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Davide Avagliano

The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
2023 · Giovanni Li Manni, Ignacio Fdez. Galván, et al. · Journal of Chemical Theory and Computation · 418
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back
2024 · Abdulrahman Aldossary, Jorge Arturo Campos‐Gonzalez‐Angulo, et al. · Advanced Materials · 91
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QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach
2021 · Davide Avagliano, Matteo Bonfanti, et al. · Journal of Chemical Theory and Computation · 42
Automatized protocol and interface to simulate QM / MM time‐resolved transient absorption at TD‐DFT level with COBRAMM
2022 · Davide Avagliano, Matteo Bonfanti, et al. · Journal of Computational Chemistry · 38
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Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics
2022 · Davide Avagliano, Emilio Lorini, et al. · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 38
Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface
2024 · Lea M. Ibele, Arshad Memhood, et al. · Journal of Chemical Theory and Computation · 24
Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics
2020 · Davide Avagliano, Sara Tkaczyk, et al. · The Journal of Physical Chemistry Letters · 15
Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe
2023 · Mark Stitch, Davide Avagliano, et al. · Journal of the American Chemical Society · 13
Ultrafast Dynamics of the Isolated Adenosine-5′-triphosphate Dianion Probed by Time-Resolved Photoelectron Imaging
2021 · Maria Elena Castellani, Davide Avagliano, et al. · The Journal of Physical Chemistry A · 13
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Site-Specific Photo-oxidation of the Isolated Adenosine-5′-triphosphate Dianion Determined by Photoelectron Imaging
2020 · Maria Elena Castellani, Davide Avagliano, et al. · The Journal of Physical Chemistry Letters · 13
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Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine‐Substituted Spiropyran Probes
2020 · Davide Avagliano, Pedro A. Sánchez‐Murcia, et al. · Chemistry - A European Journal · 13
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Chemically motivated simulation problems are efficiently solvable on a quantum computer
2025 · Philipp Schleich, Lasse Bjørn Kristensen, et al. · Digital Discovery · 12
DELFI: a computer oracle for recommending density functionals for excited states calculations
2024 · Davide Avagliano, Marta Skreta, et al. · Chemical Science · 12
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Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM
2024 · Francesco Calcagno, Boris Maryasin, et al. · Journal of Computational Chemistry · 8
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Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations
2025 · Salvatore Sorrentino, Alessandro Gussoni, et al. · Digital Discovery · 7
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Solvent Effects on Nonadiabatic Dynamics: Ab Initio Multiple Spawning Propagated on CASPT2/xTB Potentials
2025 · Davide Avagliano · Journal of Chemical Theory and Computation · 7
DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics
2019 · Davide Avagliano, Pedro A. Sánchez-Murcia, et al. · Physical Chemistry Chemical Physics · 7
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Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA
2019 · Davide Avagliano, Pedro A. Sánchez-Murcia, et al. · Physical Chemistry Chemical Physics · 7
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Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments
2023 · Davide Avagliano, Irene Conti, et al. · Elsevier eBooks · 6
Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States
2020 · Pascal Heim, Sebastian Mai, et al. · The Journal of Physical Chemistry Letters · 6
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation
2024 · Alessandro Loreti, Victor Manuel Freixas, et al. · Journal of Chemical Theory and Computation · 5
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The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex
2023 · Henar Mateo-delaFuente, Davide Avagliano, et al. · Physical Chemistry Chemical Physics · 5
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Robustness and reliability of different CASPT2 flavors for nonadiabatic molecular dynamics
2026 · Eya Derbali, Davide Avagliano, et al. · The Journal of Chemical Physics · 3
PULSE-PySpawn: Time-Resolved Transient Absorption Simulation through Ab Initio Multiple Spawning Dynamics with Explicit Pulses
2026 · Carlo Albani, Davide Avagliano · The Journal of Physical Chemistry Letters · 3
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Benchmarking Density Functional Approximations in Nonadiabatic Dynamics: Trans – Cis Isomerization in Retinal Model
2025 · Lea M. Ibele, Carlo Adamo, et al. · Journal of Chemical Theory and Computation · 3
Works count: 50
Citation count: 843
H-index: 12
I10-index: 14
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