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Davide Avagliano

PSL University and CNRS

11H-index
52Paper Count
638Citation Count
Published Papers 18
Publication Date
Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory
err2026-02-19
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errOAAI
errHyun Suk Park; Mahdi Mazaheri; Changhyeok Choi; Han Hao; Davide Avagliano; Eric Isbrandt; Buddhika S. B. Karunathilaka; Chihaya Adachi; Alán Aspuru-Guzik
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Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer
err2025-11-28
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errOAAI
errPhilipp Schleich; Lasse Bjørn Kristensen; Jorge Arturo Campos Gonzalez Angulo; Abdulrahman Aldossary; Davide Avagliano; Mohsen Bagherimehrab; Joe Fitzsimons; Christoph Gorgulla; Alán Aspuru-Guzik
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Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations
err2025-11-26
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errOAAI
errSalvatore Sorrentino; Alessandro Gussoni; Francesco Calcagno; Gioele Pasotti; Davide Avagliano; Ivan Rivalta; Marco Garavelli; Dario Polli
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What Can be Learned From the Electrostatic Environments Within Nitrogenase Enzymes?
err2025-06-27
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errOAAI
errThijs Stuyver; Olena Protsenko; Davide Avagliano; Thomas Ward
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WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation
err2024-06-03
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errOAAI
errLoreti, Alessandro; Freixas, Victor Manuel; Avagliano, Davide; Segatta, Francesco; Song, Huajing; Tretiak, Sergei; Mukamel, Shaul; Garavelli, Marco; Govind, Niranjan; Nenov, Artur
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In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back
err2024-05-25
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PREAI
errAldossary, Abdulrahman; Campos-Gonzalez-Angulo, Jorge Arturo; Pablo-Garcia, Sergio; Leong, Shi Xuan; Rajaonson, Ella Miray; Thiede, Luca; Tom, Gary; Wang, Andrew; Avagliano, Davide; Aspuru-Guzik, Alan
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Modeling solvent effects and convergence of 31P-NMR shielding calculations with COBRAMM
err2024-03-21
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errOAAI
errCalcagno, Francesco; Maryasin, Boris; Garavelli, Marco; Avagliano, Davide; Rivalta, Ivan
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DELFI: a computer oracle for recommending density functionals for excited states calculations
err2024-01-01
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errOAAI
errAvagliano, Davide; Skreta, Marta; Arellano-Rubach, Sebastian; Aspuru-Guzik, Alan
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Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe
err2023-09-22
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errOAAI
errStitch, Mark; Avagliano, Davide; Graczyk, Daniel; Clark, Ian P.; Gonzalez, Leticia; Towrie, Michael; Quinn, Susan J.
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
err2023-05-22
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errOAAI
errManni, Giovanni Li; Galvan, Ignacio Fdez.; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-Gonzalez, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Couto, Rafael Carvalho; Cerdan, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuellar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickael G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferre, Nicolas; Filatov (Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; Gonzalez, 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; Krosnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; Rios, Pablo Lopez; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C. D.; Montorsi, Francesco; Morchen, Maximilian; Nenov, Artur; Vu Ha Anh Nguyen; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Quan Manh Phung; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuan, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sanchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Marti, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sorensen, 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
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QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach
err2021-06-11
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errOAAI
errAvagliano, Davide; Bonfanti, Matteo; Garavelli, Marco; Gonzalez, Leticia
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