IRIS

Sfoglia per Autore  

Opzioni
Mostrati risultati da 1 a 20 di 279
Titolo Data di pubblicazione Autore(i) File Abstract
Automated QM/MM Screening of Rhodopsin Variants with Enhanced Fluorescence 1-gen-2023 Pedraza-González, Laura; Barneschi, Leonardo; Marszałek, Michał; Padula, Daniele; De Vico, Luca; Olivucci, Massimo -
From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions 1-gen-2023 Boeije, Yorrick; Olivucci, Massimo -
Photoelectron Spectroscopy of Oppositely Charged Molecular Switches in the Aqueous Phase: Theory and Experiment 1-gen-2023 Ikonnikov, E; Paolino, M; Garcia-Alvarez, J C; Orozco-Gonzalez, Y; Granados, C; Röder, A; Léonard, J; Olivucci, M; Haacke, S; Kornilov, O; Gozem, S -
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry 1-gen-2023 Li Manni, Giovanni; Fdez Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I; Broer, Ria; Cacciari, Roberto; Calio, Paul B; Carlson, Rebecca K; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F; Chilton, Nicholas F; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S; Feng, Rulin; Ferré, Nicolas; Filatov Gulak, Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R; Hermes, Matthew R; Hoyer, Chad E; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S; Khamesian, Marjan; King, Daniel S; Kochetov, Vladislav; Krośnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; López Ríos, Pablo; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C D; Montorsi, Francesco; Mörchen, Maximilian; Nenov, Artur; Nguyen, Vu Ha Anh; Nishimoto, Yoshio; Oakley, Meagan S; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Phung, Quan Manh; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuán, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sánchez-Mansilla, Aitor; Sand, Andrew M; Schapiro, Igor; Scott, Thais R; Segarra-Martí, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K; Straatsma, Tjerk P; Sørensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voß, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J Patrick; Lindh, Roland -
Quantum–classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency 1-gen-2022 Yang, X.; Manathunga, M.; Gozem, S.; Leonard, J.; Andruniow, T.; Olivucci, M. -
Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin 1-gen-2022 Palombo, Riccardo; Barneschi, Leonardo; Pedraza-González, Laura; Padula, Daniele; Schapiro, Igor; Olivucci, Massimo -
Design, synthesis and biological evaluation of light-driven on-off multitarget AChE and MAO-B inhibitors 1-gen-2022 Paolino, Marco; Rullo, Mariagrazia; Maramai, Samuele; de Candia, Modesto; Pisani, Leonardo; Catto, Marco; Mugnaini, Claudia; Brizzi, Antonella; Cappelli, Andrea; Olivucci, Massimo; Corelli, Federico; Altomare, Cosimo D -
Xanthopsin-Like Systems via Site-Specific Click-Functionalization of a Retinoic Acid Binding Protein 1-gen-2022 Tassone, G.; Paolino, M.; Pozzi, C.; Reale, A.; Salvini, L.; Giorgi, G.; Orlandini, M.; Galvagni, F.; Mangani, S.; Yang, X.; Carlotti, B.; Ortica, F.; Latterini, L.; Olivucci, M.; Cappelli, A. -
Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol 1-gen-2022 Pedraza-González, Laura; Barneschi, Leonardo; Padula, Daniele; De Vico, Luca; Olivucci, Massimo -
On the fluorescence enhancement of arch neuronal optogenetic reporters 1-gen-2022 Barneschi, Leonardo; Marsili, Emanuele; Pedraza-González, Laura; Padula, Daniele; De Vico, Luca; Kaliakin, Danil; Blanco-González, Alejandro; Ferré, Nicolas; Huix-Rotllant, Miquel; Filatov, Michael; Olivucci, Massimo -
Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state 1-gen-2022 Chatterjee, G; Jha, A; Blanco-Gonzalez, A; Tiwari, V; Manathunga, M; Duan, Hg; Tellkamp, F; Prokhorenko, Vi; Ferre, N; Dasgupta, J; Olivucci, M; Miller, Rjd -
Towards the engineering of a photon-only two-stroke rotary molecular motor 1-gen-2022 Filatov Gulak, Michael; Paolino, Marco; Pierron, Robin; Cappelli, Andrea; Giorgi, Gianluca; Léonard, Jérémie; Huix-Rotllant, Miquel; Ferré, Nicolas; Yang, Xuchun; Kaliakin, Danil; Blanco-González, Alejandro; Olivucci, Massimo -
Design, Synthesis and Characterization of a Visible-Light-Sensitive Molecular Switch and Its PEGylation Towards a Self-Assembling Molecule 1-gen-2022 Paolino, Marco; Saletti, Mario; Reale, Annalisa; Licciardi, Mariano; Varvarà, Paola; Marquette, Arnaud; Léonard, Jérémie; Bonechi, Claudia; Donati, Alessandro; Giorgi, Gianluca; Giuliani, Germano; Carlotti, Benedetta; Ortica, Fausto; Latterini, Loredana; Gentile, Mariangela; Paccagnini, Eugenio; Olivucci, Massimo; Cappelli, Andrea -
Effect of charge-transfer enhancement on the efficiency and rotary mechanism of an oxindole-based molecular motor 1-gen-2021 Pooler, D. R. S.; Pierron, R.; Crespi, S.; Costil, R.; Pfeifer, L.; Leonard, J.; Olivucci, M.; Feringa, B. L. -
Frontiers in Multiscale Modeling of Photoreceptor Proteins 1-gen-2021 Mroginski, M. -A.; Adam, S.; Amoyal, G. S.; Barnoy, A.; Bondar, A. -N.; Borin, V. A.; Church, J. R.; Domratcheva, T.; Ensing, B.; Fanelli, F.; Ferre, N.; Filiba, O.; PEDRAZA GONZÁLEZ, LAURA MILENA; Gonzalez, R.; Gonzalez-Espinoza, C. E.; Kar, R. K.; Kemmler, L.; Kim, S. S.; Kongsted, J.; Krylov, A. I.; Lahav, Y.; Lazaratos, M.; Nassereddin, Q.; Navizet, I.; Nemukhin, A.; Olivucci, M.; Olsen, J. M. H.; Perez de Alba Ortiz, A.; Pieri, E.; Rao, A. G.; Rhee, Y. M.; Ricardi, N.; Sen, S.; Solov'Yov, I. A.; De Vico, L.; Wesolowski, T. A.; Wiebeler, C.; Yang, X.; Schapiro, I. -
On the Automatic Construction of QM/MM Models for Biological Photoreceptors: Rhodopsins as Model Systems 1-gen-2021 Pedraza-Gonzalez, Laura.; Marin Peréz Maria del, Carmen.; DE VICO, Luca; Yang, Xuchun; Olivucci, Massimo -
On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor 1-gen-2021 Paolino, Marco; Giovannini, Tommaso; Manathunga, Madushanka; Latterini, Loredana; Zampini, Giulia; Pierron, Robin; Léonard, Jérémie; Fusi, Stefania; Giorgi, Gianluca; Giuliani, Germano; Cappelli, Andrea; Cappelli, Chiara; Olivucci, Massimo -
Unlocking the Double Bond in Protonated Schiff Bases by Coherent Superposition of S1and S2 1-gen-2021 Olivucci, M.; Tran, T.; Worth, G. A.; Robb, M. A. -
Free energy computation for an isomerizing chromophore in a molecular cavity via the average solvent electrostatic configuration model: applications in rhodopsin and rhodopsin-mimicking systems 1-gen-2021 Nikolaev, D. M.; Manathunga, M.; Orozco-Gonzalez, Y.; Shtyrov, A. A.; Guerrero Martinez, Y. O.; Gozem, S.; Ryazantsev, M. N.; Coutinho, K.; Canuto, S.; Olivucci, M. -
Validation of recombinant chicken liver bile acid binding protein as a tool for cholic acid hosting 1-gen-2021 Tassone, G.; Orlandini, M.; Olivucci, M.; Pozzi, C. -
Mostrati risultati da 1 a 20 di 279
Legenda icone

  •  file ad accesso aperto
  •  file disponibili sulla rete interna
  •  file disponibili agli utenti autorizzati
  •  file disponibili solo agli amministratori
  •  file sotto embargo
  •  nessun file disponibile