Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Jesús N. Pedroza-Montero"'
Publikováno v:
Communications Chemistry, Vol 4, Iss 1, Pp 1-8 (2021)
The vibrational properties of fullerenes are incompletely understood, particularly with respect to the effect of molecular size. Here the vibrational density of states of fullerenes is shown by density functional theory to converge smoothly to that o
Externí odkaz:
https://doaj.org/article/04cb0f0b7b9c4e42bb0d0bc2ccc67242
Autor:
Robin Gaumard, Dominik Dragún, Jesús N. Pedroza-Montero, Bruno Alonso, Hazar Guesmi, Irina Malkin Ondík, Tzonka Mineva
Publikováno v:
Computation, Vol 10, Iss 5, p 74 (2022)
Machine learning approaches can drastically decrease the computational time for the predictions of spectroscopic properties in materials, while preserving the quality of the computational approaches. We studied the performance of kernel-ridge regress
Externí odkaz:
https://doaj.org/article/e67f7bd521714775ba79f9ecd2482923
Publikováno v:
The European Physical Journal D. 76
Publikováno v:
Theoretical Chemistry Accounts. 141
Autor:
Karim Hasnaoui, Carine Clavaguéra, Rika Tandiana, Aurélien de la Lande, Jesús N. Pedroza-Montero
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (9), ⟨10.1007/s00214-021-02819-9⟩
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2021, 140 (9), ⟨10.1007/s00214-021-02819-9⟩
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (9), ⟨10.1007/s00214-021-02819-9⟩
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2021, 140 (9), ⟨10.1007/s00214-021-02819-9⟩
International audience; We recently adapted the Auxiliary DFT framework as implemented in deMon2k to the simulation of time-dependent problems via the Runge and Gross equations. Our implementation of the so-called Real-Time-Time-Dependent ADFT (RT-TD
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75e2088cc5173e674a8aeb9acba5b115
https://universite-paris-saclay.hal.science/hal-03449111/document
https://universite-paris-saclay.hal.science/hal-03449111/document