Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics
Avagliano, Davide, Lorini, Emilio, González, Leticia
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (16.05.2022)
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (16.05.2022)
Get full text
Journal Article
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach
Avagliano, Davide, Bonfanti, Matteo, Garavelli, Marco, González, Leticia
Published in Journal of chemical theory and computation (10.08.2021)
Published in Journal of chemical theory and computation (10.08.2021)
Get full text
Journal Article
Ultrafast Dynamics of the Isolated Adenosine-5′-triphosphate Dianion Probed by Time-Resolved Photoelectron Imaging
Castellani, Maria Elena, Avagliano, Davide, Verlet, Jan R. R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.05.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.05.2021)
Get full text
Journal Article
DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07508e
Avagliano, Davide, Sánchez-Murcia, Pedro A., González, Leticia
Published in Physical chemistry chemical physics : PCCP (15.02.2019)
Published in Physical chemistry chemical physics : PCCP (15.02.2019)
Get full text
Journal Article
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back
Aldossary, Abdulrahman, Campos‐Gonzalez‐Angulo, Jorge Arturo, Pablo‐García, Sergio, Leong, Shi Xuan, Rajaonson, Ella Miray, Thiede, Luca, Tom, Gary, Wang, Andrew, Avagliano, Davide, Aspuru‐Guzik, Alán
Published in Advanced materials (Weinheim) (25.05.2024)
Get full text
Published in Advanced materials (Weinheim) (25.05.2024)
Journal Article
Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe
Stitch, Mark, Avagliano, Davide, Graczyk, Daniel, Clark, Ian P., González, Leticia, Towrie, Michael, Quinn, Susan J
Published in Journal of the American Chemical Society (04.10.2023)
Published in Journal of the American Chemical Society (04.10.2023)
Get full text
Journal Article
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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, 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 E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, 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, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Olivucci, Massimo, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, 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
Published in Journal of chemical theory and computation (24.10.2023)
Published in Journal of chemical theory and computation (24.10.2023)
Get full text
Journal Article
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
Published in Journal of chemical theory and computation (11.06.2024)
Published in Journal of chemical theory and computation (11.06.2024)
Get full text
Journal Article
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back
Aldossary, Abdulrahman, Campos‐Gonzalez‐Angulo, Jorge Arturo, Pablo‐García, Sergio, Leong, Shi Xuan, Rajaonson, Ella Miray, Thiede, Luca, Tom, Gary, Wang, Andrew, Avagliano, Davide, Aspuru‐Guzik, Alán
Published in Advanced materials (Weinheim) (01.07.2024)
Published in Advanced materials (Weinheim) (01.07.2024)
Get full text
Journal Article
Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States
Heim, Pascal, Mai, Sebastian, Thaler, Bernhard, Cesnik, Stefan, Avagliano, Davide, Bella-Velidou, Dimitra, Ernst, Wolfgang E, González, Leticia, Koch, Markus
Published in The journal of physical chemistry letters (20.02.2020)
Published in The journal of physical chemistry letters (20.02.2020)
Get full text
Journal Article
DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics
Avagliano, Davide, Sánchez-Murcia, Pedro A, González, Leticia
Published in Physical chemistry chemical physics : PCCP (24.04.2019)
Published in Physical chemistry chemical physics : PCCP (24.04.2019)
Get full text
Journal Article