يعرض 1 - 20 نتائج من 304 نتيجة بحث عن '"Jackson, Koblar A."', وقت الاستعلام: 0.78s تنقيح النتائج
  1. 1
    Report
    Atomic Ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms

    المؤلفون: Maniar, Rohan, Shukla, Priyanka B., Johnson, J. Karl, Jackson, Koblar A., Perdew, John P.

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2409.07438

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  2. 2
    Report
    Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods

    المؤلفون: Mishra, Prakash, Yamamoto, Yoh, Johnson, J. Karl, Jackson, Koblar A., Zope, Rajendra R., Baruah, Tunna

    المصدر: J. Chem. Phys. 156, 014306 (2022)

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2205.05802

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  3. 3
    Academic Journal
    Electronic structure simulations in the cloud computing environment.

    المؤلفون: Bylaska, Eric J., Panyala, Ajay, Bauman, Nicholas P., Peng, Bo, Pathak, Himadri, Mejia-Rodriguez, Daniel, Govind, Niranjan, Williams-Young, David B., Aprà, Edoardo, Bagusetty, Abhishek, Mutlu, Erdal, Jackson, Koblar A., Baruah, Tunna, Yamamoto, Yoh, Pederson, Mark R., Withanage, Kushantha P. K., Pedroza-Montero, Jesús N., Bilbrey, Jenna A., Choudhury, Sutanay, Firoz, Jesun

    المصدر: Journal of Chemical Physics; 10/21/2024, Vol. 161 Issue 15, p1-31, 31p

    مصطلحات موضوعية: COMPUTATIONAL chemistry, CLOUD computing, QUANTUM computing, ELECTRONIC structure, TECHNOLOGICAL progress


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  4. 4
    Report
    Electronic Structure of Mononuclear Cu-based Molecule from Density-Functional Theory with Self-Interaction Correction

    المؤلفون: Karanovich, Anri, Yamamoto, Yoh, Jackson, Koblar Alan, Park, Kyungwha

    مصطلحات موضوعية: Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2104.10327

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  5. 5
    Academic Journal
    Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory.

    المؤلفون: Karanovich, Anri1 (AUTHOR), Jackson, Koblar Alan2 (AUTHOR), Park, Kyungwha1 (AUTHOR) kyungwha@vt.edu

    المصدر: Journal of Chemical Physics. 7/7/2024, Vol. 161 Issue 1, p1-21. 21p.

    مصطلحات موضوعية: *HYPERFINE interactions, *NUCLEAR spin, *QUANTUM information science, *ATOMIC nucleus, *SPIN polarization, *ATOMIC number, *TRANSITION metal alloys


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  6. 6
    Report
    Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction

    المؤلفون: Bhattarai, Puskar, Santra, Biswajit, Wagle, Kamal, Yamamoto, Yoh, Zope, Rajendra R., Ruzsinszky, Adrienn, Jackson, Koblar Alan, Perdew, John P.

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Other Condensed Matter

    URL الوصول: http://arxiv.org/abs/2101.02743

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  7. 7
    Report
    Self-Interaction Correction in Water-Ion Clusters

    المؤلفون: Wagle, Kamal, Santra, Biswajit, Bhattarai, Puskar, Shahi, Chandra, Pederson, Mark R., Jackson, Koblar A., Perdew, John P.

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2012.13469

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  8. 8
    Report
    Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods

    المؤلفون: Akter, Sharmin, Yamamoto, Yoh, Diaz, Carlos M., Jackson, Koblar A., Zope, Rajendra R., Baruah, Tunna

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

    URL الوصول: http://arxiv.org/abs/2009.14460

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  9. 9
    Report
    The Fermi-L\'owdin self-interaction correction for ionization energies of organic molecules

    المؤلفون: Adhikari, Santosh, Santra, Biswajit, Ruan, Shiqi, Bhattarai, Puskar, Nepal, Niraj K., Jackson, Koblar A., Ruzsinszky, Adrienn

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Other Condensed Matter

    URL الوصول: http://arxiv.org/abs/2008.05057

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  10. 10
    Report
    A Step in the Direction of Resolving the Paradox of Perdew-Zunger Self-interaction Correction. II. Gauge Consistency of the Energy Density at Three Levels of Approximation

    المؤلفون: Bhattarai, Puskar, Wagle, Kamal, Shahi, Chandra, Yamamoto, Yoh, Romero, Selim, Santra, Biswajit, Zope, Rajendra R., Peralta, Juan E., Jackson, Koblar A., Perdew, John P.

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Other Condensed Matter

    URL الوصول: http://arxiv.org/abs/2004.12233

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  11. 11
    Report
    Importance of self-interaction-error removal in density functional calculations on water cluster anions

    المؤلفون: Vargas, Jorge, Ufondu, Peter, Baruah, Tunna, Yamamoto, Yoh, Jackson, Koblar A., Zope, Rajendra R.

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

    URL الوصول: http://arxiv.org/abs/2002.03481

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  12. 12
    Report
    A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

    المؤلفون: Zope, Rajendra R., Yamamoto, Yoh, Diaz, Carlos, Baruah, Tunna, Peralta, Juan E., Jackson, Koblar A., Santra, Biswajit, Perdew, John P.

    مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/1911.08659

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  13. 13
    Report
    Fermi-L\'owdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

    المؤلفون: Yamamoto, Yoh, Diaz, Carlos M., Basurto, Luis, Jackson, Koblar A., Baruah, Tunna, Zope, Rajendra R.

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science

    URL الوصول: http://arxiv.org/abs/1909.13175

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  14. 14
    Report
    Impacts of Quantum Chemistry Calculations on Exoplanetary Science, Planetary Astronomy, and Astrophysics

    المؤلفون: Kao, Der-you, Gacesa, Marko, Wentzcovitch, Renata M., Domagal-Goldman, Shawn, Kopparapu, Ravi K., Klippenstein, Stephen J., Charnley, Steven B., Henning, Wade G., Renaud, Joe, Romani, Paul, Lee, Yuni, Nixon, Conor A., Jackson, Koblar A., Cordiner, Martin A., Lombardo, Nicholas A., Wieman, Scott, Airapetian, Vladimir, Allen, Veronica, Pidhorodetska, Daria, Kohler, Erika, Moses, Julianne, Livengood, Timothy A., Simkus, Danielle N., Planavsky, Noah J., Dong, Chuanfei, Yuen, David A., Berg, Arie van den, Pavlov, Alexander A., Fortney, Jonathan J.

    مصطلحات موضوعية: Astrophysics - Earth and Planetary Astrophysics

    URL الوصول: http://arxiv.org/abs/1904.07161

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  15. 15
    Report
    Stretched or noded orbital densities and self-interaction correction in density functional theory

    المؤلفون: Shahi, Chandra, Bhattarai, Puskar, Wagle, Kamal, Santra, Biswajit, Schwalbe, Sebastian, Hahn, Torsten, Kortus, Jens, Jackson, Koblar A., Peralta, Juan E., Trepte, Kai, Lehtola, Susi, Nepal, Niraj K., Myneni, Hemanadhan, Neupane, Bimal, Adhikari, Santosh, Ruzsinszky, Adrienn, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R., Perdew, John P.

    المصدر: J. Chem. Phys. 150, 174102 (2019)

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science, Physics - Atomic and Molecular Clusters

    URL الوصول: http://arxiv.org/abs/1903.00611

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  16. 16
    Academic Journal
    The rise and fall of stretched bond errors: Extending the analysis of Perdew–Zunger self-interaction corrections of reaction barrier heights beyond the LSDA.

    المؤلفون: Singh, Yashpal, Peralta, Juan E., Jackson, Koblar A.

    المصدر: Journal of Chemical Physics; 3/28/2024, Vol. 160 Issue 12, p1-11, 11p

    مصطلحات موضوعية: DENSITY functionals, BOND prices, DENSITY functional theory, CHEMICAL reactions, FUNCTIONALS


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  17. 17
    Academic Journal
    Bond length alternation of π-conjugated polymers predicted by the Fermi–Löwdin orbital self-interaction correction method.

    المؤلفون: Nguyen, Duyen B.1 (AUTHOR), Jackson, Koblar A.1 (AUTHOR), Peralta, Juan E.1 (AUTHOR) peral1j@cmich.edu

    المصدر: Journal of Chemical Physics. 1/7/2024, Vol. 160 Issue 1, p1-8. 8p.

    مصطلحات موضوعية: *CONJUGATED polymers, *CHEMICAL bond lengths, *ELECTRON configuration, *ELECTRON delocalization, *DENSITY functional theory, *NATURAL orbitals


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  18. 18
    Academic Journal
    Use of FLOSIC for understanding anion-solvent interactions.

    المؤلفون: Pederson, Mark R., Withanage, Kushantha P. K., Hooshmand, Zahra, Johnson, Alex I., Baruah, Tunna, Yamamoto, Yoh, Zope, Rajendra R., Kao, Der-You, Shukla, Priyanka B., Johnson, J. Karl, Peralta, Juan E., Jackson, Koblar A.

    المصدر: Journal of Chemical Physics; 2023, Vol. 159 Issue 15, p1-13, 13p

    مصطلحات موضوعية: ELECTRON donor-acceptor complexes, CROWDSOURCING, COULOMB potential, CHROMIUM isotopes, IONIZATION energy, EIGENVALUES, ATMOSPHERE


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  19. 19
    Academic Journal
    How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?

    المؤلفون: Shukla, Priyanka B., Mishra, Prakash, Baruah, Tunna, Zope, Rajendra R., Jackson, Koblar A., Johnson, J. Karl

    المساهمون: U.S. Department of Energy

    المصدر: The Journal of Physical Chemistry A ; volume 127, issue 7, page 1750-1759 ; ISSN 1089-5639 1520-5215

    الاتاحة: http://dx.doi.org/10.1021/acs.jpca.2c07894
    https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c07894

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  20. 20
    Academic Journal
    Self-interaction error overbinds water clusters but cancels in structural energy differences

    المؤلفون: Sharkas, Kamal, Wagle, Kamal, Santra, Biswajit, Akter, Sharmin, Zope, Rajendra R., Baruah, Tunna, Jackson, Koblar A., Perdew, John P., Peralta, Juan E.

    المصدر: Proceedings of the National Academy of Sciences of the United States of America, 2020 May . 117(21), 11283-11288.

    URL الوصول: https://www.jstor.org/stable/26930949

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