Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans -Protonated Schiff Base

Liu, Lihong; Liu, Jian; Martinez, Todd J.

doi:10.1021/acs.jpcb.5b09838

Title: Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans -Protonated Schiff Base

Journal Article · Thu Mar 03 00:00:00 EST 2016 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.5b09838· OSTI ID:1256517

Liu, Lihong; Liu, Jian; Martinez, Todd J.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: 20110604097; AC02-76SF00515

OSTI ID:: 1256517

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 120, Issue 8; ISSN 1520-6106

Country of Publication:: United States

Language:: English

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On the accuracy of retinal protonated Schiff base models Park, Jae Woo; Shiozaki, Toru Taylor & Francis https://doi.org/10.6084/m9.figshare.6112592	text	January 2018
Ultrafast photoisomerisation of an isolated retinoid Bull, James N.; West, Christopher W.; Anstöter, Cate S. Physical Chemistry Chemical Physics, Vol. 21, Issue 20 https://doi.org/10.1039/c9cp01624d	journal	January 2019
Toward Fast and Efficient Visible-Light-Driven Molecular Motors: A Minimal Design Wang, Jun; Durbeej, Bo ChemistryOpen, Vol. 7, Issue 8 https://doi.org/10.1002/open.201800089	journal	August 2018
Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations Glover, William J.; Mori, Toshifumi; Schuurman, Michael S. The Journal of Chemical Physics, Vol. 148, Issue 16 https://doi.org/10.1063/1.5018130	journal	April 2018
A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model Sen, Saumik; Schapiro, Igor Taylor & Francis https://doi.org/10.6084/m9.figshare.6953312.v1	text	January 2018
A 3‐D bonding perspective of the factors influencing the relative stability of the S ₁ /S ₀ conical intersections of the penta‐2,4‐dieniminium cation (PSB3) Bin, Xin; Momen, Roya; Xu, Tianlv International Journal of Quantum Chemistry, Vol. 119, Issue 11 https://doi.org/10.1002/qua.25903	journal	January 2019
On the accuracy of retinal protonated Schiff base models Park, Jae Woo; Shiozaki, Toru Molecular Physics, Vol. 116, Issue 19-20 https://doi.org/10.1080/00268976.2018.1457807	journal	April 2018
A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model Sen, Saumik; Schapiro, Igor Molecular Physics, Vol. 116, Issue 19-20 https://doi.org/10.1080/00268976.2018.1501112	journal	August 2018
On the accuracy of retinal protonated Schiff base models Park, Jae Woo; Shiozaki, Toru Taylor & Francis https://doi.org/10.6084/m9.figshare.6112592.v1	text	January 2018
On the accuracy of retinal protonated Schiff base models Park, Jae Woo; Shiozaki, Toru arXiv https://doi.org/10.48550/arxiv.1802.00096	text	January 2018
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2 Segarra-Martí, Javier; Francés-Monerris, Antonio; Roca-Sanjuán, Daniel Molecules, Vol. 21, Issue 12 https://doi.org/10.3390/molecules21121666	journal	December 2016

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