The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter

Autor: Gonzalo Díaz Mirón, Jonathan A. Semelak, Luca Grisanti, Alex Rodriguez, Irene Conti, Martina Stella, Jayaramakrishnan Velusamy, Nicola Seriani, Nadja Došlić, Ivan Rivalta, Marco Garavelli, Dario A. Estrin, Gabriele S. Kaminski Schierle, Mariano C. González Lebrero, Ali Hassanali, Uriel N. Morzan

Publikováno v: Nature Communications, Vol 14, Iss 1, Pp 1-13 (2023)

Abstract Challenging the basis of our chemical intuition, recent experimental evidence reveals the presence of a new type of intrinsic fluorescence in biomolecules that exists even in the absence of aromatic or electronically conjugated chemical comp

Externí odkaz: https://doaj.org/article/4bd339f5319f46e9b865bb05545ddf7c

Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy

Autor: Mario Taddei, Marco Garavelli, Saeed Amirjalayer, Irene Conti, Artur Nenov

Publikováno v: Molecules, Vol 28, Iss 2, p 816 (2023)

Molecular switches which can be triggered by light to interconvert between two or more well-defined conformation differing in their chemical or physical properties are fundamental for the development of materials with on-demand functionalities. Recen

Externí odkaz: https://doaj.org/article/f0e8178ee5d94fe49dd3d09719ee1115

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Autor: Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh

Publikováno v: Journal of Chemical Theory and Computation.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e5c743fdd0f7bf1fbaab9b764bafcf81
https://doi.org/10.1021/acs.jctc.3c00182

Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments

Autor: Davide Avagliano, Irene Conti, Mohsen M.T. El-Tahawy, Vishal K. Jaiswal, Artur Nenov, Marco Garavelli

Publikováno v: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ISBN: 9780124095472

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::711a4778cfb109e2a108e629fed91de9
https://doi.org/10.1016/b978-0-12-821978-2.00059-3

Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases

Autor: Danielle Cristina Teles-Ferreira, Ivo HM van Stokkum, Irene Conti, Lucia Ganzer, Cristian Manzoni, Marco Garavelli, Giulio Cerullo, Artur Nenov, Rocío Borrego-Varillas, Ana Maria de Paula

Publikováno v: Teles-Ferreira, D C, van Stokkum, I HM, Conti, I, Ganzer, L, Manzoni, C, Garavelli, M, Cerullo, G, Nenov, A, Borrego-Varillas, R & de Paula, A M 2022, ' Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases ', Physical Chemistry Chemical Physics, vol. 24, no. 36, pp. 21750-21758 . https://doi.org/10.1039/d2cp02073d
Physical Chemistry Chemical Physics, 24(36), 21750-21758. The Royal Society of Chemistry

Thionated nucleobases are obtained by replacing oxygen with sulphur atoms in the canonical nucleobases. They absorb light efficiently in the near-ultraviolet, populating singlet states which undergo intersystem crossing to the triplet manifold on an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c049a8a1be55c871746827f25443d5f
https://research.vu.nl/ws/files/212705146/Coherent_vibrational_modes_promote_the_ultrafast_internal_conversion_and_intersystem_crossing_in_thiobases.pdf