يعرض 1 - 10 نتائج من 14 نتيجة بحث عن '"J. Emiliano Deustua"', وقت الاستعلام: 1.14s تنقيح النتائج
  1. 1
    Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction?

    المؤلفون: Jun Shen, Ilias Magoulas, J. Emiliano Deustua, Karthik Gururangan, Piotr Piecuch

    المصدر: Journal of Chemical Theory and Computation. 17:4006-4027

    مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Nuclear Theory, 010304 chemical physics, Computation, FOS: Physical sciences, Computational Physics (physics.comp-ph), Configuration interaction, 01 natural sciences, Computer Science Applications, Nuclear Theory (nucl-th), Moment (mathematics), Amplitude, Coupled cluster, Operator (computer programming), Physics - Chemical Physics, 0103 physical sciences, Cluster (physics), Applied mathematics, Physical and Theoretical Chemistry, Wave function, Physics - Computational Physics, Mathematics

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9ce37c8d5d957cb8589f67e5e62f499
    https://doi.org/10.1021/acs.jctc.1c00181

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  2. 2
    Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning

    المؤلفون: Fenris Lu, Lixue Cheng, Ryan J. DiRisio, Jacob M. Finney, Mark A. Boyer, Pattarapon Moonkaen, Jiace Sun, Sebastian J. R. Lee, J. Emiliano Deustua, Thomas F. Miller, Anne B. McCoy

    مصطلحات موضوعية: Physical and Theoretical Chemistry

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::337e83e8e01962ece241f6ee66f0a254
    https://resolver.caltech.edu/CaltechAUTHORS:20220721-8916000

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  3. 3
    Fast Near

    المؤلفون: Fenris, Lu, Lixue, Cheng, Ryan J, DiRisio, Jacob M, Finney, Mark A, Boyer, Pattarapon, Moonkaen, Jiace, Sun, Sebastian J R, Lee, J Emiliano, Deustua, Thomas F, Miller, Anne B, McCoy

    المصدر: The journal of physical chemistry. A. 126(25)

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::4c038ffe17aaffd20ddf72fdd8d213c4
    https://pubmed.ncbi.nlm.nih.gov/35715227

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  4. 4
    Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression

    المؤلفون: Lixue Cheng, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla, Thomas F. Miller

    مصطلحات موضوعية: Chemical Physics (physics.chem-ph), FOS: Computer and information sciences, Computer Science - Machine Learning, Physics - Chemical Physics, General Physics and Astronomy, FOS: Physical sciences, Physical and Theoretical Chemistry, Machine Learning (cs.LG)

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::420208d1f5652076246955ca88fadf50

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  5. 5
    Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals

    المؤلفون: Jun Shen, J. Emiliano Deustua, Stephen Yuwono, Piotr Piecuch, Arnab Chakraborty

    مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, General Physics and Astronomy, FOS: Physical sciences, Physical and Theoretical Chemistry, Computational Physics (physics.comp-ph), Physics - Computational Physics

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18b9557f136731392399386b84980cb0

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  6. 6
    High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction

    المؤلفون: Karthik Gururangan, Jun Shen, Piotr Piecuch, J. Emiliano Deustua

    مصطلحات موضوعية: Physics, Chemical Physics (physics.chem-ph), Quantum Monte Carlo, General Physics and Astronomy, FOS: Physical sciences, Configuration interaction, Computational Physics (physics.comp-ph), Moment (mathematics), symbols.namesake, chemistry.chemical_compound, Coupled cluster, chemistry, Excited state, Quantum mechanics, Physics - Chemical Physics, symbols, Cyclobutadiene, Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Wave function, Physics - Computational Physics

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5c5a0bd35cad3816c33668b5242bdc2
    http://arxiv.org/abs/2107.10994

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  7. 7
    High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions: Further Details and Comparisons

    المؤلفون: Jun Shen, Piotr Piecuch, J. Emiliano Deustua

    مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics, 010304 chemical physics, Computation, Quantum Monte Carlo, Monte Carlo method, FOS: Physical sciences, General Physics and Astronomy, Computational Physics (physics.comp-ph), Configuration interaction, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Moment (mathematics), chemistry.chemical_compound, Coupled cluster, chemistry, Excited state, Quantum mechanics, Physics - Chemical Physics, 0103 physical sciences, Cyclobutadiene, Physical and Theoretical Chemistry, Physics - Computational Physics

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1025b0739b2f85f656ebcab86f8f32c9
    http://arxiv.org/abs/2102.10158

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  8. 8
    The Ground State Electronic Energy of Benzene

    المؤلفون: Enhua Xu, Cyrus Umrigar, Ilias Magoulas, Janus J. Eriksen, Wenjian Liu, Mark R. Hoffmann, Ali Alavi, Ning Zhang, Khaldoon Ghanem, K. Birgitta Whaley, Piotr Piecuch, Jun Shen, Seung-Hoon Lee, Tyler A. Anderson, Yuan Yao, Daniel S. Levine, Martin Head-Gordon, J. Emiliano Deustua, Norm M. Tubman, Diptarka Hait, Seiichiro Ten-no, Sandeep Sharma, Garnet Kin-Lic Chan, Jürgen Gauss

    المساهمون: Eriksen, Janus J [0000-0001-8583-3842], Hait, Diptarka [0000-0003-1570-920X], Hoffmann, Mark R [0000-0001-6016-8620], Lee, Seunghoon [0000-0003-3665-587X], Levine, Daniel S [0000-0001-8921-3659], Magoulas, Ilias [0000-0003-3252-9112], Tubman, Norm M [0000-0002-9577-8485], Head-Gordon, Martin [0000-0002-4309-6669], Liu, Wenjian [0000-0002-1630-3466], Piecuch, Piotr [0000-0002-7207-1815], Sharma, Sandeep [0000-0002-6598-8887], Apollo - University of Cambridge Repository

    المصدر: The journal of physical chemistry letters, vol 11, iss 20

    مصطلحات موضوعية: Computer science, physics.chem-ph, FOS: Physical sciences, Electronic structure, 01 natural sciences, Full configuration interaction, Quality (physics), 5102 Atomic, Molecular and Optical Physics, Affordable and Clean Energy, Physics - Chemical Physics, 0103 physical sciences, General Materials Science, Statistical physics, Physical and Theoretical Chemistry, 010306 general physics, Basis set, Chemical Physics (physics.chem-ph), 34 Chemical Sciences, 010304 chemical physics, 3. Good health, Physical Sciences, Chemical Sciences, 3406 Physical Chemistry, Benchmark (computing), 7 Affordable and Clean Energy, Electronic energy, Ground state, 51 Physical Sciences, Energy (signal processing)

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c5d77b7e2a14018340a7c9aa16b89b0
    https://escholarship.org/uc/item/6vm4w6tr

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  9. 9
    Recent developments in the general atomic and molecular electronic structure system

    المؤلفون: Tosaporn Sattasathuchana, Laura Carrington, Jun Shen, Emilie B. Guidez, Lyudmila V. Slipchenko, Vaibhav Sundriyal, Giuseppe M. J. Barca, Joe Ivanic, Federico Zahariev, Buu Q. Pham, Hui Li, David Poole, Klaus Ruedenberg, J. Emiliano Deustua, Anastasia O. Gunina, Bryce Westheimer, Hiroya Nakata, Luke Roskop, Joani Mato, Spencer R. Pruitt, Wei Li, Colleen Bertoni, Sarom S. Leang, Vladimir Mironov, Jorge L. Galvez Vallejo, Ilias Magoulas, Michael W. Schmidt, Dipayan Datta, Jeffrey R. Gour, Masha Sosonkina, Stephan Irle, Dmitri G. Fedorov, Peng Xu, Marta Włoch, Karol Kowalski, Taylor Harville, Piotr Piecuch, Alistair P. Rendell, Jesse J. Lutz, Mark S. Gordon, Nuwan De Silva, Ananta Tiwari

    المصدر: The Journal of chemical physics. 152(15)

    مصطلحات موضوعية: 010304 chemical physics, Computer science, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computational science, Coupled cluster, Tight binding, Power consumption, Molecular electronic structure, 0103 physical sciences, GAMESS, Density functional theory, Physical and Theoretical Chemistry, Fragment molecular orbital

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69c182b06f33eaa5a102c7eb4315deea
    https://pubmed.ncbi.nlm.nih.gov/32321259

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  10. 10
    Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations

    المؤلفون: Stephen H. Yuwono, J. Emiliano Deustua, Jun Shen, Piotr Piecuch

    المصدر: The Journal of chemical physics. 150(11)

    مصطلحات موضوعية: Physics, 010304 chemical physics, Computation, Quantum Monte Carlo, Monte Carlo method, General Physics and Astronomy, Equations of motion, Configuration interaction, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, Coupled cluster, Excited state, 0103 physical sciences, Molecule, Physical and Theoretical Chemistry

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff3bf9221ec8ddf3fdfa7516703b9fd8
    https://pubmed.ncbi.nlm.nih.gov/30902012

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