D. Avagliano Research

23) A self-driving lab for discovering tunable and soluble organic lasers

Hyun Suk Park, Mahdi Mazaheri, Changhyeok Choi, Han Hao, Davide Avagliano, Alán Aspuru-Guzik
ChemRxiv, 2025

22) Solvent effects on nonadiabatic dynamics: Ab Initio Multiple Spawning propagated on CASPT2/xTB potentials

21) What can be learned from the electrostatic environments within nitrogenase enzymes?

Thijs Stuyver, Olena Protsenko, Davide Avagliano, Thomas Ward
ChemRxiv, 2025

20) Ab Initio Multiple Spawning nonadiabatic dynamics with different CASPT2 flavors: A fully open-source PySpawn/OpenMolcas interface

Lea Ibele, Arshad Memhood, Benjamin G. Levine, Davide Avagliano
J. Chem. Theory Comput. 2024, 20, 18, 8140–8151

19) WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation

Alessandro Loreti, Victor Manuel Freixas, Davide Avagliano, Francesco Segatta, Huajing Song, Sergei Tretiak, Shaul Mukamel, Marco Garavelli, Niranjan Govind, Artur Nenov
J. Chem. Theory Comput. 2024, 20, 11, 4804–4819

18) In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back

Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-Garcia, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alán Aspuru-Guzik
Advanced Materials, 2024, 36, 2402369

17) Modeling solvent effects and convergence of 31P-NMR shielding calculations with COBRAMM

Francesco Calcagno, Boris Maryasin, Marco Garavelli, Davide Avagliano, Ivan Rivalta
J. Comp. Chem, 2024;45:1562–1575

16) Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer

Philipp Schleich, Lasse Bjørn Kristensen, Jorge A. Campos Gonzalez Angulo, Davide Avagliano, Mohsen Bagherimehrab, Abdulrahman Aldossary, Christoph Gorgulla, Joe Fitzsimons, Alán Aspuru-Guzik
2024 https://doi.org/10.48550/arXiv.2401.09268

15) DELFI: A computer oracle for recommending density functionals for excited states calculations

Davide Avagliano, Marta Skreta, Sebastian Arellano-Rubach, Alán Aspuru-Guzik
Chem. Sci., 2024,15, 4489-4503

14) Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe

Mark Stitch, Davide Avagliano, Daniel Graczyk, Ian P. Clark, Leticia González, Michael Towrie, and Susan J Quinn

J. Am. Chem. Soc. 2023, 145, 39, 21344–21360

13) The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

G. Li Manni, I. Fdez. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I Bokarev, R. Broer, R. Cacciari, P. B. Calio, R. K Carlson, R. Carvalho Couto, L. Cerdán, L. F Chibotaru, N. F Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E Daoud, N. Dattani, P. Decleva, C. de Graaf, M. G Delcey, L. De Vico, W. Dobrautz, S. S Dong, R. Feng, N. Ferré, M. Filatov, L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R Hennefarth, M. R Hermes, C. E. Hoyer, M. Huix-Rotllant, V. Kumar Jaiswal, A. Kaiser, D. S Kaliakin, M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. Lopez Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand, I. CD Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. Anushirwan Safari, A. Sánchez-Mansilla, A.M. Sand, I. Schapiro, T. R Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voß, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh
J. Chem. Theory Comput. 2023, 19, 20, 6933–6991

12) Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments

Davide Avagliano, Irene Conti, Mohsen MT El-Tahawy, Vishal K Jaiswal, Artur Nenov, Marco Garavelli
Comprehensive Computational Chemistry Volume 4, 2024, Pages 158-187

11) The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex

Henar Mateo-delaFuente, Davide Avagliano, Marco Garavelli, Juan J. Nogueira

Phys. Chem. Chem. Phys., 2023,25, 16507-16519

10) Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM

Davide Avagliano, Matteo Bonfanti, Artur Nenov, Marco Garavelli

J. Comput. Chem. 2022, 43(24), 1641

9) Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics

Davide Avagliano, Emilio Lorini, Leticia González

Phil. Trans.R. Soc. A, 2022, 380: 20200381.20200381

8) QM/MM nonadiabatic dynamics: the SHARC/COBRAMM approach

Davide Avagliano, Matteo Bonfanti, Marco Garavelli, Leticia González

J. Chem. Theory Comput. 2021, 17, 8, 4639–4647

7)Ultrafast Dynamics of the Isolated Adenosine-5′-triphosphate Dianion Probed by Time-Resolved Photoelectron Imaging

Maria Elena Castellani, Davide Avagliano, Jan RR Verlet

J. Phys. Chem. A 2021, 125, 17, 3646–3652

6) Enhanced rigidity changes ultraviolet absorption: effect of a merocyanine binder on G-quadruplex photophysicss

Davide Avagliano, Sara Tkaczyk, Pedro A Sánchez-Murcia, Leticia González

J. Phys. Chem. Lett. 2020, 11, 23, 10212–10218

5) Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine‐Substituted Spiropyran Probes

Davide Avagliano, Pedro A Sánchez-Murcia, Leticia González

Chem. Eur. J. 2020, 26, 13039

4) Site-Specific Photo-oxidation of the Isolated Adenosine-5′-triphosphate Dianion Determined by Photoelectron Imaging

Maria Elena Castellani, Davide Avagliano, Leticia González, Jan RR Verlet

J. Phys. Chem. Lett. 2020, 11, 19, 8195–8201

3) Revealing ultrafast population transfer between nearly degenerate electronic states

Pascal Heim, Sebastian Mai, Bernhard Thaler, Stefan Cesnik, Davide Avagliano, Dimitra Bella-Velidou, Wolfgang E Ernst, Leticia González, Markus Koch

J. Phys. Chem. Lett. 2020, 11, 4, 1443–1449

2) Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA

Davide Avagliano, Pedro A. Sánchez-Murcia, Leticia González

Phys. Chem. Chem. Phys., 2019,21, 17971-17977

1) DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics

Davide Avagliano, Pedro A. Sánchez-Murcia, Leticia González

Phys. Chem. Chem. Phys., 2019,21, 8614-8618