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We assessed three schemes for propagating a variable-width (thawed) Gaussian wave packet moving under the influence of Morse or double-well potentials with parameters that are chemically representative. The most rigorous scheme is based on the time-d
Externí odkaz:
http://arxiv.org/abs/2405.01729
Publikováno v:
J. Phys. Chem. A 2024, 128, 9287-9301
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global harmonic approxi
Externí odkaz:
http://arxiv.org/abs/2405.00193
Two difficulties associated with the computations of thermal vibrational correlation functions are discussed. The first one is the lack of a well-behaved expression that is valid at both high-temperature and $T \to 0$ K limits. Specifically, if the p
Externí odkaz:
http://arxiv.org/abs/2206.08999
Autor:
Bouaroudj, Sara, Bounamous, Azeddine, Bouasla, Abdallah, Kadri, Faouzia, Gherib, Abdelfettah, Zidi, Anissa, Elmechta, Lamia, Chenchouni, Haroun
Publikováno v:
In Environmental Nanotechnology, Monitoring & Management December 2024 22
Autor:
Abdelkader Riche, Ammar Drias, Mawloud Guermoui, Tarek Gherib, Tayeb Boulmaiz, Boularbah Souissi, Farid Melgani
Publikováno v:
Remote Sensing, Vol 16, Iss 19, p 3673 (2024)
Flood-susceptibility mapping (FSM) is crucial for effective flood prediction and disaster prevention. Traditional methods of modeling flood vulnerability, such as the Analytical Hierarchy Process (AHP), require weights defined by experts, while machi
Externí odkaz:
https://doaj.org/article/636ba8f0c853477c9892c0bb160551c6
Autor:
Jamal, GHERIB1 jamalgherib@gmail.com, Rabéa, BENAMAR1 Bena13aix@yahoo.fr
Publikováno v:
Afak of Science Journal / Āfāq li-l-ՙulūm. 2024, Vol. 9 Issue 3, p495-507. 13p.
Akademický článek
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Publikováno v:
In Marine Pollution Bulletin March 2023 188
Publikováno v:
J. Chem. Phys. 144 (2016) 154103
The diagonal Born-Oppenheimer correction (DBOC) stems from the diagonal second derivative coupling term in the adiabatic representation, and it can have an arbitrary large magnitude when a gap between neighbouring Born-Oppenheimer (BO) potential ener
Externí odkaz:
http://arxiv.org/abs/1602.06325
Autor:
de Sèze, Jérôme, Devy, Richard, Planque, Evelyne, Delabrousse-Mayoux, Jean Philippe, Vandhuick, Olivier, Kabir, Marmar, Gherib, Amel
Publikováno v:
In Multiple Sclerosis and Related Disorders January 2021 47