Carlo Adamo

Centre National de la Recherche Scientifique — France

Physics and Astronomy · Physical Sciences

86h-index52.4kcitations581works1.82yr avg
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Research Topics

Advanced Chemical Physics Studies(175), Photochemistry and Electron Transfer Studies(149), Spectroscopy and Quantum Chemical Studies(130), Free Radicals and Antioxidants(69), Molecular Junctions and Nanostructures(37)

Publications581 total

Emission Using <i>Adaptable</i> Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test Case
Journal of Computational Chemistry·2025Open Access
Toward a mechanistic understanding of bioluminescence: a theoretical study of furimazine oxidation and luminescence
Physical Chemistry Chemical Physics·2025
Singlet–Triplet Gap in Covalently and Weakly Bound Carbenes: Studying the Dependence on the Exchange–Correlation Functional
ACS Omega·2025Open Access
On the Stability of Perfluoroisobutyronitrile in High-Voltage Circuit Breaker: A Computational Study
ACS Omega·2025Open Access
Benchmarking Density Functional Approximations in Nonadiabatic Dynamics: <i>Trans</i> – <i>Cis</i> Isomerization in Retinal Model
Journal of Chemical Theory and Computation·2025
Benchmarking density functional approximations in nonadiabatic dynamics: trans-cis isomerization in retinal model
2025Open Access
CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation
Journal of Chemical Theory and Computation·2025· 1 cited
Benchmarking density functional approximations in nonadiabatic dynamics: trans-cis isomerization in retinal model
2025Open Access
CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation
2025Open Access
Fast and Reliable Evaluation of Intermolecular Interactions with Second-Order Møller–Plesset Perturbation Theory and Small Basis Set
The Journal of Physical Chemistry A·2025Open Access
CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation
2025Open Access
Synergistic Double‐Layer Mechanochromic Polymers for Enhanced Strain Sensing and Emission Control
Macromolecular Chemistry and Physics·2025Open Access
First-Principles Modeling of the Electronic and Optical Properties of Biogenic Crystals: The Case of Anhydrous Guanine
The Journal of Physical Chemistry C·2025
Synergistic Double‐Layer Mechanochromic Polymers for Enhanced Strain Sensing and Emission Control
Macromolecular Chemistry and Physics·2025· 1 cited
Adaptable Range-Separated Hybrids for the Description of Excited States: Tuning the Range Separation Parameter on Effective Charge Transfer Distance
Journal of Chemical Theory and Computation·2025· 8 citedOpen Access
Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning
Journal of Chemical Theory and Computation·2025· 5 cited
Improving Safety with Molecular-Scale Computational Approaches for Energetic and Reactive Materials
Challenges and advances in computational chemistry and physics·2025· 2 cited
Chapitre 2 : L’intelligence artificielle comme moteur dans la recherche en chimie
2024
Improving the reliability of, and confidence in, DFT functional benchmarking through active learning
2024Open Access
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties
Journal of Molecular Modeling·2024Open Access
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Frequent Co-authors

Denis Jacquemin(20), Ilaria Ciofini(15), Vincenzo Barone(14), Éric A. Perpète(8), Tangui Le Bahers(6), Benedetta Mennucci(6), Ciro A. Guido(4), Éric Brémond(4), Gustavo E. Scuseria(3), Aurélien Planchat(3), Frédèric Labat(3), Giovanni Scalmani(3), Pietro Cortona(2), Adèle D. Laurent(2), Philippe Baranek(2), Michael J. Frisch(2), Rika Kobayashi(2), Xin Xu(2), J. C. Sancho-Garcı́a(2), Á. J. Pérez‐Jiménez(2)