Sfoglia per Autore
A Multireference View of Photosynthesis: Uncovering Significant Site Energy Variations among Isolated Photosystem II Reaction Center Chlorophylls
2024-01-01 Sørensen, Lea Northcote; De Vico, Luca; Hansen, Thorsten
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
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
A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates
2023-01-01 Kaiser, Andy; Daoud, Razan; Aquilante, Francesco; Kühn, Oliver; De Vico, Luca; Bokarev, Sergey I
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
Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol
2022-01-01 Pedraza-González, Laura; Barneschi, Leonardo; Padula, Daniele; De Vico, Luca; Olivucci, Massimo
Frontiers in Multiscale Modeling of Photoreceptor Proteins
2021-01-01 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
2021-01-01 Pedraza-Gonzalez, Laura.; Marin Peréz Maria del, Carmen.; DE VICO, Luca; Yang, Xuchun; Olivucci, Massimo
Web-ARM: a Web-Based Interface for the Automatic Construction of QM/MM Models of Rhodopsins
2020-01-01 Pedraza-González, Laura; Marín, María Del Carmen; Jorge, Alejandro Nicolas; Ruck, Tyler Douglas; Yang, Xuchun; Valentini, Alessio; Olivucci, Massimo; De Vico, Luca
Iron(III) complexing ability of new ligands based on natural γ-pyrone maltol
2020-01-01 Fusi, S.; Frosini, M.; Biagi, M.; Zór, K.; Rindzevicius, T.; Baratto, M. C.; De Vico, L.; Corsini, M.
Modern quantum chemistry with [Open]Molcas
2020-01-01 Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A.; Chibotaru, Liviu F.; Conti, Irene; De Vico, Luca; Delcey, Mickaël; Fdez. Galván, Ignacio; Ferré, Nicolas; Freitag, Leon; Garavelli, Marco; Gong, Xuejun; Knecht, Stefan; Larsson, Ernst D.; Lindh, Roland; Lundberg, Marcus; Malmqvist, Per Åke; Nenov, Artur; Norell, Jesper; Odelius, Michael; Olivucci, Massimo; Pedersen, Thomas B.; Pedraza-González, Laura; Phung, Quan M.; Pierloot, Kristine; Reiher, Markus; Schapiro, Igor; Segarra-Martí, Javier; Segatta, Francesco; Seijo, Luis; Sen, Saumik; Sergentu, Dumitru-Claudiu; Stein, Christopher J.; Ungur, Liviu; Vacher, Morgane; Valentini, Alessio; Veryazov, Valera
Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins
2019-01-01 Marín, María Del Carmen; De Vico, Luca; Dong, Sijia S.; Gagliardi, Laura; Truhlar, Donald G.; Olivucci, Massimo
Qy and Qx Absorption Bands for Bacteriochlorophyll a Molecules from LH2 and LH3
2019-01-01 Anda, André; Hansen, Thorsten; De Vico, Luca
a-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection, and External Counterion Placement
2019-01-01 Pedraza-González, Laura; De Vico, Luca; MARIN PEREZ, MARIA DEL CARMEN; Fanelli, Francesca; Olivucci, Massimo
Two-State, Three-Mode Parametrization of the Force Field of a Retinal Chromophore Model
2019-01-01 Marsili, Emanuele; Farag, Marwa H.; Yang, Xuchun; De Vico, Luca; Olivucci, Massimo
Macrocycle ring deformation as the secondary design principle for light-harvesting complexes
2018-01-01 DE VICO, Luca; Anda, André; Osipov, Vladimir Al.; Madsen, Anders Ø.; Hansen, Thorsten
Single-molecule force-conductance spectroscopy of hydrogen-bonded complexes
2017-01-01 Pirrotta, Alessandro; DE VICO, Luca; Solomon, Gemma C.; Franco, Ignacio
Azadioxatriangulenium and Diazaoxatriangulenium: Quantum Yields and Fundamental Photophysical Properties
2017-01-01 Bogh, Sidsel A.; Simmermacher, Mats; Westberg, Michael; Bregnhøj, Mikkel; Rosenberg, Martin; DE VICO, Luca; Veiga, Manoel; Laursen, Bo W.; Ogilby, Peter R.; Sauer, Stephan P. A.; Sørensen, Thomas Just
Intermolecular Modes Between LH2 Bacteriochlorophylls and Protein Residues; the Effect on the Excitation Energies
2017-01-01 Anda, André; DE VICO, Luca; Hansen, Thorsten
Multireference Excitation Energies for Bacteriochlorophylls A within Light Harvesting System 2
2016-01-01 Anda, André; Hansen, Thorsten; DE VICO, Luca
| Titolo | Data di pubblicazione | Autore(i) | File | Abstract |
|---|---|---|---|---|
| A Multireference View of Photosynthesis: Uncovering Significant Site Energy Variations among Isolated Photosystem II Reaction Center Chlorophylls | 1-gen-2024 | Sørensen, Lea Northcote; De Vico, Luca; Hansen, Thorsten | - | |
| 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 | - | |
| 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 | - | |
| A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates | 1-gen-2023 | Kaiser, Andy; Daoud, Razan; Aquilante, Francesco; Kühn, Oliver; De Vico, Luca; Bokarev, Sergey I | - | |
| 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 | - | |
| Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol | 1-gen-2022 | Pedraza-González, Laura; Barneschi, Leonardo; Padula, Daniele; De Vico, Luca; Olivucci, Massimo | - | |
| 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 | - | |
| Web-ARM: a Web-Based Interface for the Automatic Construction of QM/MM Models of Rhodopsins | 1-gen-2020 | Pedraza-González, Laura; Marín, María Del Carmen; Jorge, Alejandro Nicolas; Ruck, Tyler Douglas; Yang, Xuchun; Valentini, Alessio; Olivucci, Massimo; De Vico, Luca | - | |
| Iron(III) complexing ability of new ligands based on natural γ-pyrone maltol | 1-gen-2020 | Fusi, S.; Frosini, M.; Biagi, M.; Zór, K.; Rindzevicius, T.; Baratto, M. C.; De Vico, L.; Corsini, M. | - | |
| Modern quantum chemistry with [Open]Molcas | 1-gen-2020 | Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A.; Chibotaru, Liviu F.; Conti, Irene; De Vico, Luca; Delcey, Mickaël; Fdez. Galván, Ignacio; Ferré, Nicolas; Freitag, Leon; Garavelli, Marco; Gong, Xuejun; Knecht, Stefan; Larsson, Ernst D.; Lindh, Roland; Lundberg, Marcus; Malmqvist, Per Åke; Nenov, Artur; Norell, Jesper; Odelius, Michael; Olivucci, Massimo; Pedersen, Thomas B.; Pedraza-González, Laura; Phung, Quan M.; Pierloot, Kristine; Reiher, Markus; Schapiro, Igor; Segarra-Martí, Javier; Segatta, Francesco; Seijo, Luis; Sen, Saumik; Sergentu, Dumitru-Claudiu; Stein, Christopher J.; Ungur, Liviu; Vacher, Morgane; Valentini, Alessio; Veryazov, Valera | - | |
| Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins | 1-gen-2019 | Marín, María Del Carmen; De Vico, Luca; Dong, Sijia S.; Gagliardi, Laura; Truhlar, Donald G.; Olivucci, Massimo | - | |
| Qy and Qx Absorption Bands for Bacteriochlorophyll a Molecules from LH2 and LH3 | 1-gen-2019 | Anda, André; Hansen, Thorsten; De Vico, Luca | - | |
| a-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection, and External Counterion Placement | 1-gen-2019 | Pedraza-González, Laura; De Vico, Luca; MARIN PEREZ, MARIA DEL CARMEN; Fanelli, Francesca; Olivucci, Massimo | - | |
| Two-State, Three-Mode Parametrization of the Force Field of a Retinal Chromophore Model | 1-gen-2019 | Marsili, Emanuele; Farag, Marwa H.; Yang, Xuchun; De Vico, Luca; Olivucci, Massimo | - | |
| Macrocycle ring deformation as the secondary design principle for light-harvesting complexes | 1-gen-2018 | DE VICO, Luca; Anda, André; Osipov, Vladimir Al.; Madsen, Anders Ø.; Hansen, Thorsten | - | |
| Single-molecule force-conductance spectroscopy of hydrogen-bonded complexes | 1-gen-2017 | Pirrotta, Alessandro; DE VICO, Luca; Solomon, Gemma C.; Franco, Ignacio | - | |
| Azadioxatriangulenium and Diazaoxatriangulenium: Quantum Yields and Fundamental Photophysical Properties | 1-gen-2017 | Bogh, Sidsel A.; Simmermacher, Mats; Westberg, Michael; Bregnhøj, Mikkel; Rosenberg, Martin; DE VICO, Luca; Veiga, Manoel; Laursen, Bo W.; Ogilby, Peter R.; Sauer, Stephan P. A.; Sørensen, Thomas Just | - | |
| Intermolecular Modes Between LH2 Bacteriochlorophylls and Protein Residues; the Effect on the Excitation Energies | 1-gen-2017 | Anda, André; DE VICO, Luca; Hansen, Thorsten | - | |
| Multireference Excitation Energies for Bacteriochlorophylls A within Light Harvesting System 2 | 1-gen-2016 | Anda, André; Hansen, Thorsten; DE VICO, Luca | - |
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