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المؤلفون: Johannes Steinmetzer, Daniel A. Smith, C. David Sherrill, Mark S. Gordon, Nuwan De Silva, Jamshed Anwar, Fang Liu, Henry F. Schaefer, Justin M. Turney, Lee-Ping Wang, Maximilian Scheurer, Annabelle Lolinco, Doaa Altarawy, Jiří Šponer, John D. Chodera, Carlos H. Borca, Rollin A. King, Asem Alenaizan, Jeffrey B. Schriber, David Dotson, Jonathon P. Misiewicz, Heather J. Kulik, Andrew C. Simmonett, Jeffrey R. Wagner, Sebastian J. R. Lee, Theresa L. Windus, Taylor A. Barnes, Peter Kraus, Matthew Welborn, Lori A. Burns, Logan Ward, Andreas Dreuw, Holger Kruse, Devin A. Matthews, Jiyoung Lee, Farhad Ramezanghorbani, Jan Hermann, Roberto Di Remigio, Levi N. Naden, Todd J. Martínez, Joshua T. Horton, John F. Stanton, Sebastian Ehlert, Colton B. Hicks, Adrian G. Hurtado, Zachary L. Glick, Alexander G. Heide, Michael F. Herbst
المصدر: The Journal of chemical physics, vol 155, iss 20
J Chem Physمصطلحات موضوعية: Computer science, Computation, Interoperability, General Physics and Astronomy, 010402 general chemistry, computer.software_genre, 01 natural sciences, ARTICLES, Software, Engineering, Composability, 0103 physical sciences, Physical and Theoretical Chemistry, Chemical Physics, 010304 chemical physics, Database, Application programming interface, business.industry, Modular design, Automation, 0104 chemical sciences, Networking and Information Technology R&D (NITRD), Physical Sciences, Chemical Sciences, GAMESS, business, computer
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48b3b4d904ba13577747299327cdf641
https://resolver.caltech.edu/CaltechAUTHORS:20211206-452781343 -
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المؤلفون: Bernard R. Brooks, Robert A. Shaw, Uğur Bozkaya, Holger Kruse, C. David Sherrill, Francesco A. Evangelista, Konrad Patkowski, Susi Lehtola, A. Eugene DePrince, Zachary L. Glick, Maximilian Scheurer, Lori A. Burns, Matthew C. Schieber, T. Daniel Crawford, Peter Kraus, Justin M. Turney, Rollin A. King, Jonathon P. Misiewicz, Dominic A. Sirianni, Ashutosh Kumar, Yi Xie, Alexander Yu. Sokolov, Jonathan M. Waldrop, Jeffrey B. Schriber, Edward G. Hohenstein, Andrew C. Simmonett, Daniel G. A. Smith, Robert M. Parrish, Joseph Senan O’Brien, Henry F. Schaefer, Raimondas Galvelis, Roberto Di Remigio, Asem Alenaizan, Andrew M. James, Benjamin P. Pritchard
المساهمون: Department of Chemistry
المصدر: J Chem Phys
مصطلحات موضوعية: Computer science, Computation, Interoperability, 116 Chemical sciences, General Physics and Astronomy, FRAGMENT POTENTIAL METHOD, 02 engineering and technology, 010402 general chemistry, computer.software_genre, 01 natural sciences, DENSITY-FUNCTIONAL THEORY, ARTICLES, Software, CONFIGURATION-INTERACTION, 0103 physical sciences, Physical and Theoretical Chemistry, 010306 general physics, Implementation, computer.programming_language, 010304 chemical physics, business.industry, Programming language, ANALYTIC ENERGY GRADIENTS, FROZEN NATURAL ORBITALS, Python (programming language), COUPLED-CLUSTER METHODS, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Workflow, EXCITED-STATES, SINGLE-REFERENCE, Component-based software engineering, Density functional theory, EXCITATION-ENERGIES, ADAPTED PERTURBATION-THEORY, business, 0210 nano-technology, computer
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22e4072a26698e2bfbeb8fcbfc3247b2
https://europepmc.org/articles/PMC7228781/ -
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المؤلفون: Daniel G. A. Smith, Harley R. McAlexander, Konrad Patkowski, A. Eugene DePrince, Ashutosh Kumar, Prakash Verma, Andrew M. James, Edward G. Hohenstein, Alexander Yu. Sokolov, Francesco A. Evangelista, Andrew C. Simmonett, Lori A. Burns, Jérôme F. Gonthier, T. Daniel Crawford, Justin M. Turney, Rollin A. King, C. David Sherrill, Xiao Wang, Robert M. Parrish, Roberto Di Remigio, Ryan M. Richard, Masaaki Saitow, Uğur Bozkaya, Edward F. Valeev, Henry F. Schaefer, Benjamin P. Pritchard
المصدر: J Chem Theory Comput
Journal of chemical theory and computation, vol 13, iss 7مصطلحات موضوعية: Computer science, Interoperability, 010402 general chemistry, Energy minimization, 01 natural sciences, Article, Computational science, Computer Software, Theoretical and Computational Chemistry, 0103 physical sciences, Physical and Theoretical Chemistry, computer.programming_language, Chemical Physics, 010304 chemical physics, business.industry, Python (programming language), Automation, 0104 chemical sciences, Computer Science Applications, Workflow, Coupled cluster, Density functional theory, Biochemistry and Cell Biology, business, computer, Cholesky decomposition
وصف الملف: application/pdf
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المؤلفون: Rollin A. King, Sabre Kais, Andreas Glöss, Hans Peter Lüthi, Gisbert Schneider, Fahhad H. Alharbi, Stefan Heinen, Edward O. Pyzer-Knapp, Martin P. Brändle
المصدر: Journal of Computational Science. 15:65-73
مصطلحات موضوعية: 0301 basic medicine, Data processing, Source data, Parsing, General Computer Science, Computer science, computer.internet_protocol, Programming language, 010402 general chemistry, computer.software_genre, 01 natural sciences, Bottleneck, 0104 chemical sciences, Theoretical Computer Science, 03 medical and health sciences, 030104 developmental biology, Scripting language, Modeling and Simulation, Key (cryptography), Use case, Data mining, computer, XML
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المؤلفون: Trent M. Parker, Bradley E. Carson, Edward G. Hohenstein, Whitney Komorner, C. David Sherrill, Glen L. Brizius, David M. Collard, Rollin A. King
المصدر: Chemistry – A European Journal. 21:19168-19175
مصطلحات موضوعية: Steric effects, chemistry.chemical_classification, Stereochemistry, Organic Chemistry, General Chemistry, Crystal structure, Electronic structure, Catalysis, Crystallography, chemistry, Alkoxy group, Side chain, Molecule, Non-covalent interactions, Pi interaction
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المؤلفون: Alexander G. Heide, Asem Alenaizan, Andrew M. James, Rollin A. King, Boyi Zhang, Adam S. Abbott, Tianyuan Zhang, Leonardo dos Anjos Cunha, Daniel G. A. Smith, Henry F. Schaefer, Lori A. Burns, Eric J. Berquist, Konrad Patkowski, A. Eugene DePrince, Ashutosh Kumar, Daniel Neuhauser, C. David Sherrill, Dominic A. Sirianni, Andrew C. Simmonett, Francesco A. Evangelista, Justin M. Turney, Marvin H. Lechner, Tyler Y. Takeshita, Daniel R. Nascimento, T. Daniel Crawford, Jeffrey B. Schriber, Jonathan M. Waldrop
المصدر: Journal of chemical theory and computation. 14(7)
مصطلحات موضوعية: Quantum chemical, Source code, 010304 chemical physics, Programming language, Computer science, media_common.quotation_subject, NumPy, Python (programming language), 010402 general chemistry, computer.software_genre, 01 natural sciences, Execution time, Quantum chemistry, 0104 chemical sciences, Computer Science Applications, 0103 physical sciences, Linear algebra, Physical and Theoretical Chemistry, Implementation, computer, media_common, computer.programming_language
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المؤلفون: Ashutosh Kumar, Boyi Zhang, Adam S. Abbott, Alexander G. Heide, Daniel R. Nascimento, Marvin H. Lechner, Rollin A. King, T. Daniel Crawford, Lori A. Burns, Justin M. Turney, Andrew C. Simmonett, Dominic A. Sirianni, Andrew M. James, Tianyuan Zhang, C. David Sherrill, Konrad Patkowski, Leonardo dos Anjos Cunha, Francesco A. Evangelista, Eric J. Berquist, A. Eugene DePrince, Daniel G. A. Smith, Henry F. Schaefer, Jeffrey B. Schriber
مصطلحات موضوعية: Physics, Source code, Programming language, media_common.quotation_subject, NumPy, Python (programming language), computer.software_genre, Field (computer science), Development (topology), Linear algebra, Perturbation theory (quantum mechanics), Implementation, computer, computer.programming_language, media_common
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59ccdaaaf23c1c35f1b0e8decc44d405
https://doi.org/10.26434/chemrxiv.5746059.v1 -
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المؤلفون: Jed H. Assam, Rollin A. King, Megan L. Nagel, Rachel A. Lee, Rebecca K. Carlson
المصدر: Molecular Physics. 113:1809-1822
مصطلحات موضوعية: Acrylate, Chemistry, Biophysics, Condensed Matter Physics, Methacrylate, Photochemistry, Lewis acid catalysis, chemistry.chemical_compound, Monomer, Stereospecificity, Polymer chemistry, Lewis acids and bases, Physical and Theoretical Chemistry, Methyl methacrylate, Molecular Biology, Trifluoromethanesulfonate
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المؤلفون: Rollin A. King
المصدر: Molecular Physics. 107:789-795
مصطلحات موضوعية: Dimer, Biophysics, Condensed Matter Physics, chemistry.chemical_compound, Superposition principle, symbols.namesake, chemistry, Potential energy surface, Physics::Atomic and Molecular Clusters, symbols, Physics::Chemical Physics, Physical and Theoretical Chemistry, Perturbation theory, Atomic physics, van der Waals force, Molecular Biology, Scaling, Basis set, Spin-½
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المصدر: International Journal of Quantum Chemistry. 108:1137-1140
مصطلحات موضوعية: Chemistry, Excited state, Singlet fission, Singlet state, State (functional analysis), Physical and Theoretical Chemistry, Atomic physics, Condensed Matter Physics, Spectroscopy, Quantum, Fluorescence, Atomic and Molecular Physics, and Optics, Excitation