Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Mattia, Bondanza"'
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::805f0394d9f61f52e5370b79e4b81501
https://pubmed.ncbi.nlm.nih.gov/36194696
https://pubmed.ncbi.nlm.nih.gov/36194696
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
We present the implementation of trajectory surface hopping nonadiabatic dynamics for a polarizable embedding QM/MM formulation. The time-dependent density functional theory has been used as the quantum mechanical level of theory, whereas the molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d4f0383465c0c2ca476bcee471f001a5
https://doi.org/10.26434/chemrxiv-2022-nw4fb
https://doi.org/10.26434/chemrxiv-2022-nw4fb
Xanthophylls are an important class of oxygen containing carotenoids, which play a fundamental role both in light harvesting pigment-protein complexes and in many other photo-responsive proteins. The complexity of the manifold of the electronic state
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::392b6ffea62e2f3619b18a74a5291bbe
https://doi.org/10.33774/chemrxiv-2021-2wzq7
https://doi.org/10.33774/chemrxiv-2021-2wzq7
Light-harvesting in photosynthesis is accompanied by photoprotective processes. In cyanobacteria, the photoprotective role is played by a specialized complex, the Orange Carotenoid Protein which is activated by strong blue-green light. This photoacti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9810652e1c7b6befe02c61f2f9505e9f
https://doi.org/10.26434/chemrxiv.13027955
https://doi.org/10.26434/chemrxiv.13027955
Publikováno v:
Chem
Orange carotenoid protein (OCP) is a carotenoid-binding protein involved in photo-protection mechanisms of cyanobacteria. Upon exposure to high light, OCP interconverts from an orange resting form (OCPO) to a red active one (OCPR); the mechanism of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df4eef409311276a05e638cb0c839ca9
https://zenodo.org/record/4746402
https://zenodo.org/record/4746402
Publikováno v:
Journal of the American Chemical Society
Light-harvesting in photosynthesis is accompanied by photoprotective processes. In cyanobacteria, the photoprotective role is played by a specialized complex, the Orange Carotenoid Protein which is activated by strong blue-green light. This photoacti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3f1da11a04cd15b2ae4e858ed8b5409
https://hdl.handle.net/10281/405624
https://hdl.handle.net/10281/405624
Publikováno v:
Tetrahedron Letters. 59:2590-2594
An enantioselective electrophilic amination of 3-substituted-2-oxindoles is reported, using bis(2,2,2-trichloroethyl)azo-dicarboxylate and commercially available Cinchona alkaloid organocatalysts. The best results were obtained in the reaction of 3-a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3022e63ba3f7a9e7ed5f393fdd4f40c9
https://doi.org/10.1016/j.tetlet.2018.05.063
https://doi.org/10.1016/j.tetlet.2018.05.063
Publikováno v:
Biochimica et Biophysica Acta (BBA)-Bioenergetics
Light-harvesting is a crucial step of photosynthesis. Its mechanisms and related energetics have been revealed by a combination of experimental investigations and theoretical modeling. The success of theoretical modeling is largely due to the applica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95154d0acaa365aa339a155fe10344d8
https://pubmed.ncbi.nlm.nih.gov/31386831
https://pubmed.ncbi.nlm.nih.gov/31386831