Zobrazeno 1 - 10
of 184
pro vyhledávání: '"Dub PA"'
Autor:
Tharra PR; Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic.; International Clinical Research Center, St. Anne's University Hospital, Pekařská 53, Brno 656 91, Czech Republic., Švejkar J; Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic., Jadhav AS; Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic., Nečas M; Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic., Dub PA; Schrödinger, Inc., San Diego, California 92121, United States., Halls MD; Schrödinger, Inc., San Diego, California 92121, United States., Švenda J; Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 5, Brno 625 00, Czech Republic.; International Clinical Research Center, St. Anne's University Hospital, Pekařská 53, Brno 656 91, Czech Republic.
Publikováno v:
The Journal of organic chemistry [J Org Chem] 2024 Sep 20; Vol. 89 (18), pp. 12902-12911. Date of Electronic Publication: 2024 Aug 30.
Autor:
Cao Y; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Balduf T; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Beachy MD; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Bennett MC; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Bochevarov AD; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Chien A; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Dub PA; Schrödinger, Inc., 9868 Scranton Road, Suite 3200, San Diego, California 92121, USA., Dyall KG; Schrödinger, Inc., 101 SW Main St., Suite 1300, Portland, Oregon 97204, USA., Furness JW; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Halls MD; Schrödinger, Inc., 9868 Scranton Road, Suite 3200, San Diego, California 92121, USA., Hughes TF; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Jacobson LD; Schrödinger, Inc., 101 SW Main St., Suite 1300, Portland, Oregon 97204, USA., Kwak HS; Schrödinger, Inc., 101 SW Main St., Suite 1300, Portland, Oregon 97204, USA., Levine DS; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Mainz DT; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Moore KB 3rd; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Svensson M; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Videla PE; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Watson MA; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Friesner RA; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 Aug 07; Vol. 161 (5).
Autor:
Kumar A; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Asthana A; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Abraham V; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States., Crawford TD; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Mayhall NJ; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Zhang Y; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Cincio L; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Tretiak S; 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., Dub PA; Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2023 Dec 26; Vol. 19 (24), pp. 9136-9150. Date of Electronic Publication: 2023 Dec 06.
Autor:
Schleich P; Department of Computer Science, University of Toronto, Toronto M5S 1A1, Canada.; Vector Institute for Artificial Intelligence, Toronto M5G 1M1, Canada.; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Boen J; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Department of Applied Mathematics & Statistics, Johns Hopkins University, Baltimore, Maryland 21218, United States., Cincio L; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Anand A; Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto M5S 1A1, Canada., Kottmann JS; Department of Computer Science, University of Augsburg, Augsburg 86159, Germany., Tretiak S; 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., Dub PA; Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Aspuru-Guzik A; Department of Computer Science, University of Toronto, Toronto M5S 1A1, Canada.; Vector Institute for Artificial Intelligence, Toronto M5G 1M1, Canada.; Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto M5S 1A1, Canada.; Department of Chemical Engineering and Applied Chemistry, University of Toronto, Toronto M5S 1A1, Canada.; Department of Materials Science and Engineering, University of Toronto, Toronto M5S 1A1, Canada.; Canadian Institute for Advanced Research (CIFAR) Lebovic Fellow, Toronto M5S 1M1, Canada.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2023 Aug 08; Vol. 19 (15), pp. 4952-4964. Date of Electronic Publication: 2023 Jul 25.
Autor:
Rublev P; Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA. a.i.boldyrev@usu.edu., Tkachenko NV; Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA. a.i.boldyrev@usu.edu., Dub PA; Schrödinger Inc., San Diego, California 92121, USA., Boldyrev AI; Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA. a.i.boldyrev@usu.edu.
Publikováno v:
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 May 24; Vol. 25 (20), pp. 14046-14055. Date of Electronic Publication: 2023 May 24.
Autor:
Asthana A; Department of Chemistry, Virginia Tech Blacksburg 24061 VA USA aasthana@vt.edu nmayhall@vt.edu.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA., Kumar A; Theoretical Division, Los Alamos National Laboratory Los Alamos 87545 NM USA akumar1@lanl.gov., Abraham V; Department of Chemistry, University of Michigan Ann Arbor 48109 MI USA., Grimsley H; Department of Chemistry, Virginia Tech Blacksburg 24061 VA USA aasthana@vt.edu nmayhall@vt.edu.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA., Zhang Y; Theoretical Division, Los Alamos National Laboratory Los Alamos 87545 NM USA akumar1@lanl.gov., Cincio L; Theoretical Division, Los Alamos National Laboratory Los Alamos 87545 NM USA akumar1@lanl.gov., Tretiak S; Theoretical Division, Los Alamos National Laboratory Los Alamos 87545 NM USA akumar1@lanl.gov.; Center for Integrated Nanotechnologies, Los Alamos National Laboratory Los Alamos 87545 NM USA., Dub PA; Chemistry Division, Los Alamos National Laboratory Los Alamos 87545 NM USA., Economou SE; Department of Physics, Virginia Tech Blacksburg 24061 VA USA.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA., Barnes E; Department of Physics, Virginia Tech Blacksburg 24061 VA USA.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA., Mayhall NJ; Department of Chemistry, Virginia Tech Blacksburg 24061 VA USA aasthana@vt.edu nmayhall@vt.edu.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA.
Publikováno v:
Chemical science [Chem Sci] 2023 Jan 27; Vol. 14 (9), pp. 2405-2418. Date of Electronic Publication: 2023 Jan 27 (Print Publication: 2023).
Autor:
Do VK; Loker Hydrocarbon Research Institute, Wrigley Institute for Environmental Studies, and Department of Chemistry, University of Southern California, Los Angeles, California, 90089, United States., Vargas NA; Loker Hydrocarbon Research Institute, Wrigley Institute for Environmental Studies, and Department of Chemistry, University of Southern California, Los Angeles, California, 90089, United States., Chavez AJ; Loker Hydrocarbon Research Institute, Wrigley Institute for Environmental Studies, and Department of Chemistry, University of Southern California, Los Angeles, California, 90089, United States., Zhang L; Loker Hydrocarbon Research Institute, Wrigley Institute for Environmental Studies, and Department of Chemistry, University of Southern California, Los Angeles, California, 90089, United States., Cherepakhin V; Loker Hydrocarbon Research Institute, Wrigley Institute for Environmental Studies, and Department of Chemistry, University of Southern California, Los Angeles, California, 90089, United States., Lu Z; Loker Hydrocarbon Research Institute, Wrigley Institute for Environmental Studies, and Department of Chemistry, University of Southern California, Los Angeles, California, 90089, United States., Currier RP; Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Dub PA; Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Gordon JC; National Security Education Center (NSEC), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Williams TJ; Loker Hydrocarbon Research Institute, Wrigley Institute for Environmental Studies, and Department of Chemistry, University of Southern California, Los Angeles, California, 90089, United States.
Publikováno v:
Catalysis science & technology [Catal Sci Technol] 2022 Dec 07; Vol. 12 (23), pp. 7182-7189. Date of Electronic Publication: 2022 Oct 18.
Autor:
Dub PA; Schrödinger Inc., San Diego, CA, USA. pavel.dub@schrodinger.com.
Publikováno v:
Nature chemistry [Nat Chem] 2022 Nov; Vol. 14 (11), pp. 1212-1213.
Autor:
Gaidai I; Department of Chemistry, Wehr Chemistry Building, Marquette University, Milwaukee, WI, 53201-1881, USA., Babikov D; Department of Chemistry, Wehr Chemistry Building, Marquette University, Milwaukee, WI, 53201-1881, USA. dmitri.babikov@mu.edu., Teplukhin A; Institute for Advanced Computational Science and Department of Chemistry, Stony Brook University, Stony Brook, NY, 11794, USA., Kendrick BK; Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA., Mniszewski SM; Computer, Computational and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA., Zhang Y; Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA., Tretiak S; Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA., Dub PA; Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA. pdub@lanl.gov.
Publikováno v:
Scientific reports [Sci Rep] 2022 Oct 07; Vol. 12 (1), pp. 16824. Date of Electronic Publication: 2022 Oct 07.
Catalytic Stereoconvergent Synthesis of Homochiral β-CF 3 , β-SCF 3 , and β-OCF 3 Benzylic Alcohols.
Autor:
Cotman AE; Faculty of Pharmacy, University of Ljubljana, Aškerčeva cesta 7, SI-1000 Ljubljana, Slovenia., Dub PA; Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Sterle M; Faculty of Pharmacy, University of Ljubljana, Aškerčeva cesta 7, SI-1000 Ljubljana, Slovenia., Lozinšek M; Jožef Stefan Institute, Jamova cesta 39, SI-1000 Ljubljana, Slovenia., Dernovšek J; Faculty of Pharmacy, University of Ljubljana, Aškerčeva cesta 7, SI-1000 Ljubljana, Slovenia., Zajec Ž; Faculty of Pharmacy, University of Ljubljana, Aškerčeva cesta 7, SI-1000 Ljubljana, Slovenia., Zega A; Faculty of Pharmacy, University of Ljubljana, Aškerčeva cesta 7, SI-1000 Ljubljana, Slovenia., Tomašič T; Faculty of Pharmacy, University of Ljubljana, Aškerčeva cesta 7, SI-1000 Ljubljana, Slovenia., Cahard D; CNRS UMR 6014 COBRA, Normandie Université, 76821 Mont Saint Aignan, France.
Publikováno v:
ACS organic & inorganic Au [ACS Org Inorg Au] 2022 Oct 05; Vol. 2 (5), pp. 396-404. Date of Electronic Publication: 2022 Jun 08.