Výsledky vyhledávání - "Hohenstein EG"

Akademický článek

Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning.

Autor: Rana B; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Hohenstein EG; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Martínez TJ; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Jan 11; Vol. 128 (1), pp. 139-151. Date of Electronic Publication: 2023 Dec 18.

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Akademický článek

Ultrafast internal conversion and photochromism in gas-phase salicylideneaniline.

Autor: Silfies MC; Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USA., Mehmood A; Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA., Kowzan G; Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.; Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, ul. Grudziadzka 5, 87-100 Toruń, Poland., Hohenstein EG; QC Ware Corporation, Palo Alto, California 94301, USA., Levine BG; Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA., Allison TK; Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USA.; Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Sep 14; Vol. 159 (10).

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Akademický článek

Efficient quantum analytic nuclear gradients with double factorization.

Autor: Hohenstein EG; QC Ware Corporation, Palo Alto, California 94301, USA., Oumarou O; Covestro Deutschland AG, Leverkusen 51373, Germany., Al-Saadon R; QC Ware Corporation, Palo Alto, California 94301, USA., Anselmetti GR; Covestro Deutschland AG, Leverkusen 51373, Germany., Scheurer M; Covestro Deutschland AG, Leverkusen 51373, Germany., Gogolin C; Covestro Deutschland AG, Leverkusen 51373, Germany., Parrish RM; QC Ware Corporation, Palo Alto, California 94301, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Mar 21; Vol. 158 (11), pp. 114119.

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Akademický článek

TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client-server model.

Autor: Cruzeiro VWD; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Wang Y; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Pieri E; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Hohenstein EG; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Martínez TJ; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Jan 28; Vol. 158 (4), pp. 044801.

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Akademický článek

InteraChem: Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics.

Autor: Wang Y; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Seritan S; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Lahana D; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Ford JE; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Valentini A; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Hohenstein EG; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Martínez TJ; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2022 Jun 14; Vol. 18 (6), pp. 3308-3317. Date of Electronic Publication: 2022 Jun 01.

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Akademický článek

Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes.

Autor: Hohenstein EG; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Fales BS; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Parrish RM; QC Ware Corporation, Palo Alto, California 94303, USA., Martínez TJ; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2022 Feb 07; Vol. 156 (5), pp. 054102.

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Akademický článek

GPU acceleration of rank-reduced coupled-cluster singles and doubles.

Autor: Hohenstein EG; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA., Martínez TJ; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2021 Nov 14; Vol. 155 (18), pp. 184110.

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Akademický článek

Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory.

Autor: Hohenstein EG; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Yu JK; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.; Biophysics Program, Stanford University, Stanford, California 94305, United States., Bannwarth C; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., List NH; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States., Paul AC; Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491 Trondheim, Norway., Folkestad SD; Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491 Trondheim, Norway., Koch H; Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491 Trondheim, Norway.; Scuola Normale Superiore, Piazza dei Cavaleri 7, 56126 Pisa, Italy., Martínez TJ; Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.; SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2021 Nov 09; Vol. 17 (11), pp. 7120-7133. Date of Electronic Publication: 2021 Oct 08.

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