Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm

Autor: Thiago Firmino, Hans-Dieter Meyer, Fabien Gatti, David Mendive-Tapia

Publikováno v: Chemical Physics
Chemical Physics, Elsevier, 2017, 482, pp.113-123. ⟨10.1016/j.chemphys.2016.08.031⟩

The Multi-Layer (ML) variant of the Multi-Configuration Time-Dependent Hartree (MCTDH) method is a powerful tool for the efficient computation of nuclear quantum dynamics in high-dimensional systems. By providing an optimal choice of layered effectiv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2b42db4dccbf0c464ad3e81bef6a6ce
https://doi.org/10.1016/j.chemphys.2016.08.031

Uma sociedade em formação: terra, população e escravidão na Mata mineira – Mar de Espanha, primeira metade do século XIX

Autor: Souza, Thiago Firmino de

Publikováno v: Repositório Institucional da UFJFUniversidade Federal de Juiz de ForaUFJF.

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Externí odkaz: https://repositorio.ufjf.br/jspui/handle/ufjf/4281

Quantum effects in ultrafast electron transfers within cryptochromes

Autor: Adrien Devolder, Etienne Mangaud, David Mendive-Tapia, Aurélien de la Lande, Christoph Meier, Thiago Firmino, Fabien Gatti, Michèle Desouter-Lecomte, Fabien Cailliez

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.21442. ⟨10.1039/c6cp02809h⟩

International audience; Cryptochromes and photolyases are flavoproteins that may undergo ultrafast charge separation uponelectronic excitation of their flavin cofactors. Charge separation involves chains of three or four tryptophanresidues depending

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc56ffc20344352722a8c2fd3c426af9
https://pubmed.ncbi.nlm.nih.gov/27427185

An unprecedented gas-phase condensation reaction mediated by a bissilylated chloronium ion intermediate

Autor: Thiago Firmino, José M. Riveros

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Gas-phase Cl2Si(OH)+ and Si2OCl4−n(OH)n+1+ (n = 0–4) ions are shown to undergo a novel condensation reaction with SiCl4 that provides a potentially useful pathway for a variety of networks containing the –(Si–O–Si)– backbone. Theoretical

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7b06cf4f566907b59cbb8d9725abfe2

Full Quantum Calculations of the Diffusion Rate of Adsorbates

Autor: Thiago Firmino, David Zanuttini, Wei Dong, Fabien Gatti, Roberto Marquardt

Publikováno v: Frontiers in Quantum Methods and Applications in Chemistry and Physics
M. A. Nascimento, J. Maruani, E. J. Brändas, G. Delgado-Barrio. Frontiers in Quantum Methods and Applications in Chemistry and Physics, 29, Springer Verlag, pp.177, 2013, Progress in Theoretical Chemistry and Physics, 978-3-319-14397-2. ⟨10.1007/978-3-319-14397-2⟩
Frontiers in Quantum Methods and Applications in Chemistry and Physics ISBN: 9783319143965

The dynamical structure factor S(q, E) related to the scattering of particles on mobile adsorbates is evaluated quantum mechanically from the formula proposed by van Hove (Phys. Rev. 95: 249–262, 1954) using eigenfunctions and eigenvalues obtained

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d020da874d32136a5c597dc2b3e0516f
https://hal.archives-ouvertes.fr/hal-01213802