Zobrazeno 1 - 10
of 93
pro vyhledávání: '"David, Lauvergnat"'
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-9 (2022)
The Zundel [H(H2O)2]+ and Eigen [H(H2O)4]+ cations exhibit radicallly different infrared spectra and are the limiting dynamical structures involved in proton mobility in liquid water. Here, the authors find through quantum dynamics simulations that t
Externí odkaz:
https://doaj.org/article/3a621d4beab04e73afdfaaee968fc43f
In this paper, we report on the performance of various quantum molecu- lar dynamics simulation methods in describing the photo-induced nonadi- abatic dynamics underlying the isomerization process of the retinal chromophore in rhodopsin. We focus on p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::01d38bb9961dc22ce00309fa9383a67a
https://doi.org/10.26434/chemrxiv-2023-2kgfl
https://doi.org/10.26434/chemrxiv-2023-2kgfl
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (28), pp.6075-6088. ⟨10.1021/acs.jpca.1c02923⟩
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (28), pp.6075-6088. ⟨10.1021/acs.jpca.1c02923⟩
International audience; We present a study of the O(3P) + C2H4 scattering reaction, a process that takes place in the interstellar medium and is of relevance in atmospheric chemistry as well. A comprehensive investigation of the electronic properties
Autor:
Lucien Dupuy, Francesco Talotta, Federica Agostini, David Lauvergnat, Bill Poirier, Yohann Scribano
We present a quantum dynamics method based on the propagation of interacting quan- tum trajectories to describe both adiabatic and nonadiabatic processes within the same formalism. The idea originates from the work of Poirier [Chem. Phys. 370 4–14
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af6fe3e58ff2ddd17ce03403f908ba95
https://doi.org/10.26434/chemrxiv-2022-5glzl
https://doi.org/10.26434/chemrxiv-2022-5glzl
Autor:
Shanyu Han, Markus Schröder, Fabien Gatti, Hans-Dieter Meyer, David Lauvergnat, David R. Yarkony, Hua Guo
Publikováno v:
Journal of chemical theory and computation. 18(8)
Conventional quantum mechanical characterization of photodissociation dynamics is restricted by steep scaling laws with respect to the dimensionality of the system. In this work, we examine the applicability of the multi-configurational time-dependen
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (7), pp.4366-4372. ⟨10.1021/acs.jctc.2c00108⟩
Journal of Chemical Theory and Computation, 2022, 18 (7), pp.4366-4372. ⟨10.1021/acs.jctc.2c00108⟩
A Smolyak algorithm adapted to system-bath separation is proposed for rigorous quantum simulations. This technique combines a sparse grid method with the system-bath concept in a specific configuration without limitations on the form of the Hamiltoni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92ab97153b80f925d410c25ed83da37c
https://hal.science/hal-03723977/document
https://hal.science/hal-03723977/document
Publikováno v:
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences. 380(2223)
In order to simplify the numerical solution of the time-dependent or time-independent Schrödinger equations associated with atomic and molecular motions, the use of well-adapted coordinates is essential. Usually, this set of curvilinear coordinates
The exact factorization of the electron-nuclear wavefunction is applied to the study of the photo- isomerization of a retinal chromophore model. We describe such an ultrafast nonadiabatic process by analyzing the time-dependent potentials of the theo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::255df6ed47bbd2ca40ddd4b7e24590c9
https://doi.org/10.26434/chemrxiv-2022-ccr9b
https://doi.org/10.26434/chemrxiv-2022-ccr9b
Autor:
Lea M. Ibele, Carlotta Pieroni, Francesco Talotta, Basile F.E. Curchod, David Lauvergnat, Federica Agostini
Publikováno v:
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ISBN: 9780124095472
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5dfb36bcac3a3bcfc05cc76a0235c3ff
https://doi.org/10.1016/b978-0-12-821978-2.00030-1
https://doi.org/10.1016/b978-0-12-821978-2.00030-1
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (7), pp.4505-4520. ⟨10.1021/acs.jctc.0c00261⟩
Klinting, E L, Lauvergnat, D & Christiansen, O 2020, ' Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator ', Journal of Chemical Theory and Computation, vol. 16, no. 7, pp. 4505-4520 . https://doi.org/10.1021/acs.jctc.0c00261
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (7), pp.4505-4520. ⟨10.1021/acs.jctc.0c00261⟩
Klinting, E L, Lauvergnat, D & Christiansen, O 2020, ' Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator ', Journal of Chemical Theory and Computation, vol. 16, no. 7, pp. 4505-4520 . https://doi.org/10.1021/acs.jctc.0c00261
International audience; We present the first use of curvilinear vibrational coordinates, specifically poly-spherical coordinates, in combination with vibrational coupled cluster theory. The polyspherical coordinates are used in the context of both th