Zobrazeno 1 - 10
of 228
pro vyhledávání: '"Mario, Barbatti"'
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-11 (2023)
Abstract Multidimensional surfaces of quantum chemical properties, such as potential energies and dipole moments, are common targets for machine learning, requiring the development of robust and diverse databases extensively exploring molecular confi
Externí odkaz:
https://doaj.org/article/b893e5abcd9644e6b8fe17a30b26266d
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
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
Autor:
Saikat Mukherjee, Mario Barbatti
Publikováno v:
Results in Chemistry, Vol 4, Iss , Pp 100521- (2022)
Ultrafast (sub-picosecond) internal conversion can occur between electronic states without energetically accessible conical intersections. For that, the molecule must remain in a region of at least weak nonadiabatic coupling, multiplying the odds of
Externí odkaz:
https://doaj.org/article/c005340a8be54ce583e075f0e5230fc5
Publikováno v:
Chemical Science
Chemical Science, 2023, 14, pp.4012-4026. ⟨10.1039/d2sc06990c⟩
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
https://doi.org/10.1039/d2sc06990c
This work applies theoretical and computational methods to investigate the relationship between phosphorescence lifetime and the electronic character of the lowest triplet state of aromatic carbonyls. A formal analysis of the spin-perturbed wave func
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c455eea82a2a2759472b2974a694d862
https://doi.org/10.21203/rs.3.rs-2756810/v1
https://doi.org/10.21203/rs.3.rs-2756810/v1
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, In press, ⟨10.1039/d3cp00247k⟩
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
https://lirias.kuleuven.be/handle/20.500.12942/718458
Autor:
Jessica B. Martins, Carlos E. V. de Moura, Gildas Goldsztejn, Oksana Travnikova, Renaud Guillemin, Iyas Ismail, Loïc Journel, Dimitrios Koulentianos, Mario Barbatti, Alexsandre F. Lago, Denis Céolin, Maria Luiza M. Rocco, Ralph Püttner, Maria Novella Piancastelli, Marc Simon, Tatiana Marchenko
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2022, 24, pp.8477-8487. ⟨10.1039/D1CP05910F⟩
Physical Chemistry Chemical Physics, 2022, 24, pp.8477-8487. ⟨10.1039/D1CP05910F⟩
International audience; We propose a novel approach for an indirect probing of conjugation and hyperconjugation in coreexcited molecules using resonant Auger spectroscopy. Our work demonstrates that the changes in the electronic structure of thiophen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aed485a1be287d095650d3bce54ac7a2
https://doi.org/10.1039/d1cp05910f
https://doi.org/10.1039/d1cp05910f
Autor:
Josene M. Toldo, Mariana Telles do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti
A complex 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_________::d1930fd6cadebc4ff80ea89b57503dd7
https://doi.org/10.26434/chemrxiv-2023-fzzk1
https://doi.org/10.26434/chemrxiv-2023-fzzk1
Autor:
Mohammad Atif Faiz Afzal, Mario Barbatti, Stefano Battaglia, Liqun Cao, Tucker Carrington, Rose K. Cersonsky, Bili Chen, Guanhua Chen, Bruno Cuevas-Zuviría, Leyuan Cui, Hongsheng Dai, Sandip De, Pavlo O. Dral, Ignacio Fdez. Galván, Owen Fresse-Colson, Gang Fu, Fuchun Ge, Johannes Hachmann, Mojtaba Haghighatlari, Yi-Fan Hou, Eugen Hruska, Manabu Ihara, Bin Jiang, Hong Jiang, Jun Jiang, Grier M. Jones, Alexei A. Kananenka, Julien Lam, Zhenggang Lan, Gaétan Laurens, Wei Liang, Roland Lindh, Fang Liu, Hong Liu, Zhi-Pan Liu, Sergei Manzhos, Philipp Marquetand, Jiawei Peng, Max Pinheiro Jr, Aatish Pradhan, Jan Řezáč, P.D.Varuna S. Pathirage, Cheng Shang, Aditya Sonpal, Peifeng Su, Huai-Yang Sun, Gauthier Tallec, Arif Ullah, Gaurav Vishwakarma, Konstantinos D. Vogiatzis, Jingchun Wang, Shuai Wang, Julia Westermayr, Jiang Wu, Xun Wu, Bao-Xin Xue, Jinzhe Zeng, Lina Zhang, Yaolong Zhang, Yi Zhao, Xiao Zheng, Xinxin Zhong, Tong Zhu, Yifei Zhu, Tetiana Zubatiuk
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ed5888a7f4b03ffdc888de345270d64
https://doi.org/10.1016/b978-0-323-90049-2.09990-x
https://doi.org/10.1016/b978-0-323-90049-2.09990-x