المؤلفون: Zhou, Chen, Neubert, Marlen, Koide, Yuri, Zhang, Yumeng, Vuong, Van-Quan, Schlöder, Tobias, Dehnen, Stefanie, Friederich, Pascal

مصطلحات موضوعية: Computer Science - Machine Learning, Condensed Matter - Materials Science, Computer Science - Distributed, Parallel, and Cluster Computing, Physics - Chemical Physics, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2412.00401

المؤلفون: Zhou, Chen, Neubert, Marlen, Koide, Yuri, Zhang, Yumeng, Vuong, Van-Quan, Schlöder, Tobias, Dehnen, Stefanie, Friederich, Pascal

مصطلحات موضوعية: Machine Learning (cs.LG), Materials Science (cond-mat.mtrl-sci), Distributed, Parallel, and Cluster Computing (cs.DC), Chemical Physics (physics.chem-ph), Computational Physics (physics.comp-ph), ddc:004, DATA processing & computer science, info:eu-repo/classification/ddc/004

وصف الملف: application/pdf

Relation: https://publikationen.bibliothek.kit.edu/1000177857; https://publikationen.bibliothek.kit.edu/1000177857/156377594; https://doi.org/10.5445/IR/1000177857

الاتاحة: https://publikationen.bibliothek.kit.edu/1000177857
https://publikationen.bibliothek.kit.edu/1000177857/156377594
https://doi.org/10.5445/IR/1000177857

المؤلفون: Gómez-Flores, Claudia L., Maag, Denis, Kansari, Mayukh, Vuong, Van-Quan, Irle, Stephan, Gräter, Frauke, Kubař, Tomáš, Elstner, Marcus

المصدر: Journal of Chemical Theory and Computation, 18 (2), 1213–1226 ; ISSN: 1549-9618, 1549-9626

مصطلحات موضوعية: ddc:570, Life sciences, biology, info:eu-repo/classification/ddc/570

Relation: info:eu-repo/semantics/altIdentifier/wos/000740505400001; info:eu-repo/semantics/altIdentifier/issn/1549-9618; info:eu-repo/semantics/altIdentifier/issn/1549-9626; https://publikationen.bibliothek.kit.edu/1000142428

الاتاحة: https://publikationen.bibliothek.kit.edu/1000142428

المؤلفون: Hameedi, Mikhail A., T. Prates, Erica, Garvin, Michael R., Mathews, Irimpan I., Amos, B. Kirtley, Demerdash, Omar, Bechthold, Mark, Iyer, Mamta, Rahighi, Simin, Kneller, Daniel W., Kovalevsky, Andrey, Irle, Stephan, Vuong, Van-Quan, Mitchell, Julie C., Labbe, Audrey, Galanie, Stephanie, Wakatsuki, Soichi, Jacobson, Daniel

المساهمون: U.S. Department of Energy, U.S. Department of Health & Human Services | NIH | National Institute on Aging, U.S. Department of Health & Human Services | NIH | National Institute of General Medical Sciences, Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, LOIS 10074

المصدر: Nature Communications ; volume 13, issue 1 ; ISSN 2041-1723

الاتاحة: http://dx.doi.org/10.1038/s41467-022-32922-9
https://www.nature.com/articles/s41467-022-32922-9.pdf
https://www.nature.com/articles/s41467-022-32922-9

المؤلفون: Vuong, Van-Quan¹ (AUTHOR), Cevallos, Caterina² (AUTHOR), Hourahine, Ben³ (AUTHOR), Aradi, Bálint⁴ (AUTHOR), Jakowski, Jacek⁵ (AUTHOR) jjakowski@ornl.gov, Irle, Stephan⁵ (AUTHOR) irles@ornl.gov, Camacho, Cristopher² (AUTHOR) cristopher.camacho@ucr.ac.cr

المصدر: Journal of Chemical Physics. 2/28/2023, Vol. 158 Issue 8, p1-10. 10p.

مصطلحات موضوعية: *LINEAR algebra, *DENSITY matrices, *WATER clusters, *CHEMICAL systems, *CARBON nanotubes, *SUPERCOMPUTERS

الشركة/الكيان: NVIDIA Corp. 806724555 NVDA, OAK Ridge National Laboratory , TESLA Inc. TSLA

المؤلفون: Vuong, Van-Quan¹ (AUTHOR), Cui, Qiang^1,2,3 (AUTHOR) qiangcui@bu.edu

المصدر: Journal of Chemical Physics. 2/14/2023, Vol. 158 Issue 6, p1-9. 9p.

مصطلحات موضوعية: *POTENTIAL energy surfaces, *IONIC bonds, *BIOMOLECULES, *INTERMOLECULAR interactions, *MOLECULAR dynamics, *MOLECULAR polarizability

المؤلفون: Varella, Marcio, T Do N., Stojanović, Ljiljana, Vuong, van Quan, Irle, Stephan, Niehaus, Thomas, A, Barbatti, Mario

المساهمون: Universidade de São Paulo = University of São Paulo (USP), Queen Mary University of London (QMUL), The University of Tennessee Knoxville, Oak Ridge National Laboratory Oak Ridge (ORNL), UT-Battelle, LLC, iLM - Modélisation de la matière condensée et des interfaces (iLM - MMCI), Institut Lumière Matière Villeurbanne (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), ANR-10-LABX-0064,Imust,Institut for Multiscale Science and Technology : from Fundamental Physics and Chemistry to Engineering in New Material and Processes and Ecotechnologies(2010)

المصدر: ISSN: 1932-7447.

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]

Relation: hal-03158586; https://hal.science/hal-03158586; https://hal.science/hal-03158586/document; https://hal.science/hal-03158586/file/Charge_transfer_states_in_fullerene_polymer_interface_models%20%282%29.pdf

الاتاحة: https://hal.science/hal-03158586
https://hal.science/hal-03158586/document
https://hal.science/hal-03158586/file/Charge_transfer_states_in_fullerene_polymer_interface_models%20%282%29.pdf
https://doi.org/10.1021/acs.jpcc.0c10762

المؤلفون: Vuong, Van Quan, Madridejos, Jenica Marie L., Aradi, Bálint, Sumpter, Bobby G., Metha, Gregory F., Irle, Stephan

المساهمون: Oak Ridge National Laboratory, University of Tennessee, Knoxville

المصدر: Chemical Science ; volume 11, issue 48, page 13113-13128 ; ISSN 2041-6520 2041-6539

الاتاحة: http://dx.doi.org/10.1039/d0sc04514d
http://pubs.rsc.org/en/content/articlepdf/2020/SC/D0SC04514D

المؤلفون: Vuong, Van-Quan, Aradi, Bálint, Niklasson, Anders M. N., Cui, Qiang, Irle, Stephan

المساهمون: Basic Energy Sciences, National Institute of General Medical Sciences

المصدر: Journal of Chemical Theory and Computation ; volume 19, issue 21, page 7592-7605 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.3c00778
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00778

المؤلفون: Vuong, Van-Quan, Lee, Ka Hung, Savara, Aditya A., Fung, Victor, Irle, Stephan

المساهمون: Basic Energy Sciences, University of Tennessee, Knoxville

المصدر: Journal of Chemical Theory and Computation ; volume 19, issue 18, page 6471-6483 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.3c00661
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00661

المؤلفون: Vuong, Van Quan, Akkarapattiakal Kuriappan, Jissy, Kubillus, Maximilian, Kranz, Julian J., Mast, Thilo, Niehaus, Thomas A., Irle, Stephan, Elstner, Marcus

المصدر: Journal of chemical theory and computation, 14 (1), 115–125 ; ISSN: 1549-9618, 1549-9626

مصطلحات موضوعية: ddc:540, Chemistry & allied sciences, info:eu-repo/classification/ddc/540

Relation: info:eu-repo/semantics/altIdentifier/wos/000419998300011; info:eu-repo/semantics/altIdentifier/issn/1549-9618; info:eu-repo/semantics/altIdentifier/issn/1549-9626; https://publikationen.bibliothek.kit.edu/1000084269

الاتاحة: https://publikationen.bibliothek.kit.edu/1000084269

المؤلفون: Brady, Alexander, Liang, Kun, Vuong, Van Quan, Sacci, Robert, Prenger, Kaitlyn, Thompson, Matt, Matsumoto, Ray, Cummings, Peter, Irle, Stephan, Wang, Hsiu-Wen, Naguib, Michael

المساهمون: Basic Energy Sciences

المصدر: ACS Nano ; volume 15, issue 2, page 2994-3003 ; ISSN 1936-0851 1936-086X

الاتاحة: http://dx.doi.org/10.1021/acsnano.0c09301
https://pubs.acs.org/doi/pdf/10.1021/acsnano.0c09301

المؤلفون: Matsumoto, Ray A., Thompson, Matthew W., Vuong, Van Quan, Zhang, Weiwei, Shinohara, Yuya, van Duin, Adri C. T., Kent, Paul R. C., Irle, Stephan, Egami, Takeshi, Cummings, Peter T.

المساهمون: Basic Energy Sciences

المصدر: Journal of Chemical Theory and Computation ; volume 17, issue 10, page 5992-6005 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.1c00637
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00637

المؤلفون: Deng, Hao, Ma, Yue, Ren, Wan-Sheng, Vuong, Van Quan, Qian, Ping, Guo, Hong

المساهمون: Natural Science Foundation of Shandong Province

المصدر: ACS Catalysis ; volume 10, issue 22, page 13314-13322 ; ISSN 2155-5435 2155-5435

الاتاحة: http://dx.doi.org/10.1021/acscatal.0c03390
https://pubs.acs.org/doi/pdf/10.1021/acscatal.0c03390

المؤلفون: Acharya, Atanu, Agarwal, Rupesh, Baker, Matthew, Baudry, Jerome, Bhowmik, Debsindhu, Boehm, Swen, Byler, Kendall, Coates, Leighton, Chen, Sam Yen-Chi, Cooper, Connor J., Demerdash, Omar, Daidone, Isabella, Eblen, John, R. Ellingson, Sally, Forli, Stefano, Glaser, Jens, Gumbart, James C., Gunnels, John, Hernandez, Oscar, Irle, Stephan, Larkin, Jeffery, Lawrence, Travis J, LeGrand, Scott, Liu, Shih-Hsien, C. Mitchell, Julie, Park, Gilchan, Parks, Jerry M., Pavlova, Anna, Petridis, Loukas, Poole, Duncan, Pouchard, Line, Ramanathan, Arvind, Rogers, David, Santos-Martins, Diogo, Scheinberg, Aaron, Sedova, Ada, Shen, Shawn, Smith, Jeremy C., Smith, Micholas, Soto, Carlos, Tsaris, Aristides, Thavappiragasam, Mathialakan, Tillack, Andreas F., Vermaas, Josh V, Vuong, Van Quan, Yin, Junqi, Yoo, Shinjae, Zahran, Mai, Zanetti-Polzi, Laura

الاتاحة: http://dx.doi.org/10.26434/chemrxiv.12725465.v1
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74e3c469df4633cf4442a/original/supercomputer-based-ensemble-docking-drug-discovery-pipeline-with-application-to-covid-19.pdf

المؤلفون: Vuong, van Quan, Nishimoto, Yoshio, Fedorov, Dmitri, Sumpter, Bobby, Niehaus, Thomas, Irle, Stephan

المساهمون: The University of Tennessee Knoxville, Fukui Institute for Fundamental Chemistry, Kyoto University, National Institute of Advanced Industrial Science and Technology (AIST), Oak Ridge National Laboratory Oak Ridge (ORNL), UT-Battelle, LLC, iLM - Modélisation de la matière condensée et des interfaces (iLM - MMCI), Institut Lumière Matière Villeurbanne (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 1549-9618.

مصطلحات موضوعية: [PHYS]Physics [physics], [CHIM]Chemical Sciences, [SPI]Engineering Sciences [physics]

الاتاحة: https://univ-lyon1.hal.science/hal-02364818
https://doi.org/10.1021/acs.jctc.9b00108

المؤلفون: Zhu, Junmian, Vuong, Van Quan, Sumpter, Bobby G., Irle, Stephan

المساهمون: Oak Ridge National Laboratory

المصدر: MRS Communications ; volume 9, issue 3, page 867-873 ; ISSN 2159-6859 2159-6867

الاتاحة: http://dx.doi.org/10.1557/mrc.2019.80
http://link.springer.com/content/pdf/10.1557/mrc.2019.80.pdf
http://link.springer.com/article/10.1557/mrc.2019.80/fulltext.html
https://www.cambridge.org/core/services/aop-cambridge-core/content/view/S2159685919000806

المؤلفون: Acharya, Atanu, Agarwal, Rupesh, Baker, M. B., Baudry, Jerome Y., Bhowmik, Debsindhu, Boehm, Swen, Byler, Kendall G., Chen, S. Y., Coates, Leighton, Cooper, Connor J., Demerdash, Omar N., Daidone, Isabella, Eblen, John D., Ellingson, Sally R., Forli, Stefano, Glaser, Jens, Gumbart, James C., Gunnels, John, Hernandez, Oscar, Irle, Stephan, Kneller, Daniel W., Kovalevsky, Andrii Y., Larkin, Jeffrey, Lawrence, Travis J., LeGrand, Scott, Liu, S.-H. Kevin, Mitchell, Julie C., Park, Gilchan, Parks, Jerry M., Pavlova, Anna, Petridis, Loukas, Poole, Duncan, Pouchard, Line, Ramanathan, Arvind, Rogers, David M., Santos-Martins, Diogo, Scheinberg, Aaron, Sedova, Ada, Shen, Yue, Smith, Jeremy C., Smith, Micholas D., Soto, Carlos, Tsaris, Aristeidis, Thavappiragasam, Mathialakan, Tillack, Andreas F., Vermaas, Josh V., Vuong, Van Quan, Yin, Junqi, Yoo, Shinjae, Zahran, Mai, Zanetti-Polzi, Laura

مصطلحات موضوعية: 97 MATHEMATICS AND COMPUTING

وصف الملف: application/pdf

Relation: http://www.osti.gov/servlets/purl/1784157; https://www.osti.gov/biblio/1784157; https://doi.org/10.1021/acs.jcim.0c01010

الاتاحة: http://www.osti.gov/servlets/purl/1784157
https://www.osti.gov/biblio/1784157
https://doi.org/10.1021/acs.jcim.0c01010

المؤلفون: Vuong, Van Quan, Akkarapattiakal Kuriappan, Jissy, Kubillus, Maximilian, Kranz, Julian J., Mast, Thilo, Niehaus, Thomas A., Irle, Stephan, Elstner, Marcus

المساهمون: Deutsche Forschungsgemeinschaft, Laboratory Directed Research and Development, Baden-W?rttemberg

المصدر: Journal of Chemical Theory and Computation ; volume 14, issue 1, page 115-125 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.7b00947
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00947

المؤلفون: Brady, Alexander, Liang, Kun, Vuong, Van Quan, Sacci, Robert, Prenger, Kaitlyn, Thompson, Matt, Matsumoto, Ray, Cummings, Peter, Irle, Stephan, Wang, Hsiu-Wen, Naguib, Michael

مصطلحات موضوعية: 36 MATERIALS SCIENCE, envir, geo

Relation: http://www.osti.gov/servlets/purl/1813241

الاتاحة: http://www.osti.gov/servlets/purl/1813241