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Page 1
Energy-conserving coupled trajectory mixed quantum-classical dynamics.
J Chem Phys. 2023 Apr 28;158(16):161105. doi: 10.1063/5.0149116.
J Chem Phys. 2023.
PMID: 37096853
Exact Factorization Adventures: A Promising Approach for Non-Bound States.
Villaseco Arribas E, Agostini F, Maitra NT.
Villaseco Arribas E, et al.
Molecules. 2022 Jun 22;27(13):4002. doi: 10.3390/molecules27134002.
Molecules. 2022.
PMID: 35807246
Free PMC article.
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Significance of Energy Conservation in Coupled-Trajectory Approaches to Nonadiabatic Dynamics.
Arribas EV, Ibele LM, Lauvergnat D, Maitra NT, Agostini F.
Arribas EV, et al.
J Chem Theory Comput. 2023 Nov 14;19(21):7787-7800. doi: 10.1021/acs.jctc.3c00845. Epub 2023 Oct 18.
J Chem Theory Comput. 2023.
PMID: 37853509
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Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.
Villaseco Arribas E, Maitra NT, Agostini F.
Villaseco Arribas E, et al.
J Chem Phys. 2024 Feb 7;160(5):054102. doi: 10.1063/5.0186984.
J Chem Phys. 2024.
PMID: 38310471
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Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP.
Emelianova A, Basharova EA, Kolesnikov AL, Arribas EV, Ivanova EV, Gor GY.
Emelianova A, et al. Among authors: arribas ev.
J Phys Chem B. 2021 Apr 29;125(16):4086-4098. doi: 10.1021/acs.jpcb.0c10505. Epub 2021 Apr 19.
J Phys Chem B. 2021.
PMID: 33872511
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Different flavors of exact-factorization-based mixed quantum-classical methods for multistate dynamics.
Villaseco Arribas E, Vindel-Zandbergen P, Roy S, Maitra NT.
Villaseco Arribas E, et al.
Phys Chem Chem Phys. 2023 Oct 4;25(38):26380-26395. doi: 10.1039/d3cp03464j.
Phys Chem Chem Phys. 2023.
PMID: 37750820
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