Zobrazeno 1 - 10 of 17 pro vyhledávání: '"Patrick J. Lestrange"'
1
Interplays of electron and nuclear motions along co dissociation trajectory in myoglobin revealed by ultrafast x-rays and quantum dynamics calculations
Autor: Andrew Wildman, Megan L. Shelby, Patrick J. Lestrange, Maxim Artamonov, Tamar Seideman, Lin X. Chen, Lodovico Balducci, Dugan Hayes, Henrik T. Lemke, Diling Zhu, Brian M. Hoffman, Marco Cammarata, Xiaosong Li, Michael W. Mara
Publikováno v: Proceedings of the National Academy of Sciences of the United States of America
Proceedings of the National Academy of Sciences of the United States of America, National Academy of Sciences, 2021, 118 (14), pp.e2018966118. ⟨10.1073/pnas.2018966118⟩
Proceedings of the National Academy of Sciences of the United States of America, 2021, 118 (14), pp.e2018966118. ⟨10.1073/pnas.2018966118⟩
Proc Natl Acad Sci U S A
International audience; Ultrafast structural dynamics with different spatial and temporal scales were investigated during photodissociation of carbon monoxide (CO) from iron(II)-heme in bovine myoglobin during the first 3 ps following laser excitatio
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b5ff179d212d818840b600fd53de643
https://hal.archives-ouvertes.fr/hal-03225402
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2
Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
Autor: Torin F. Stetina, Joseph M. Kasper, Xiaosong Li, Patrick J. Lestrange
Publikováno v: Journal of Chemical Theory and Computation. 14:1998-2006
X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density fun
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6b615a371db0369661ed9d784ef8e591
https://doi.org/10.1021/acs.jctc.7b01279
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3
Efficient Implementation of Variation after Projection Generalized Hartree–Fock
Autor: Patrick J. Lestrange, Alessio Petrone, Xiaosong Li, Carlos A. Jiménez-Hoyos, David B. Williams-Young
Publikováno v: Journal of Chemical Theory and Computation. 14:588-596
Projected Hartree–Fock (PHF) theory can restore important symmetries to broken symmetry wave functions. Variation after projection (VAP) implementations make it possible to deliberately break and then restore a given symmetry by directly minimizing
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84f2f1f7998e87c2a7224543780bbc9e
https://doi.org/10.1021/acs.jctc.7b00832
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4
Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers
Autor: Samantha E. Brown-Xu, Lin X. Chen, Joseph J. Radler, Patrick J. Lestrange, Pyosang Kim, Felix N. Castellano, David B. Lingerfelt, Xiaosong Li
Publikováno v: The Journal of Physical Chemistry A. 121:1932-1939
Materials and molecular systems exhibiting long-lived electronic coherence can facilitate coherent transport, opening the door to efficient charge and energy transport beyond traditional methods. Recently, signatures of a possible coherent, recurrent
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b01c45cfa5397f271025fc71a721789a
https://doi.org/10.1021/acs.jpca.6b12099
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5
The Chronus Quantum software package
Autor: Chad E. Hoyer, Edward F. Valeev, Torin F. Stetina, Andrew Wildman, Joseph M. Kasper, Xiaosong Li, Feizhi Ding, A. Eugene DePrince, Alessio Petrone, Patrick J. Lestrange, David B. Williams-Young, Shichao Sun, Daniel R. Nascimento, Lauren N. Koulias, Joshua J. Goings
Publikováno v: WIREs Computational Molecular Science. 10
Author(s): Williams-Young, DB; Petrone, A; Sun, S; Stetina, TF; Lestrange, P; Hoyer, CE; Nascimento, DR; Koulias, L; Wildman, A; Kasper, J; Goings, JJ; Ding, F; DePrince, AE; Valeev, EF; Li, X | Abstract: The Chronus Quantum (ChronusQ) software packa
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be597a634c9ab97d17f933d7e26ce5b2
https://doi.org/10.1002/wcms.1436
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8
Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source
Autor: Kristoffer Haldrup, Matthieu Chollet, Xiaosong Li, Diling Zhu, Megan L. Shelby, Patrick J. Lestrange, Andrew B. Stickrath, Michael W. Mara, Henrik T. Lemke, Nicholas E. Jackson, Lin X. Chen, Brian M. Hoffman
Publikováno v: Chen, L X, Shelby, M L, Lestrange, P J, Jackson, N E, Haldrup, K, Mara, M W, Stickrath, A B, Zhu, D, Lemke, H, Chollet, M, Hoffman, B M & Li, X 2016, ' Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source ', Faraday Discussions, vol. 194, pp. 639-658 . https://doi.org/10.1039/C6FD00083E
This report will describe our recent studies of transition metal complex structural dynamics on the fs and ps time scales using an X-ray free electron laser source, Linac Coherent Light Source (LCLS). Ultrafast XANES spectra at the Ni K-edge of nicke
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7cd8177ae2c58b37f2cef39a5ecbff0
https://doi.org/10.1039/c6fd00083e
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9
Modeling L
Autor: Joseph M, Kasper, Patrick J, Lestrange, Torin F, Stetina, Xiaosong, Li
Publikováno v: Journal of chemical theory and computation. 14(4)
X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density fun
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::56bb3e7f7037a1150e5d0f4aed1a8c7c
https://pubmed.ncbi.nlm.nih.gov/29561613
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10
Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties
Autor: Patrick J. Lestrange, Mark R. Hoffmann, Xiaosong Li
Dynamic electric properties are most commonly determined by applying linear and nonlinear response theory. This is often a sequential process as each order of response depends on the solution for the previous lower order. Response theory is a perturb
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::05dffd6432e7869f0f0958dd22f6a77e
https://doi.org/10.1016/bs.aiq.2017.06.003
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