac
Relation: https://github.com/newville/asteval/tree/0.9.30; https://doi.org/10.5281/zenodo.592064; https://doi.org/10.5281/zenodo.8051522; oai:zenodo.org:8051522
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المؤلفون: Matt Newville, Christoph Deil, Donald J. Welch, J.M. de Jong, Renee Otten, chrisjbremner, Kostis Anagnostopoulos, Chris Mutel, Nate Bogdanowicz, Jacob Rief, Matthew Goldey, Mišo Belica, Nithin Gangadharan, Pieter Eendebak, Quentin Sollet, Tal Shiri, Thomas Kluyver, Victor Negîrneac
Relation: https://github.com/newville/asteval/tree/0.9.27; https://doi.org/10.5281/zenodo.592064; https://doi.org/10.5281/zenodo.6577715; oai:zenodo.org:6577715
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المؤلفون: Matt Newville, Christoph Deil, Donald J. Welch, J.M. de Jong, Renee Otten, chrisjbremner, Pieter Eendebak, Kostis Anagnostopoulos, Chris Mutel, Nate Bogdanowicz, Jacob Rief, Matthew Goldey, Michał Górny, Mišo Belica, Nithin Gangadharan, Quentin Sollet, Seth Woolley, Tal Shiri, Thomas Kluyver, Victor Negîrneac
Relation: https://github.com/newville/asteval/tree/0.9.28; https://doi.org/10.5281/zenodo.592064; https://doi.org/10.5281/zenodo.7301792; oai:zenodo.org:7301792
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5Software 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: Matthew Goldey, Giulia Galli, Juan J. de Pablo, Yamil J. Colón, Wei Chen, Qinghe Wu, Alexander S. Filatov, Valerii Sharapov, Luping Yu, Donglin Zhao, Zhengxu Cai
المصدر: ACS Applied Materials & Interfaces. 10:10043-10052
مصطلحات موضوعية: chemistry.chemical_classification, Materials science, Organic solar cell, 02 engineering and technology, Electron acceptor, Conjugated system, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Delocalized electron, chemistry.chemical_compound, Crystallography, chemistry, Density of states, General Materials Science, Density functional theory, 0210 nano-technology, HOMO/LUMO, Perylene
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المؤلفون: Matt Newville, Christoph Deil, Donald J. Welch, J.M. de Jong, Renee Otten, chrisjbremner, Kostis Anagnostopoulos, Chris Mutel, Nate Bogdanowicz, Matthew Goldey, Nithin Gangadharan, Quentin Sollet, Tal Shiri, Thomas Kluyver
Relation: https://github.com/newville/asteval/tree/0.9.23; https://doi.org/10.5281/zenodo.592064; https://doi.org/10.5281/zenodo.4567091; oai:zenodo.org:4567091
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المؤلفون: Matt Newville, Christoph Deil, Donald J. Welch, J.M. de Jong, Renee Otten, chrisjbremner, Kostis Anagnostopoulos, Chris Mutel, Nate Bogdanowicz, Jacob Rief, Matthew Goldey, Nithin Gangadharan, Quentin Sollet, Tal Shiri, Thomas Kluyver
Relation: https://github.com/newville/asteval/tree/0.9.24; https://doi.org/10.5281/zenodo.592064; https://doi.org/10.5281/zenodo.5009406; oai:zenodo.org:5009406
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المؤلفون: Andreas W. Hauser, Matthew Goldey, Ehud Tsivion, Ralf Meyer, Thomas Heavey
مصطلحات موضوعية: computational chemistry, molecular physics, ab initio methods
Relation: https://github.com/hauser-group/pyQChem/tree/v1.0.0; https://doi.org/10.5281/zenodo.4550430; https://doi.org/10.5281/zenodo.4550431; oai:zenodo.org:4550431
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المؤلفون: Matt Newville, Christoph Deil, Donald J. Welch, J.M. de Jong, chrisjbremner, Kostis Anagnostopoulos, Chris Mutel, Nate Bogdanowicz, Matthew Goldey, Nithin Gangadharan, Quentin Sollet, Tal Shiri, Thomas Kluyver
Relation: https://github.com/newville/asteval/tree/0.9.20; https://doi.org/10.5281/zenodo.592064; https://doi.org/10.5281/zenodo.4274373; oai:zenodo.org:4274373
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المؤلفون: Matthew Goldey, Giulia Galli, Nicholas P. Brawand, Márton Vörös
المصدر: Chemistry of Materials. 29:1255-1262
مصطلحات موضوعية: Materials science, Condensed matter physics, Band gap, General Chemical Engineering, Silicon quantum dots, Charge (physics), 02 engineering and technology, General Chemistry, Orders of magnitude (numbers), 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Electronic states, Ab initio quantum chemistry methods, Quantum dot, Materials Chemistry, Density functional theory, 0210 nano-technology
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المؤلفون: Matt Newville, Christoph Deil, Donald J. Welch, jmdejong, Kostis Anagnostopoulos, Nate Bogdanowicz, Chris Mutel, chrisjbremner, Thomas Kluyver, Tal Sh, Quentin Sollet, Nithin Gangadharan, Matthew Goldey
Relation: https://github.com/newville/asteval/tree/0.9.15; https://doi.org/10.5281/zenodo.592064; https://doi.org/10.5281/zenodo.3374868; oai:zenodo.org:3374868
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المؤلفون: Martin Head-Gordon, Matthew Goldey, Bastien Belzunces
المصدر: Journal of Chemical Theory and Computation. 11:4159-4168
مصطلحات موضوعية: chemistry.chemical_classification, Databases, Factual, Intermolecular force, Binding energy, Temperature, Potential energy, Molecular physics, Computer Science Applications, symbols.namesake, chemistry, Computational chemistry, symbols, Thermochemistry, Quantum Theory, Non-covalent interactions, Physical and Theoretical Chemistry, van der Waals force, Dispersion (chemistry), Algorithms, Basis set
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المؤلفون: Martin Head-Gordon, Jeffrey B. Neaton, Matthew Goldey, Jonathon Witte
المصدر: Journal of chemical theory and computation, vol 11, iss 4
Witte, J; Goldey, M; Neaton, JB; & Head-Gordon, M. (2015). Beyond energies: Geometries of nonbonded molecular complexes as metrics for assessing electronic structure approaches. Journal of Chemical Theory and Computation, 11(4), 1481-1492. doi: 10.1021/ct501050s. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/2sr487kjمصطلحات موضوعية: Water dimer, Chemical Physics, Series (mathematics), Basis (linear algebra), Chemistry, Intermolecular force, Electronic structure, Computer Science Applications, Computer Software, symbols.namesake, Theoretical and Computational Chemistry, Quantum mechanics, Metric (mathematics), Physics::Atomic and Molecular Clusters, symbols, Biochemistry and Cell Biology, Statistical physics, Perturbation theory (quantum mechanics), Physical and Theoretical Chemistry, van der Waals force
وصف الملف: application/pdf
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المؤلفون: Giulia Galli, Matthew Goldey, Márton Vörös, Nicholas P. Brawand
المصدر: Journal of chemical theory and computation. 13(6)
مصطلحات موضوعية: Physics, Work (thermodynamics), 010304 chemical physics, Nanostructured materials, Ab initio, Charge (physics), 02 engineering and technology, Molecular systems, 021001 nanoscience & nanotechnology, 01 natural sciences, Computer Science Applications, Complex materials, 0103 physical sciences, Energy transformation, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, 0210 nano-technology, Simulation
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المؤلفون: Martin Head-Gordon, Matthew Goldey
المصدر: Chemical Physics Letters. 608:249-254
مصطلحات موضوعية: Range (mathematics), Basis (linear algebra), Computational chemistry, Convergence (routing), Møller–Plesset perturbation theory, Extrapolation, General Physics and Astronomy, Applied mathematics, Limit (mathematics), Function (mathematics), Physical and Theoretical Chemistry, Basis set, Mathematics
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المصدر: Journal of Chemical Theory and Computation. 10:2054-2063
مصطلحات موضوعية: Coulomb operator, Physics, Basis (linear algebra), Quantum mechanics, Intermolecular force, Møller–Plesset perturbation theory, Coulomb, Kohn–Sham equations, Physical and Theoretical Chemistry, Perturbation theory, Basis set, Computer Science Applications
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المؤلفون: Nicholas J. Mayhall, Martin Head-Gordon, Matthew Goldey
المصدر: Journal of Chemical Theory and Computation. 10:589-599
مصطلحات موضوعية: Physics, Atomic orbital, Non-bonding orbital, Quantum mechanics, Molecular orbital, Perturbation theory (quantum mechanics), Physical and Theoretical Chemistry, Eigenfunction, Configuration interaction, Wave function, Spin (physics), Computer Science Applications
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المؤلفون: Matthew Goldey, Martin Head-Gordon, Yihan Shao, Robert A. DiStasio
المصدر: Molecular Physics. 112:836-843
مصطلحات موضوعية: Computer science, Computation, Møller–Plesset perturbation theory, Intermolecular force, Biophysics, Multiprocessing, Condensed Matter Physics, Computational science, Reduction (complexity), Shared memory, Computational chemistry, Physical and Theoretical Chemistry, Perturbation theory, Molecular Biology, Energy (signal processing)
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المؤلفون: Giulia Galli, Daniel R. Reid, Juan J. de Pablo, Matthew Goldey
المصدر: Physical chemistry chemical physics : PCCP. 18(46)
مصطلحات موضوعية: chemistry.chemical_classification, Materials science, 010304 chemical physics, Photovoltaic system, General Physics and Astronomy, Nanotechnology, 02 engineering and technology, Polymer, Electronic structure, 021001 nanoscience & nanotechnology, 01 natural sciences, Planarity testing, Planar, chemistry, Chemical physics, 0103 physical sciences, Thermal, Physical and Theoretical Chemistry, 0210 nano-technology, Ternary operation, Voltage