Sfoglia per Autore
Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiency
2024-01-01 Blanco-Gonzalez, Alejandro; Manathunga, Madushanka; Yang, Xuchun; Olivucci, Massimo
Basic Concepts of Electronic Excited States
2023-01-01 Olivucci, Massimo; Robb, Michael A.
Experimental Assessment of the Electronic and Geometrical Structure of a Near-Infrared Absorbing and Highly Fluorescent Microbial Rhodopsin
2023-01-01 Broser, Matthias; Andruniów, Tadeusz; Kraskov, Anastasia; Palombo, Riccardo; Katz, Sagie; Kloz, Miroslav; Dostál, Jakub; Bernardo, César; Kennis, John T. M.; Hegemann, Peter; Olivucci, Massimo; Hildebrandt, Peter
Automatic Rhodopsin Modeling with Multiple Protonation Microstates
2023-01-01 Cárdenas, Gustavo; Ledentu, Vincent; Huix-Rotllant, Miquel; Olivucci, Massimo; Ferré, Nicolas
The OpenMolcas Web: a community-driven approach to advancing computational chemistry
2023-01-01 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
Photoelectron spectroscopy of oppositely charged molecular switches in the aqueous phase: theory and experiment
2023-01-01 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
Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods
2023-01-01 Barneschi, Leonardo; Kaliakin, Danil; Huix-Rotllant, Miquel; Ferré, Nicolas; Filatov(Gulak), Michael; Olivucci, Massimo
Comparative Study of Uracil Excited-State Photophysics in Water and Acetonitrile via RMS-CASPT2-Driven Quantum-Classical Trajectories
2023-01-01 Bezabih, Meseret Simachew; Kaliakin, Danil S.; Blanco-González, Alejandro; Barneschi, Leonardo; Tarnovsky, Alexander N.; Olivucci, Massimo
Automated QM/MM screening of rhodopsin variants with enhanced fluorescence
2023-01-01 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
2023-01-01 Boeije, Yorrick; Olivucci, Massimo
Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin
2022-01-01 Palombo, Riccardo; Barneschi, Leonardo; Pedraza-González, Laura; Padula, Daniele; Schapiro, Igor; Olivucci, Massimo
Design, Synthesis and Characterization of a Visible-Light-Sensitive Molecular Switch and Its PEGylation Towards a Self-Assembling Molecule
2022-01-01 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
Towards the engineering of a photon-only two-stroke rotary molecular motor
2022-01-01 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
Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol
2022-01-01 Pedraza-González, Laura; Barneschi, Leonardo; Padula, Daniele; De Vico, Luca; Olivucci, Massimo
On the fluorescence enhancement of arch neuronal optogenetic reporters
2022-01-01 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
2022-01-01 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
Quantum–classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency
2022-01-01 Yang, X.; Manathunga, M.; Gozem, S.; Leonard, J.; Andruniow, T.; Olivucci, M.
Xanthopsin-like systems via site-specific click-functionalization of a retinoic acid binding protein
2022-01-01 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.
Design, synthesis and biological evaluation of light-driven on-off multitarget AChE and MAO-B inhibitors
2022-01-01 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
On the automatic construction of QM/MM Models for biological photoreceptors: rhodopsins as model systems
2021-01-01 Pedraza-Gonzalez, Laura.; Marin Peréz Maria del, Carmen.; DE VICO, Luca; Yang, Xuchun; Olivucci, Massimo
| Titolo | Data di pubblicazione | Autore(i) | File | Abstract |
|---|---|---|---|---|
| Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiency | 1-gen-2024 | Blanco-Gonzalez, Alejandro; Manathunga, Madushanka; Yang, Xuchun; Olivucci, Massimo | - | |
| Basic Concepts of Electronic Excited States | 1-gen-2023 | Olivucci, Massimo; Robb, Michael A. | - | |
| Experimental Assessment of the Electronic and Geometrical Structure of a Near-Infrared Absorbing and Highly Fluorescent Microbial Rhodopsin | 1-gen-2023 | Broser, Matthias; Andruniów, Tadeusz; Kraskov, Anastasia; Palombo, Riccardo; Katz, Sagie; Kloz, Miroslav; Dostál, Jakub; Bernardo, César; Kennis, John T. M.; Hegemann, Peter; Olivucci, Massimo; Hildebrandt, Peter | - | |
| Automatic Rhodopsin Modeling with Multiple Protonation Microstates | 1-gen-2023 | Cárdenas, Gustavo; Ledentu, Vincent; Huix-Rotllant, Miquel; Olivucci, Massimo; Ferré, Nicolas | - | |
| 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 | - | |
| 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 | - | |
| Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods | 1-gen-2023 | Barneschi, Leonardo; Kaliakin, Danil; Huix-Rotllant, Miquel; Ferré, Nicolas; Filatov(Gulak), Michael; Olivucci, Massimo | - | |
| Comparative Study of Uracil Excited-State Photophysics in Water and Acetonitrile via RMS-CASPT2-Driven Quantum-Classical Trajectories | 1-gen-2023 | Bezabih, Meseret Simachew; Kaliakin, Danil S.; Blanco-González, Alejandro; Barneschi, Leonardo; Tarnovsky, Alexander N.; Olivucci, Massimo | - | |
| 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 | - | |
| 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 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 | - | |
| 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 | - | |
| 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 | - | |
| 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. | - | |
| 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. | - | |
| 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 | - | |
| 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 | - |
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