Zobrazeno 1 - 10
of 59
pro vyhledávání: '"Distasio, RA"'
Autor:
Shao, Y, Gan, Z, Epifanovsky, E, Gilbert, ATB, Wormit, M, Kussmann, J, Lange, AW, Behn, A, Deng, J, Feng, X, Ghosh, D, Goldey, M, Horn, PR, Jacobson, LD, Kaliman, I, Khaliullin, RZ, Kus̈, T, Landau, A, Liu, J, Proynov, EI, Rhee, YM, Richard, RM, Rohrdanz, MA, Steele, RP, Sundstrom, EJ, Woodcock, HL, Zimmerman, PM, Zuev, D, Albrecht, B, Alguire, E, Austin, B, Beran, GJO, Bernard, YA, Berquist, E, Brandhorst, K, Bravaya, KB, Brown, ST, Casanova, D, Chang, CM, Chen, Y, Chien, SH, Closser, KD, Crittenden, DL, Diedenhofen, M, Distasio, RA, Do, H, Dutoi, AD, Edgar, RG, Fatehi, S, Fusti-Molnar, L, Ghysels, A, Golubeva-Zadorozhnaya, A, Gomes, J, Hanson-Heine, MWD, Harbach, PHP, Hauser, AW, Hohenstein, EG, Holden, ZC, Jagau, TC, Ji, H, Kaduk, B, Khistyaev, K, Kim, J, King, RA, Klunzinger, P, Kosenkov, D, Kowalczyk, T, Krauter, CM, Lao, KU, Laurent, AD, Lawler, KV, Levchenko, SV, Lin, CY, Liu, F, Livshits, E, Lochan, RC, Luenser, A, Manohar, P, Manzer, SF, Mao, SP, Mardirossian, N, Marenich, AV, Maurer, SA, Mayhall, NJ, Neuscamman, E, Oana, CM, Olivares-Amaya, R, Oneill, DP, Parkhill, JA, Perrine, TM, Peverati, R, Prociuk, A, Rehn, DR, Rosta, E, Russ, NJ, Sharada, SM, Sharma, S, Small, DW, Sodt, A
Publikováno v:
Molecular Physics, vol 113, iss 2
A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::42d721b79ca0a5bc0cba329d5fd5c92e
https://escholarship.org/uc/item/9wn3w79b
https://escholarship.org/uc/item/9wn3w79b
Akademický článek
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Akademický článek
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Publikováno v:
The Journal of Physical Chemistry Letters
Noncovalent interactions are ubiquitous in molecular and condensed-phase environments, and hence a reliable theoretical description of these fundamental interactions could pave the way toward a more complete understanding of the microscopic underpinn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b80d344325e8f9d14c513cc87b01f38c
https://doi.org/10.1021/jz402663k
https://doi.org/10.1021/jz402663k
Autor:
Fuemmeler EG; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Damle A; Department of Computer Science, Cornell University, Ithaca, New York 14853, United States., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2023 Dec 12; Vol. 19 (23), pp. 8572-8586. Date of Electronic Publication: 2023 Nov 09.
Autor:
Medrano Sandonas L; Department of Physics and Materials Science, University of Luxembourg L-1511 Luxembourg City Luxembourg leonardo.medrano@uni.lu alexandre.tkatchenko@uni.lu., Hoja J; Department of Physics and Materials Science, University of Luxembourg L-1511 Luxembourg City Luxembourg leonardo.medrano@uni.lu alexandre.tkatchenko@uni.lu.; Institute of Chemistry, University of Graz 8010 Graz Austria., Ernst BG; Department of Chemistry and Chemical Biology, Cornell University Ithaca NY 14853 USA distasio@cornell.edu., Vázquez-Mayagoitia Á; Computational Science Division, Argonne National Laboratory Lemont IL 60439 USA., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University Ithaca NY 14853 USA distasio@cornell.edu., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg L-1511 Luxembourg City Luxembourg leonardo.medrano@uni.lu alexandre.tkatchenko@uni.lu.
Publikováno v:
Chemical science [Chem Sci] 2023 Aug 18; Vol. 14 (39), pp. 10702-10717. Date of Electronic Publication: 2023 Aug 18 (Print Publication: 2023).
Autor:
Ko HY; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Calegari Andrade MF; Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.; Quantum Simulations Group, Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Sparrow ZM; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Zhang JA; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2023 Jul 11; Vol. 19 (13), pp. 4182-4201. Date of Electronic Publication: 2023 Jun 29.
Autor:
Yang Y; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Shao YT; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States., Lu X; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Yang Y; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Ko HY; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., DiSalvo FJ; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Muller DA; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States.; Kavli Institute at Cornell for Nanoscale Science, Cornell University, Ithaca, New York 14853, United States., Abruña HD; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.
Publikováno v:
Journal of the American Chemical Society [J Am Chem Soc] 2022 Aug 31; Vol. 144 (34), pp. 15698-15708. Date of Electronic Publication: 2022 Aug 17.
Autor:
Sparrow ZM; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Ernst BG; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Quady TK; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.
Publikováno v:
The journal of physical chemistry letters [J Phys Chem Lett] 2022 Aug 04; Vol. 13 (30), pp. 6896-6904. Date of Electronic Publication: 2022 Jul 21.
Autor:
Yang Y; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Peltier CR; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Zeng R; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Schimmenti R; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States., Li Q; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China., Huang X; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States., Yan Z; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Potsi G; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Selhorst R; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Lu X; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Xu W; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Tader M; Department of Physics, Cornell University, Ithaca, New York 14853, United States., Soudackov AV; Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States., Zhang H; Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Krumov M; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Murray E; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States., Xu P; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Hitt J; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Xu L; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Ko HY; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Ernst BG; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Bundschu C; Department of Physics, Cornell University, Ithaca, New York 14853, United States., Luo A; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Markovich D; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States., Hu M; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China., He C; Chemical and Materials Science Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States., Wang H; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Fang J; Department of Chemistry, State University of New York at Binghamton, Binghamton, New York 13902, United States., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Kourkoutis LF; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States.; Kavli Institute at Cornell for Nanoscale Science, Cornell University, Ithaca, New York 14853, United States., Singer A; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Noonan KJT; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Xiao L; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China., Zhuang L; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China., Pivovar BS; Chemical and Materials Science Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States., Zelenay P; Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Herrero E; Instituto de Electroquímica, Universidad de Alicante, Alicante E-03080, Spain., Feliu JM; Instituto de Electroquímica, Universidad de Alicante, Alicante E-03080, Spain., Suntivich J; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States.; Kavli Institute at Cornell for Nanoscale Science, Cornell University, Ithaca, New York 14853, United States., Giannelis EP; Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States., Hammes-Schiffer S; Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States., Arias T; Department of Physics, Cornell University, Ithaca, New York 14853, United States., Mavrikakis M; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States., Mallouk TE; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States., Brock JD; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States., Muller DA; School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853, United States.; Kavli Institute at Cornell for Nanoscale Science, Cornell University, Ithaca, New York 14853, United States., DiSalvo FJ; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Coates GW; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States., Abruña HD; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.; Center for Alkaline Based Energy Solutions (CABES), Cornell University, Ithaca, New York 14853, United States.
Publikováno v:
Chemical reviews [Chem Rev] 2022 Mar 23; Vol. 122 (6), pp. 6117-6321. Date of Electronic Publication: 2022 Feb 08.