Towards the engineering of a photon-only two-stroke rotary molecular motor

Autor: Michael Filatov(Gulak), Marco Paolino, Robin Pierron, Andrea Cappelli, Gianluca Giorgi, Jérémie Léonard, Miquel Huix-Rotllant, Nicolas Ferré, Xuchun Yang, Danil Kaliakin, Alejandro Blanco-González, Massimo Olivucci

Publikováno v: Nature Communications, Vol 13, Iss 1, Pp 1-10 (2022)

Improving the efficiency of light-driven molecular rotary motors is a challenging task. Here, the authors combine theoretical modeling, synthesis and spectroscopy to prepare a prototype molecular motor capable of avoiding inefficient thermally activa

Externí odkaz: https://doaj.org/article/a448705f8c0443b49a41d86e03aa9830

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

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Autor: Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferré, Seunghoon Lee, Cheol Ho Choi

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2023, 19 (1), pp.147-156. ⟨10.1021/acs.jctc.2c01010⟩

The photochemistry of nucleobases, important for their role as building blocks of DNA, is largely affected by the electrostatic environment in which they are soaked. For example, despite the numerous studies of thymine in solution and DNA, there is s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c082328c10e1dc51be9eba78308a03d9
https://doi.org/10.26434/chemrxiv-2022-g2jf3

Stressing the differences in alizarin and purpurin dyes through UV-visible light absorption and

Autor: Roger-Charles, Tissier, Baptiste, Rigaud, Pierre, Thureau, Miquel, Huix-Rotllant, Maguy, Jaber, Nicolas, Ferré

Publikováno v: Physical chemistry chemical physics : PCCP. 24(32)

Three anthraquinone-based chromophores (9,10-anthraquinone, alizarin, purpurin) are compared from the point of view of their experimental and computed NMR and UV-visible light absorption spectra. Using a hybrid (explicit/implicit) solvent model, each

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::11799d64ce55924f67c8c0001f951b8c
https://pubmed.ncbi.nlm.nih.gov/35924547

Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome

Autor: Nicolas Ferré, Miquel Huix-Rotllant, Karno Schwinn

Publikováno v: Physical Chemistry Chemical Physics. 23:1666-1674

Infrared (IR) spectroscopy is an undoubtedly valuable tool for analyzing vibrations, conformational changes, and chemical reactions of biological macromolecules. Currently, there is a lack of theoretical methods to create a model successfully and eff

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12d58a476ca35c04d4f5dfbf2e11b752
https://doi.org/10.1039/d0cp06070d