Davide Avagliano

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 14

Top Topics

Molecular Dynamics

Convolutional Neural Network

Top Venues

Journal of computational chemistry

Journal of chemical theory and computation

Advanced materials (Deerfield Beach, Fla.)

Chemical science

This page only lists publications with an associated author ORCID identifier.

Publications

Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-García, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alán Aspuru-Guzik
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back. Advanced materials (Deerfield Beach, Fla.) 36 (30) (2024)
Davide Avagliano, Marta Skreta, Sebastian Arellano-Rubach, Alán Aspuru-Guzik
DELFI: a computer oracle for recommending density functionals for excited states calculations. Chemical science 15 (12) (2024)
Francesco Calcagno, Boris Maryasin, Marco Garavelli, Davide Avagliano, Ivan Rivalta
Modeling solvent effects and convergence of 31 P-NMR shielding calculations with COBRAMM. Journal of computational chemistry 45 (18) (2024)
Davide Avagliano, Marta Skreta, Sebastian Arellano-Rubach, Alán Aspuru-Guzik
DELFI: a computer oracle for recommending density functionals for excited states calculations. Chemical science 15 (12) (2024)
Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-García, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alán Aspuru-Guzik
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back. Advanced materials (Deerfield Beach, Fla.) (2024)
Francesco Calcagno, Boris Maryasin, Marco Garavelli, Davide Avagliano, Ivan Rivalta
Modeling solvent effects and convergence of 31 P-NMR shielding calculations with COBRAMM. Journal of computational chemistry 45 (18) (2024)
Alessandro Loreti, Victor Manuel Freixas, Davide Avagliano, Francesco Segatta, Huajing Song, Sergei Tretiak, Shaul Mukamel, Marco Garavelli, Niranjan Govind, Artur Nenov
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation. Journal of chemical theory and computation (2024)
Francesco Calcagno, Boris Maryasin, Marco Garavelli, Davide Avagliano, Ivan Rivalta
Modeling solvent effects and convergence of 31 P-NMR shielding calculations with COBRAMM. Journal of computational chemistry (2024)
Lea Maria Ibele, Arshad Memhood, Benjamin G Levine, Davide Avagliano
Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface. Journal of chemical theory and computation (2024)
Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-García, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alán Aspuru-Guzik
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back. Advanced materials (Deerfield Beach, Fla.) 36 (30) (2024)
Alessandro Loreti, Victor Manuel Freixas, Davide Avagliano, Francesco Segatta, Huajing Song, Sergei Tretiak, Shaul Mukamel, Marco Garavelli, Niranjan Govind, Artur Nenov
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation. Journal of chemical theory and computation 20 (11) (2024)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Davide Avagliano, Emilio Lorini, Leticia González
Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 380 (2223) (2022)
Davide Avagliano, Matteo Bonfanti, Artur Nenov, Marco Garavelli
Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM. Journal of computational chemistry 43 (24) (2022)