Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Bauman NP"'
Autor:
Aprà, E, Bylaska, EJ, de Jong, WA, Govind, N, Kowalski, K, Straatsma, TP, Valiev, M, van Dam, HJJ, Alexeev, Y, Anchell, J, Anisimov, V, Aquino, FW, Atta-Fynn, R, Autschbach, J, Bauman, NP, Becca, JC, Bernholdt, DE, Bhaskaran-Nair, K, Bogatko, S, Borowski, P, Boschen, J, Brabec, J, Bruner, A, Cauët, E, Chen, Y, Chuev, GN, Cramer, CJ, Daily, J, Deegan, MJO, Dunning, TH, Dupuis, M, Dyall, KG, Fann, GI, Fischer, SA, Fonari, A, Früchtl, H, Gagliardi, L, Garza, J, Gawande, N, Ghosh, S, Glaesemann, K, Götz, AW, Hammond, J, Helms, V, Hermes, ED, Hirao, K, Hirata, S, Jacquelin, M, Jensen, L, Johnson, BG, Jónsson, H, Kendall, RA, Klemm, M, Kobayashi, R, Konkov, V, Krishnamoorthy, S, Krishnan, M, Lin, Z, Lins, RD, Littlefield, RJ, Logsdail, AJ, Lopata, K, Ma, W, Marenich, AV, Martin Del Campo, J, Mejia-Rodriguez, D, Moore, JE, Mullin, JM, Nakajima, T, Nascimento, DR, Nichols, JA, Nichols, PJ, Nieplocha, J, Otero-de-la-Roza, A, Palmer, B, Panyala, A, Pirojsirikul, T, Peng, B, Peverati, R, Pittner, J, Pollack, L, Richard, RM, Sadayappan, P, Schatz, GC, Shelton, WA, Silverstein, DW, Smith, DMA, Soares, TA, Song, D, Swart, M, Taylor, HL, Thomas, GS, Tipparaju, V, Truhlar, DG, Tsemekhman, K, Van Voorhis, T, Vázquez-Mayagoitia, Á, Verma, P, Villa, O, Vishnu, A
Publikováno v:
Journal of Chemical Physics, vol 152, iss 18
The Journal of chemical physics, vol 152, iss 18
The Journal of chemical physics, vol 152, iss 18
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::0267d64a75197a015acad13794a834b0
https://escholarship.org/uc/item/21w7f5w7
https://escholarship.org/uc/item/21w7f5w7
Autor:
Bylaska EJ; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Panyala A; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Bauman NP; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Peng B; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Pathak H; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Mejia-Rodriguez D; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Govind N; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Williams-Young DB; Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Aprà E; Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Bagusetty A; Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 South Cass Avenue, Building 240, Argonne, Illinois 60439, USA., Mutlu E; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Jackson KA; Physics Department, Central Michigan University, Mt. Pleasant, Michigan 48859, USA., Baruah T; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Yamamoto Y; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Pederson MR; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Withanage KPK; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Pedroza-Montero JN; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Bilbrey JA; Artificial Intelligence and Data Analytics Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Choudhury S; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Firoz J; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Herman KM; Department of Chemistry, University of Washington, Seattle, Washington 98195, USA., Xantheas SS; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.; Department of Chemistry, University of Washington, Seattle, Washington 98195, USA., Rigor P; Center for Cloud Computing, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Vila FD; Department of Physics, University of Washington, Seattle, Washington 98195, USA., Rehr JJ; Department of Physics, University of Washington, Seattle, Washington 98195, USA., Fung M; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Grofe A; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Johnston C; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Baker N; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Kaneko K; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Liu H; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Kowalski K; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 Oct 21; Vol. 161 (15).
Autor:
Kowalski K; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Peng B; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Bauman NP; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 Jun 14; Vol. 160 (22).
Autor:
Vu N; Department of Chemistry, University of North Carolina Charlotte, 9201 University City Blvd., Charlotte, North Carolina 28223, United States., Mejia-Rodriguez D; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Bauman NP; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Panyala A; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Mutlu E; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Govind N; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Foley JJ 4th; Department of Chemistry, University of North Carolina Charlotte, 9201 University City Blvd., Charlotte, North Carolina 28223, United States.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2024 Feb 13; Vol. 20 (3), pp. 1214-1227. Date of Electronic Publication: 2024 Jan 30.
Autor:
Kowalski K; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Bauman NP; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.
Publikováno v:
Physical review letters [Phys Rev Lett] 2023 Nov 17; Vol. 131 (20), pp. 200601.
Autor:
Mejia-Rodriguez D; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Aprà E; Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Autschbach J; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States., Bauman NP; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Bylaska EJ; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Govind N; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Hammond JR; Accelerated Computing, NVIDIA Helsinki Oy, Porkkalankatu 1, 00180 Helsinki, Finland., Kowalski K; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Kunitsa A; Zapata Computing, Inc., 100 Federal Street, Boston, Massachusetts 02110, United States., Panyala A; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Peng B; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Rehr JJ; Department of Physics, University of Washington, Seattle, Washington 98195, United States., Song H; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Tretiak S; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Valiev M; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Vila FD; Department of Physics, University of Washington, Seattle, Washington 98195, United States.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2023 Oct 24; Vol. 19 (20), pp. 7077-7096. Date of Electronic Publication: 2023 Jul 17.
Autor:
Mutlu E; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Panyala A; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Gawande N; Intel Corporation, Richland, Washington 99352, USA., Bagusetty A; Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA., Glabe J; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Kim J; School of Computer Science and Engineering, Chung-Ang University, Seoul 06974, South Korea., Kowalski K; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Bauman NP; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Peng B; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Pathak H; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Brabec J; J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 182 23 Prague 8, Czech Republic., Krishnamoorthy S; Google Inc., Mountain View, California 94043, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2023 Jul 14; Vol. 159 (2).
Autor:
Pathak H; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States., Panyala A; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States., Peng B; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States., Bauman NP; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States., Mutlu E; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States., Rehr JJ; Department of Physics, University of Washington, Seattle, Washington 98195, United States., Vila FD; Department of Physics, University of Washington, Seattle, Washington 98195, United States., Kowalski K; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2023 Apr 25; Vol. 19 (8), pp. 2248-2257. Date of Electronic Publication: 2023 Apr 05.
Autor:
Kang C; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington99354, United States.; University of Washington, Seattle, Washington98195, United States., Bauman NP; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington99354, United States., Krishnamoorthy S; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington99354, United States., Kowalski K; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington99354, United States.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2022 Nov 08; Vol. 18 (11), pp. 6567-6576. Date of Electronic Publication: 2022 Oct 06.
Autor:
Vila FD; Department of Physics, University of Washington, Seattle, Washington 98195, USA., Rehr JJ; Department of Physics, University of Washington, Seattle, Washington 98195, USA., Pathak H; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Peng B; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Panyala A; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Mutlu E; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Bauman NP; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Kowalski K; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2022 Jul 28; Vol. 157 (4), pp. 044101.