Výsledky vyhledávání - "Mariana T. do Casal"

Akademický článek

Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters

Autor: Temitope T. Abiola, Josene M. Toldo, Mariana T. do Casal, Amandine L. Flourat, Benjamin Rioux, Jack M. Woolley, Daniel Murdock, Florent Allais, Mario Barbatti, Vasilios G. Stavros

Publikováno v: Communications Chemistry, Vol 5, Iss 1, Pp 1-9 (2022)

Photoinduced isomerization reactions can be used to efficiently dissipate absorbed energy in photosystems such as molecular motors, but the ultrafast processes are challenging to characterize. Here, the authors track the formation of the E and Z isom

Externí odkaz: https://doaj.org/article/4cc2b87fc16247d7ab35e93341641174

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Akademický článek

Fewest switches surface hopping with Baeck-An couplings [version 2; peer review: 3 approved]

Autor: Max Pinheiro Jr, Josene M. Toldo, Mario Barbatti, Mariana T. do Casal

Publikováno v: Open Research Europe, Vol 1 (2022)

In the Baeck-An (BA) approximation, first-order nonadiabatic coupling vectors are given in terms of adiabatic energy gaps and the second derivative of the gaps with respect to the coupling coordinate. In this paper, a time-dependent (TD) BA approxima

Externí odkaz: https://doaj.org/article/23b13eb876a7408483fd653ee2896486

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Classification of doubly excited molecular electronic states

Autor: Mariana T. do Casal, Josene M. Toldo, Mario Barbatti, Felix Plasser

Publikováno v: Chemical Science
Chemical Science, 2023, 14, pp.4012-4026. ⟨10.1039/d2sc06990c⟩

International audience; Electronic states with partial or complete doubly excited character play a crucial role in many areas, such as singlet fission and non-linear optical spectroscopy. Although doubly excited states have been studied in polyenes a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f983065b65d95b1aebb1f16b45e41cb
https://doi.org/10.1039/d2sc06990c

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Design and Synthesis of Asymmetric Au(III) Complexes Exhibiting Bright Anisotropic Emission for High-Performance Organic Light-Emitting Diodes

Autor: Hsin‐Hung Kuo, Sudhir Kumar, Rashen Lou Omongos, Mariana T. do Casal, Marc Eduard Usteri, Michael Wörle, Daniel Escudero, Chih‐Jen Shih

Publikováno v: Advanced Optical Materials, 11 (12)

Organic light-emitting diodes (OLEDs) are emerging as one of the most promising candidates for next-generation optoelectronics. However, most commercial OLED displays are fabricated using organometallic phosphors containing rare transition metals, su

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be495e3c48196315ec19ee2a0dd65d48
https://hdl.handle.net/20.500.11850/607833

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Surface hopping modeling of charge and energy transfer in active environments

Autor: Josene M. Toldo, Mariana T. do Casal, Elizete Ventura, Silmar A. do Monte, Mario Barbatti

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, In press, ⟨10.1039/d3cp00247k⟩

An active environment is any atomic or molecular system changing a chromophore's nonadiabatic dynamics compared to the isolated molecule. The action of the environment on the chromophore occurs by changing the potential energy landscape and triggerin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50dd1a61115f1c5d084b879110c4ece1
https://lirias.kuleuven.be/handle/20.500.12942/718458

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Towards developing novel and sustainable molecular light-to-heat converters

Autor: Jimmy Alarcan, Mariana T. do Casal, Matthew A. P. Turner, Michael N. R. Ashfold, Florent Allais, Daniel J. L. Coxon, Matthieu M. Mention, Mario Barbatti, Wybren Jan Buma, Temitope T. Abiola, Benjamin Rioux, Josene M. Toldo, Jack Matthew Woolley, Albert Braeuning, Vasilios G. Stavros, Cédric Peyrot

Publikováno v: Chemical Science, 12, 15239-15252
Abiola, T T, Rioux, B, Toldo, J M, Alarcan, J, Woolley, J M, Turner, M A P, Coxon, D J L, do Casal, M T, Peyrot, C, Mention, M M, Buma, W J, Ashfold, M N R, Braeuning, A, Barbatti, M, Stavros, V G & Allais, F 2021, ' Towards Developing Novel and Sustainable Molecular Light-to-Heat Converters ', Chemical Science, vol. 12, no. 46, pp. 15239-15252 . https://doi.org/10.1039/d1sc05077j
Chemical Science
Chemical Science, The Royal Society of Chemistry, 2021, 12, pp.15239-15252. ⟨10.1039/d1sc05077j⟩
Chemical Science, 2021, 12, pp.15239-15252. ⟨10.1039/d1sc05077j⟩
Chemical Science, 12, 46, pp. 15239-15252

Light-to-heat conversion materials generate great interest due to their widespread applications, notable exemplars being solar energy harvesting and photoprotection. Another more recently identified potential application for such materials is in mole

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c79cf08d119779f6b0a9e687f8af1ea
https://hdl.handle.net/2066/240860

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New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic

Autor: Daniel J. L. Coxon, Vasilios G. Stavros, Mariana T. do Casal, Benjamin Rioux, Natércia d. N. Rodrigues, Matthieu M. Mention, Patrick Balaguer, Cédric Peyrot, Josene M. Toldo, Michael D. Horbury, Casey Ho, Florent Allais, Temitope T. Abiola, Mario Barbatti

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2020
The Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2021, 12 (1), pp.337-344. ⟨10.1021/acs.jpclett.0c03004⟩
Journal of Physical Chemistry Letters, 2020
HAL

The sparsity of efficient commercial ultraviolet-A (UV-A) filters is a major challenge toward developing effective broadband sunscreens with minimal human- and eco-toxicity. To combat this, we have designed a new class of Meldrum-based phenolic UV-A

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c220b6a73e42e5c5e5cb4b288980184f
https://lirias.kuleuven.be/handle/20.500.12942/718466

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Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives

Autor: Mario Barbatti, Josene M. Toldo, Mariana T. do Casal

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2021, 125 (25), pp.5499-5508. ⟨10.1021/acs.jpca.1c03315⟩
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (25), pp.5499-5508. ⟨10.1021/acs.jpca.1c03315⟩
The Journal of Physical Chemistry A

Skin photoprotection against UVA radiation is crucial, but it is hindered by the sparsity of approved commercial UVA filters. Sinapoyl malate (SM) derivatives are promising candidates for a new class of UVA filters. They have been previously identifi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba871765834876e64a0754b8a1b1b514
https://hal.science/hal-03276126/document

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Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies

Autor: Thiago Messias Cardozo, Mariana T. do Casal

Publikováno v: Theoretical Chemistry Accounts. 139

The formation of excimers and exciplexes is relevant to a number of photochemical and photophysical processes such as fluorescence quenching and exciton trapping. Theoretical evaluation of the properties and dynamics of such systems often relies on a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e4418272c773f50fd60b2dd401e49414
https://doi.org/10.1007/s00214-020-02658-0

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