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Davide Avagliano

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Maitre de Conferences

Chimie ParisTech

France

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Articles (16)

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2026

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2026

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2026

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2023

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2023

Collaborators (28)

Benjamin Levine

IACS Endowed Professor of Chemistry

Stony Brook University

UNITED STATES

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irene conti

University of Bologna

ITALY

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Basile Curchod

Academic , Professor of Theoretical Chemistry

University of Bristol

UNITED KINGDOM

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Francesco Aquilante

SWITZERLAND

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Arshad Mehmood

Senior Research Scientist

Stony Brook University

UNITED STATES

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Ivan Rivalta

Chargé de Recherche

University of Bologna

ITALY

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Alan Aspuru-Guzik

Director

University of Toronto

CANADA

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Susi Lehtola

Software Scientist

University of Helsinki

FINLAND

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Meagan Oakley

The University of Manchester

UNITED KINGDOM

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Markus Oppel

Universität Wien

AUSTRIA

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Marek Krośnicki

Associate Professor

University of Gdańsk

POLAND

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Razan Daoud

University of Siena

ITALY

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Susan J Quinn

Professor/

Dublin City University

IRELAND

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Alejandro Blanco-Gonzalez

Graduate Teaching/Research Assistant

Bowling Green State University

UNITED STATES

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Bruno Nunes Cabral Tenorio

DENMARK

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Chad Hoyer

Assistant Professor

University of Texas at El Paso

UNITED STATES

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Vladislav Kochetov

Technical University of Munich

GERMANY

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Carlo Adamo

Professeur

Chimie ParisTech

FRANCE

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Dario Polli

Associate Professor

Politecnico di Milano

ITALY

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Salvatore Sorrentino

Massachusetts Institute of Technology

UNITED STATES

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Valera Veryazov

Lund University

SWEDEN

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C. de Graaf

University of Groningen

NETHERLANDS

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Jie Bao

University of Minnesota

UNITED STATES

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Yoshio Nishimoto

Assistant Professor

Kyoto University

JAPAN

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Chihaya Adachi

JAPAN

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Miquel Huix-Rotllant

Tenured Researcher / Chargé de Recherche

CNRS Délégation Provence et Corse

FRANCE

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Vishal Kumar JAISWAL

University of Bologna

ITALY

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M. Garavelli

ITALY

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Davide Avagliano

Research Interests

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Articles (16)

Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations

Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory

Robustness and reliability of different CASPT2 flavors for nonadiabatic molecular dynamics

PULSE-PySpawn: Time-Resolved Transient Absorption Simulation through Ab Initio Multiple Spawning Dynamics with Explicit Pulses

From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem explorer prototype

Solvent and field effects on photoinduced ring opening: dynamics of furan as a case study

Benchmarking Density Functional Approximations in Nonadiabatic Dynamics: Trans–Cis Isomerization in Retinal Model

Solvent Effects on Nonadiabatic Dynamics: Ab Initio Multiple Spawning Propagated on CASPT2/xTB Potentials

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back

Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface

Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM

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

DELFI: a computer oracle for recommending density functionals for excited states calculations

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

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

The Protein Environment Restricts the Intramolecular Charge Transfer Character of the Luciferine/Luciferase Complex

Collaborators (28)

Benjamin Levine

irene conti

Basile Curchod

Francesco Aquilante

Arshad Mehmood

Ivan Rivalta

Alan Aspuru-Guzik

Susi Lehtola

Meagan Oakley

Markus Oppel

Marek Krośnicki

Razan Daoud

Susan J Quinn

Alejandro Blanco-Gonzalez

Bruno Nunes Cabral Tenorio

Chad Hoyer

Vladislav Kochetov

Carlo Adamo

Dario Polli

Salvatore Sorrentino

Valera Veryazov

C. de Graaf

Jie Bao

Yoshio Nishimoto

Chihaya Adachi

Miquel Huix-Rotllant

Vishal Kumar JAISWAL

M. Garavelli

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