يعرض 1 - 20 نتائج من 966 نتيجة بحث عن '"Sherrill, C."', وقت الاستعلام: 0.71s تنقيح النتائج
  1. 1
    Academic Journal
    pyVPT2: Interoperable software for anharmonic vibrational frequency calculations.

    المؤلفون: Nelson, Philip M.1 (AUTHOR), Sherrill, C. David1 (AUTHOR) sherrill@gatech.edu

    المصدر: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-6. 6p.

    مصطلحات موضوعية: *QUANTUM chemistry, *PERTURBATION theory, *QUANTUM computing, *SCIENCE projects, *COMPUTER software


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  2. 2
    Academic Journal
    Convergence of the many-body expansion with respect to distance cutoffs in crystals of polar molecules: Acetic acid, formamide, and imidazole.

    المؤلفون: Nelson, Philip M.1 (AUTHOR), Sherrill, C. David1 (AUTHOR) sherrill@gatech.edu

    المصدر: Journal of Chemical Physics. 12/7/2024, Vol. 161 Issue 21, p1-9. 9p.

    مصطلحات موضوعية: *MOLECULAR crystals, *POLAR molecules, *PERTURBATION theory, *CRYSTAL lattices, *IMIDAZOLES


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  3. 3
    Academic Journal
    QCManyBody: A flexible implementation of the many-body expansion.

    المؤلفون: Burns, Lori A.1 (AUTHOR), Sherrill, C. David1 (AUTHOR), Pritchard, Benjamin P.2 (AUTHOR) bpp4@vt.edu

    المصدر: Journal of Chemical Physics. 10/21/2024, Vol. 161 Issue 15, p1-12. 12p.

    مصطلحات موضوعية: *QUANTUM chemistry, *RESEARCH personnel, *COMPUTER software, *SCRIPTS, *GEOMETRY


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  4. 4
    Academic Journal
    Electrostatically embedded symmetry-adapted perturbation theory.

    المؤلفون: Glick, Caroline S., Alenaizan, Asem, Cheney, Daniel L., Cavender, Chapin E., Sherrill, C. David

    المصدر: Journal of Chemical Physics; 10/7/2024, Vol. 161 Issue 13, p1-17, 17p

    مصطلحات موضوعية: PERTURBATION theory, QUANTUM mechanics, COVALENT bonds, WATER use, ELECTROSTATICS


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  5. 5
    Academic Journal
    Optimization of damping function parameters for -D3 and -D4 dispersion models for Hartree–Fock based symmetry-adapted perturbation theory.

    المؤلفون: Wallace, Austin M.1 (AUTHOR), Sherrill, C. David2 (AUTHOR) sherrill@gatech.edu

    المصدر: Journal of Chemical Physics. 9/21/2024, Vol. 161 Issue 11, p1-15. 15p.

    مصطلحات موضوعية: *PERTURBATION theory, *DENSITY functional theory, *INTERMOLECULAR interactions, *ELECTROSTATICS, *DISPERSION (Chemistry), *INTRAMOLECULAR proton transfer reactions


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  6. 6
    Academic Journal
    Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian.

    المؤلفون: Jiang, Andy, Glick, Zachary L., Poole, David, Turney, Justin M., Sherrill, C. David, Schaefer III, Henry F.

    المصدر: Journal of Chemical Physics; 8/28/2024, Vol. 161 Issue 8, p1-20, 20p

    مصطلحات موضوعية: COUPLED-cluster theory, NATURAL orbitals, WATER clusters, ORBITAL interaction, KILLER whale


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  7. 7
    Academic Journal
    A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation.

    المؤلفون: Poole, David, Williams-Young, David B., Jiang, Andy, Glick, Zachary L., Sherrill, C. David

    المصدر: Journal of Chemical Physics; 8/7/2024, Vol. 161 Issue 5, p1-12, 12p

    مصطلحات موضوعية: DENSITY functional theory, QUANTUM chemistry, ALGORITHMS, MATRICES (Mathematics), ATOMS


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  8. 8
    Academic Journal
    Broadening access to small-molecule parameterization with the force field toolkit.

    المؤلفون: Zeng, Yunlin, Pavlova, Anna, Nelson, Philip M., Glick, Zachary L., Yang, Lan, Pang, Yui Tik, Spivak, Mariano, Licari, Giuseppe, Tajkhorshid, Emad, Sherrill, C. David, Gumbart, James C.

    المصدر: Journal of Chemical Physics; 6/28/2024, Vol. 160 Issue 24, p1-12, 12p

    مصطلحات موضوعية: MOLECULAR dynamics, SMALL molecules, PARAMETERIZATION, PROTEIN-protein interactions, KILLER whale, PARSING (Computer grammar)


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  9. 9
    Academic Journal
    Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

    المؤلفون: Smith, Daniel GA, Lolinco, Annabelle T, Glick, Zachary L, Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A, Borca, Carlos H, Di Remigio, Roberto, Dotson, David L, Ehlert, Sebastian, Heide, Alexander G, Herbst, Michael F, Hermann, Jan, Hicks, Colton B, Horton, Joshua T, Hurtado, Adrian G, Kraus, Peter, Kruse, Holger, Lee, Sebastian JR, Misiewicz, Jonathon P, Naden, Levi N, Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B, Simmonett, Andrew C, Steinmetzer, Johannes, Wagner, Jeffrey R, Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D, Dreuw, Andreas, Kulik, Heather J, Liu, Fang, Martínez, Todd J, Matthews, Devin A, Schaefer, Henry F, Šponer, Jiří, Turney, Justin M, Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A, Stanton, John F, Gordon, Mark S, Windus, Theresa L, Sherrill, C David, Burns, Lori A

    المصدر: The Journal of Chemical Physics. 155(20)

    مصطلحات موضوعية: Networking and Information Technology R&D (NITRD), Physical Sciences, Chemical Sciences, Engineering, Chemical Physics

    وصف الملف: application/pdf

    URL الوصول: https://escholarship.org/uc/item/4h8041v9

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  10. 10
    Academic Journal
    A physics-aware neural network for protein–ligand interactions with quantum chemical accuracy

    المؤلفون: Glick, Zachary L., Metcalf, Derek P., Glick, Caroline S., Spronk, Steven A., Koutsoukas, Alexios, Cheney, Daniel L., Sherrill, C. David

    المساهمون: Division of Chemistry, National Science Foundation Graduate Research Fellowship Program, Bristol-Myers Squibb, National Science Foundation

    المصدر: Chemical Science ; ISSN 2041-6520 2041-6539

    الاتاحة: http://dx.doi.org/10.1039/d4sc01029a
    http://pubs.rsc.org/en/content/articlepdf/2024/SC/D4SC01029A

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  11. 11
    Academic Journal
    Directional Δ G Neural Network (DrΔ G-Net): A Modular Neural Network Approach to Binding Free Energy Prediction

    المؤلفون: Metcalf, Derek P., Glick, Zachary L., Bortolato, Andrea, Jiang, Andy, Cheney, Daniel L., Sherrill, C. David

    المساهمون: Division of Chemistry, National Science Foundation Graduate Research Fellowship Program

    المصدر: Journal of Chemical Information and Modeling ; volume 64, issue 6, page 1907-1918 ; ISSN 1549-9596 1549-960X

    الاتاحة: http://dx.doi.org/10.1021/acs.jcim.3c02054
    https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c02054

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  12. 12
    Academic Journal
    Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations.

    المؤلفون: Nelson, Philip M., Glick, Zachary L., Sherrill, C. David

    المصدر: Journal of Chemical Physics; 9/7/2023, Vol. 159 Issue 9, p1-11, 11p

    مصطلحات موضوعية: COUPLED-cluster theory, QUANTUM computing, QUANTUM chemistry, MOLECULES


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  13. 13
    Academic Journal
    A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions

    المؤلفون: Spronk, Steven A., Glick, Zachary L., Metcalf, Derek P., Sherrill, C. David, Cheney, Daniel L.

    المساهمون: National Science Foundation

    المصدر: Scientific Data ; volume 10, issue 1 ; ISSN 2052-4463

    الاتاحة: http://dx.doi.org/10.1038/s41597-023-02443-1
    https://www.nature.com/articles/s41597-023-02443-1.pdf
    https://www.nature.com/articles/s41597-023-02443-1

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  14. 14
    Academic Journal
    High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs

    المؤلفون: Kumawat, Rameshwar L., Sherrill, C. David

    المساهمون: Division of Chemistry

    المصدر: Journal of Chemical Information and Modeling ; volume 63, issue 10, page 3150-3157 ; ISSN 1549-9596 1549-960X

    الاتاحة: http://dx.doi.org/10.1021/acs.jcim.3c00428
    https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00428

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  15. 15
    Academic Journal
    Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

    المؤلفون: Parrish, Robert M, Burns, Lori A, Smith, Daniel GA, Simmonett, Andrew C, DePrince, A Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T Daniel, Sherrill, C David

    المصدر: Journal of Chemical Theory and Computation. 13(7)

    مصطلحات موضوعية: Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics, Physical chemistry, Theoretical and computational chemistry

    وصف الملف: application/pdf

    URL الوصول: https://escholarship.org/uc/item/00h3895r

    View record in eScholarship

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  16. 16
    Academic Journal
    A quantitative assessment of deformation energy in intermolecular interactions: How important is it?

    المؤلفون: Sargent, Caroline T., Kasera, Raina, Glick, Zachary L., Sherrill, C. David, Cheney, Daniel L.

    المصدر: Journal of Chemical Physics; 6/28/2023, Vol. 158 Issue 24, p1-13, 13p

    مصطلحات موضوعية: INTERMOLECULAR interactions, COMPUTATIONAL chemistry, HYDROGEN bonding, BINDING energy, DIMERS, MOLECULAR clusters


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  17. 17
    Academic Journal
    Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion.

    المؤلفون: Borca, Carlos H., Glick, Zachary L., Metcalf, Derek P., Burns, Lori A., Sherrill, C. David

    المصدر: Journal of Chemical Physics; 6/21/2023, Vol. 158 Issue 23, p1-17, 17p

    مصطلحات موضوعية: MOLECULAR crystals, PERTURBATION theory, BENZENE, SMALL molecules, ENERGY consumption, DIMERS


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  18. 18
    Academic Journal
    Put Learning in High Gear: Coherence Accelerates Literacy Curriculum Goals

    المؤلفون: Avins, Jeremy, Huttner, Nathan, Miller, Sherrill C.

    المصدر: Learning Professional. Jun 2019 40(3):58-62.

    Peer Reviewed: Y

    Page Count: 5

    Descriptors: Academic Achievement, Literacy Education, Public Schools, Language Arts, Curriculum Development, Faculty Development, English Instruction, Curriculum Implementation, Integrated Curriculum, Alignment (Education), Control Groups, School Districts, Middle Schools

    مصطلحات جغرافية: North Carolina

    URL الوصول: https://learningforward.org/journal/learning-better-by-learning-together/put-learning-in-high-gear/


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  19. 19
    Academic Journal
    Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine.

    المؤلفون: Xie, Yi, Glick, Zachary L., Sherrill, C. David

    المصدر: Journal of Chemical Physics; 3/7/2023, Vol. 158 Issue 9, p1-11, 11p

    مصطلحات موضوعية: CARBON dioxide, MOLECULAR crystals, BENZENE, PERTURBATION theory, DISPERSION (Chemistry), TRIAZINES


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  20. 20
    Report
    Tensor hypercontraction: A universal technique for the resolution of matrix elements of local, finite-range $N$-body potentials in many-body quantum problems

    المؤلفون: Parrish, Robert M., Hohenstein, Edward G., Schunck, Nicolas F., Sherrill, C. David, Martinez, Todd J.

    المصدر: Phys. Rev. Lett. 111, 132505 (2013)

    مصطلحات موضوعية: Nuclear Theory, Physics - Chemical Physics, Physics - Computational Physics

    URL الوصول: http://arxiv.org/abs/1301.5064

    View record in Arxiv

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