Zobrazeno 1 - 10
of 117
pro vyhledávání: '"Giovanni Granucci"'
Autor:
Giacomo Salvadori, Veronica Macaluso, Giulia Pellicci, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-10 (2022)
Phytochromes are photoreceptors responsible for sensing light in plants, fungi and bacteria. Here the authors use computational simulations to reveal the molecular mechanism of photoactivation and characterize the involved reaction intermediates.
Externí odkaz:
https://doaj.org/article/3e08e0bbeb494af29bd9d7bb547d7f19
Publikováno v:
Journal of Chemical Theory and Computation. 19:2430-2445
Publikováno v:
Journal of Materials Chemistry B. 11:2518-2529
The photoisomerization of chromophores embedded in biological environments is of high importance for biomedical applications, but it is still challenging to define the photoisomerization mechanism both experimentally and computationally. We present h
Publikováno v:
Journal of Photochemistry and Photobiology A: Chemistry
Journal of Photochemistry and Photobiology A: Chemistry, 2023, 443, pp.114836. ⟨10.1016/j.jphotochem.2023.114836⟩
Journal of Photochemistry and Photobiology A: Chemistry, 2023, 443, pp.114836. ⟨10.1016/j.jphotochem.2023.114836⟩
We present two different computational approaches to design covalently bound dimers for singlet fission. Both designs aim at maximizing the effective coupling between the initial singlet excited state S* and the double triplet state TT, by tuning the
Publikováno v:
Journal of Chemical Theory and Computation
We present an implementation of the Frenkel exciton model in the framework of the semiempirical floating occupation molecular orbitals-configuration interaction (FOMO-CI) electronic structure method, aimed at simulating the dynamics of multichromopho
Autor:
Giacomo Salvadori, Veronica Macaluso, Giulia Pellicci, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
The zipped files contain the the raw data for all the results shown in the paper in ascii format. The IR_frequencies.zip file contains the frequencies used to compute the IR spectrum. The Excel file contains one Excel sheet for Supplementary Table 2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f169a29f388702d086cff247edbf5f82
Autor:
Mario, Barbatti, Mattia, Bondanza, Rachel, Crespo-Otero, Baptiste, Demoulin, Pavlo O, Dral, Giovanni, Granucci, Fábris, Kossoski, Hans, Lischka, Benedetta, Mennucci, Saikat, Mukherjee, Marek, Pederzoli, Maurizio, Persico, Max, Pinheiro, Jiří, Pittner, Felix, Plasser, Eduarda, Sangiogo Gil, Ljiljana, Stojanovic
Publikováno v:
Journal of chemical theory and computation. 18(11)
Newton-X is an open-source computational platform to perform nonadiabatic molecular dynamics based on surface hopping and spectrum simulations using the nuclear ensemble approach. Both are among the most common methodologies in computational chemistr
Autor:
Mario BARBATTI, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo Dral, Giovanni Granucci, Fabris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro Jr, Jiri Pittner, Felix Plasser, Eduarda Sangiogo Gil, Lijljana Stojanovic
Newton-X is an open-source computational platform to perform nonadiabatic molecular dynamics based on surface hopping and spectrum simulations using the nuclear ensemble approach. Both are among the most common methodologies in computational chemistr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ade9cd28525f44fbdeb246c9702270e0
https://doi.org/10.26434/chemrxiv-2022-8st2h
https://doi.org/10.26434/chemrxiv-2022-8st2h
Publikováno v:
The Journal of Chemical Physics. 158:124104
In this article, we present the Radiative Surface Hopping (RSH) algorithm which enables to model fluores- cence within a semi-classical Non-Adiabatic Molecular Dynamics framework. The algorithm has been tested for the photodeactivation dynamics of tr
Autor:
Giacomo Salvadori, Veronica Macaluso, Giulia Pellicci, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
Phytochromes are photoreceptors responsible for sensing light in plants, fungi and bacteria. Their photoactivation is initiated by the photoisomerization of an embedded chromophore, which triggers a large conformational change in the structure of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18880659e73a7ad84598369845ba4bed
https://doi.org/10.26434/chemrxiv-2022-gp9dm
https://doi.org/10.26434/chemrxiv-2022-gp9dm