AVAGLIANO, DAVIDE
AVAGLIANO, DAVIDE
DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments
2024 Avagliano, Davide; Conti, Irene; El-Tahawy, Mohsen M.T.; Jaiswal, Vishal K.; Nenov, Artur; Garavelli, Marco
Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM
2024 Calcagno, Francesco; Maryasin, Boris; Garavelli, Marco; Avagliano, Davide; Rivalta, Ivan
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation
2024 Loreti, Alessandro; Freixas, Victor Manuel; Avagliano, Davide; Segatta, Francesco; Song, Huajing; Tretiak, Sergei; Mukamel, Shaul; Garavelli, Marco; Govind, Niranjan; Nenov, Artur
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
2023 Li Manni, G.; Fde, z. Galvan I.; Alavi, A.; Aleotti, F.; Aquilante, F.; Autschbach, J.; Avagliano, D.; Baiardi, A.; Bao, J. J.; Battaglia, S.; Birnoschi, L.; Blanco-Gonzalez, A.; Bokarev, S. I.; Broer, R.; Cacciari, R.; Calio, P. B.; Carlson, R. K.; Carvalho Couto, R.; Cerdan, L.; Chibotaru, L. F.; Chilton, N. F.; Church, J. R.; Conti, I.; Coriani, S.; Cuellar-Zuquin, J.; Daoud, R. E.; Dattani, N.; Decleva, P.; de Graaf, C.; Delcey, M. G.; De Vico, L.; Dobrautz, W.; Dong, S. S.; Feng, R.; Ferre, N.; Filatov, M.; Gagliardi, L.; Garavelli, M.; Gonzalez, L.; Guan, Y.; Guo, M.; Hennefarth, M. R.; Hermes, M. R.; Hoyer, C. E.; Huix-Rotllant, M.; Jaiswal, V. K.; Kaiser, A.; Kaliakin, D. S.; Khamesian, M.; King, D. S.; Kochetov, V.; Krosnicki, M.; Kumaar, A. A.; Larsson, E. D.; Lehtola, S.; Lepetit, M. -B.; Lischka, H.; Lopez Rios, P.; Lundberg, M.; Ma, D.; Mai, S.; Marquetand, P.; Merritt, I. C. D.; Montorsi, F.; Morchen, M.; Nenov, A.; Nguyen, V. H. A.; Nishimoto, Y.; Oakley, M. S.; Olivucci, M.; Oppel, M.; Padula, D.; Pandharkar, R.; Phung, Q. M.; Plasser, F.; Raggi, G.; Rebolini, E.; Reiher, M.; Rivalta, I.; Roca-Sanjuan, D.; Romig, T.; Safari, A. A.; Sanchez-Mansilla, A.; Sand, A. M.; Schapiro, I.; Scott, T. R.; Segarra-Marti, J.; Segatta, F.; Sergentu, D. -C.; Sharma, P.; Shepard, R.; Shu, Y.; Staab, J. K.; Straatsma, T. P.; Sorensen, L. K.; Tenorio, B. N. C.; Truhlar, D. G.; Ungur, L.; Vacher, M.; Veryazov, V.; Voss, T. A.; Weser, O.; Wu, D.; Yang, X.; Yarkony, D.; Zhou, C.; Zobel, J. P.; Lindh, R.
The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex
2023 Mateo-DelaFuente H.; Avagliano D.; Garavelli M.; Nogueira J.J.
Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM
2022 Avagliano, D.; Bonfanti, M.; Nenov, A.; Garavelli, M.
QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach
2021 Avagliano, D.; Bonfanti, M.; Garavelli, M.; Gonzalez, L.
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments | Avagliano, Davide; Conti, Irene; El-Tahawy, Mohsen M.T.; Jaiswal, Vishal K.; Nenov, Artur; Garave...lli, Marco | 2024-01-01 | - | Elsevier | 2.01 Capitolo / saggio in libro | - |
| Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM | Calcagno, Francesco; Maryasin, Boris; Garavelli, Marco; Avagliano, Davide; Rivalta, Ivan | 2024-01-01 | JOURNAL OF COMPUTATIONAL CHEMISTRY | - | 1.01 Articolo in rivista | JCC_manuscript.pdf; jcc27338-sup-0001-supinfo.docx |
| WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation | Loreti, Alessandro; Freixas, Victor Manuel; Avagliano, Davide; Segatta, Francesco; Song, Huajing;... Tretiak, Sergei; Mukamel, Shaul; Garavelli, Marco; Govind, Niranjan; Nenov, Artur | 2024-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | Draft_final.pdf; ct4c00310_si_001.pdf |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry | Li Manni, G.; Fde, z. Galvan I.; Alavi, A.; Aleotti, F.; Aquilante, F.; Autschbach, J.; Avagliano..., D.; Baiardi, A.; Bao, J. J.; Battaglia, S.; Birnoschi, L.; Blanco-Gonzalez, A.; Bokarev, S. I.; Broer, R.; Cacciari, R.; Calio, P. B.; Carlson, R. K.; Carvalho Couto, R.; Cerdan, L.; Chibotaru, L. F.; Chilton, N. F.; Church, J. R.; Conti, I.; Coriani, S.; Cuellar-Zuquin, J.; Daoud, R. E.; Dattani, N.; Decleva, P.; de Graaf, C.; Delcey, M. G.; De Vico, L.; Dobrautz, W.; Dong, S. S.; Feng, R.; Ferre, N.; Filatov, M.; Gagliardi, L.; Garavelli, M.; Gonzalez, L.; Guan, Y.; Guo, M.; Hennefarth, M. R.; Hermes, M. R.; Hoyer, C. E.; Huix-Rotllant, M.; Jaiswal, V. K.; Kaiser, A.; Kaliakin, D. S.; Khamesian, M.; King, D. S.; Kochetov, V.; Krosnicki, M.; Kumaar, A. A.; Larsson, E. D.; Lehtola, S.; Lepetit, M. -B.; Lischka, H.; Lopez Rios, P.; Lundberg, M.; Ma, D.; Mai, S.; Marquetand, P.; Merritt, I. C. D.; Montorsi, F.; Morchen, M.; Nenov, A.; Nguyen, V. H. A.; Nishimoto, Y.; Oakley, M. S.; Olivucci, M.; Oppel, M.; Padula, D.; Pandharkar, R.; Phung, Q. M.; Plasser, F.; Raggi, G.; Rebolini, E.; Reiher, M.; Rivalta, I.; Roca-Sanjuan, D.; Romig, T.; Safari, A. A.; Sanchez-Mansilla, A.; Sand, A. M.; Schapiro, I.; Scott, T. R.; Segarra-Marti, J.; Segatta, F.; Sergentu, D. -C.; Sharma, P.; Shepard, R.; Shu, Y.; Staab, J. K.; Straatsma, T. P.; Sorensen, L. K.; Tenorio, B. N. C.; Truhlar, D. G.; Ungur, L.; Vacher, M.; Veryazov, V.; Voss, T. A.; Weser, O.; Wu, D.; Yang, X.; Yarkony, D.; Zhou, C.; Zobel, J. P.; Lindh, R. | 2023-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | SI_compressed.pdf; NENOV_li-manni-et-al-2023-the-openmolcas-web-a-community-driven-approach-to-advancing-computational-chemistry (9).pdf; NENOV_compressed_li-manni-et-al-2023-the-openmolcas-web-a-community-driven-approach-to-advancing-computational-chemistry (9)_compressed.pdf |
| The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex | Mateo-DelaFuente H.; Avagliano D.; Garavelli M.; Nogueira J.J. | 2023-01-01 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | d3cp01387a.pdf |
| Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM | Avagliano, D.; Bonfanti, M.; Nenov, A.; Garavelli, M. | 2022-01-01 | JOURNAL OF COMPUTATIONAL CHEMISTRY | - | 1.01 Articolo in rivista | J Comput Chem - 2022 - Avagliano - Automatized protocol and interface to simulate QM MM timeâ resolved transient absorption.pdf |
| QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach | Avagliano, D.; Bonfanti, M.; Garavelli, M.; Gonzalez, L. | 2021-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | sharc_cobramm_manuscript_final_version_DA_LG_MG.pdf; ct1c00318_si_001.pdf |