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1
المؤلفون: Boyi Z. Abbott, Adam S. Abbott, Henry F. Schaefer, Justin M. Turney
المصدر: The Journal of Physical Chemistry Letters. 12:3232-3239
مصطلحات موضوعية: 010304 chemical physics, Automatic differentiation, Computer science, business.industry, Computation, Basis function, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Range (mathematics), Coupled cluster, Software, 0103 physical sciences, Numerical differentiation, Applied mathematics, General Materials Science, Perturbation theory (quantum mechanics), Physical and Theoretical Chemistry, business
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2
المؤلفون: Doaa Altarawy, Justin M. Turney, Boyi Zhang, Adam S. Abbott, Henry F. Schaefer, Daniel G. A. Smith
المصدر: Journal of Chemical Theory and Computation. 15:4386-4398
مصطلحات موضوعية: 010304 chemical physics, Artificial neural network, Computer science, business.industry, Computation, Process (computing), Grid, Machine learning, computer.software_genre, 01 natural sciences, Computer Science Applications, Data set, symbols.namesake, Software, 0103 physical sciences, Hyperparameter optimization, symbols, Artificial intelligence, Physical and Theoretical Chemistry, business, Gaussian process, computer
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3
المؤلفون: Henry F. Schaefer, Adam S. Abbott, Gustavo J R Aroeira, Sarah N. Elliott, Justin M. Turney
المصدر: Physical Chemistry Chemical Physics. 21:17760-17771
مصطلحات موضوعية: Materials science, Ab initio, Oxide, General Physics and Astronomy, Thermodynamics, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Kinetic energy, 01 natural sciences, 0104 chemical sciences, Transition state theory, chemistry.chemical_compound, Reaction rate constant, Energy profile, chemistry, Rigid rotor, Physical and Theoretical Chemistry, 0210 nano-technology, Harmonic oscillator
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02a9fb4cc6cdf4d55b6c987dfdd8e13e
https://doi.org/10.1039/c9cp03480c -
4
المؤلفون: Matthew M, Davis, Jared D, Weidman, Adam S, Abbott, Gary E, Douberly, Justin M, Turney, Henry F, Schaefer
المصدر: The Journal of chemical physics. 151(12)
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5
المؤلفون: Henry F. Schaefer, W. James Morgan, Alexander T. Winkles, J. Wayne Mullinax, Nery Villegas-Escobar, Adam S. Abbott, Walter E. Turner, Xiao Wang, Justin M. Turney, Marissa L. Estep
المصدر: Physical Chemistry Chemical Physics. 19:27275-27287
مصطلحات موضوعية: Vinyl alcohol, 010304 chemical physics, Radical, Butanol, Ab initio, General Physics and Astronomy, Alcohol, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, chemistry.chemical_compound, Coupled cluster, chemistry, Computational chemistry, 0103 physical sciences, Hydroxyl radical, Physical and Theoretical Chemistry, Conformational isomerism
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50afe724944dfb9f73c1638820f938ed
https://doi.org/10.1039/c7cp04671e -
6
المؤلفون: Adam S, Abbott, Zach L, Glick, Henry F, Schaefer
المصدر: The Journal of chemical physics. 149(9)
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7
المؤلفون: Justin M. Turney, Henry F. Schaefer, Gary E. Douberly, Jared D. Weidman, Adam S. Abbott, Matthew M. Davis
المصدر: The Journal of Chemical Physics. 151:124302
مصطلحات موضوعية: 010304 chemical physics, Electronic correlation, Chemistry, Radical, Ab initio, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Dissociation (chemistry), 0104 chemical sciences, chemistry.chemical_compound, Reaction rate constant, Computational chemistry, 0103 physical sciences, Steric factor, Physical and Theoretical Chemistry, Isomerization, Methyl group
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8
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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9
المؤلفون: Adam S. Abbott, Henry F. Schaefer
المصدر: The journal of physical chemistry. A. 122(9)
مصطلحات موضوعية: 010304 chemical physics, Electronic correlation, Basis (linear algebra), Chemistry, Structure (category theory), Ab initio, 010402 general chemistry, 01 natural sciences, Bond-dissociation energy, 0104 chemical sciences, Bond length, Coupled cluster, 0103 physical sciences, Physical and Theoretical Chemistry, Atomic physics, Basis set
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10
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