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Chemistry
France
2025

D-Index & Metrics

Chemistry

D-Index
95
Citations
59843
World Ranking
1589
National Ranking
27

Research.com Recognitions

  • 2025 - Research.com Chemistry in France Leader Award
  • 2022 - Research.com Chemistry in France Leader Award

Overview

Carlo Adamo is affiliated with the Institut Universitaire de France in France. Their research spans across multiple fields including Chemistry, Materials Science, and Physics and Astronomy, with a substantial body of work contributing to atomic and molecular physics, materials chemistry, and theoretical chemistry.

Their scientific investigations focus on key topics such as advanced chemical physics studies, photochemistry and electron transfer studies, spectroscopy and quantum chemical studies, luminescence and fluorescent materials, organic light-emitting diodes research, machine learning in materials science, and molecular junctions and nanostructures.

Adamo's publication record includes notable papers such as:

  • "DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science," 2022, Physical Chemistry Chemical Physics
  • "Violation of Hund's rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods," 2021, The Journal of Chemical Physics
  • "Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states," 2020, Journal of Computational Chemistry
  • "General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules," 2020, Journal of Chemical Theory and Computation
  • "Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals," 2021, Journal of Computational Chemistry

Frequent coauthors associated with Adamo's work include Ilaria Ciofini, Éric Brémond, J. C. Sancho-García, Á. J. Pérez-Jiménez, and Michele Turelli. These collaborations reflect ongoing partnerships within their research areas.

Adamo's research output is published predominantly in several key scientific venues:

  • Physical Chemistry Chemical Physics
  • Journal of Chemical Theory and Computation
  • The Journal of Chemical Physics
  • Journal of Computational Chemistry
  • The Journal of Physical Chemistry A

Their work contributes both experimental and theoretical insights into quantum chemistry and materials science, with a significant emphasis on density functional theory (DFT), time-dependent DFT, and double-hybrid density functionals in the study of molecular excited states and charge transfer phenomena.

Best Publications

  • Toward reliable density functional methods without adjustable parameters: The PBE0 model

    Carlo Adamo;Vincenzo Barone

  • Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models

    Carlo Adamo;Vincenzo Barone

  • The calculations of excited-state properties with Time-Dependent Density Functional Theory

    Carlo Adamo;Carlo Adamo;Denis Jacquemin;Denis Jacquemin

  • Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.

    Denis Jacquemin;Valérie Wathelet;Eric A. Perpète;Carlo Adamo

  • A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

    Tangui Le Bahers;Carlo Adamo;Ilaria Ciofini

  • TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids

    Denis Jacquemin;Eric A. Perpète;Gustavo E. Scuseria;Ilaria Ciofini

  • Toward reliable adiabatic connection models free from adjustable parameters

    C Adamo;Vincenzo Barone

  • Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model

    Carlo Adamo;Gustavo E. Scuseria;Vincenzo Barone

  • Accurate simulation of optical properties in dyes.

    Denis Jacquemin;Eric A. Perpète;Ilaria Ciofini;Carlo Adamo

  • TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes

    Denis Jacquemin;Aurélien Planchat;Carlo Adamo;Carlo Adamo;Benedetta Mennucci

  • On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

    Denis Jacquemin;Eric A. Perpète;Ilaria Ciofini;Carlo Adamo

  • Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionals

    Frédéric Labat;Philippe Baranek;Christophe Domain;Christian Minot

  • On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor.

    Ciro A. Guido;Pietro Cortona;Benedetta Mennucci;Carlo Adamo;Carlo Adamo

  • Dye chemistry with time-dependent density functional theory

    Adèle D. Laurent;Carlo Adamo;Carlo Adamo;Denis Jacquemin;Denis Jacquemin

  • Mechanism of the palladium-catalyzed homocoupling of arylboronic acids: key involvement of a palladium peroxo complex

    Carlo Adamo;Christian Amatore;Ilaria Ciofini;Anny Jutand

  • Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

    Denis Jacquemin;Benedetta Mennucci;Carlo Adamo

  • TOWARD CHEMICAL ACCURACY IN THE COMPUTATION OF NMR SHIELDINGS : THE PBE0 MODEL

    Carlo Adamo;Vincenzo Barone

  • Assessment of the efficiency of long-range corrected functionals for some properties of large compounds.

    Denis Jacquemin;Eric A. Perpète;Giovanni Scalmani;Michael J. Frisch

  • What is the “best” atomic charge model to describe through-space charge-transfer excitations?

    Denis Jacquemin;Tangui Le Bahers;Carlo Adamo;Carlo Adamo;Ilaria Ciofini

  • Seeking for parameter-free double-hybrid functionals: the PBE0-DH model.

    Eric Brémond;Carlo Adamo

  • Proton transfer in the ground and lowest excited states of malonaldehyde: A comparative density functional and post‐Hartree–Fock study

    Vincenzo Barone;Carlo Adamo

Frequent Co-Authors

Ilaria Ciofini
Ilaria Ciofini Chimie ParisTech
Vincenzo Barone
Vincenzo Barone Scuola Normale Superiore di Pisa
Denis Jacquemin
Denis Jacquemin University of Nantes
Eric A. Perpète
Eric A. Perpète University of Namur
Nino Russo
Nino Russo University of Calabria
Giovanni Scalmani
Giovanni Scalmani Gaussian Inc.
Michael J. Frisch
Michael J. Frisch Gaussian Inc.
Anny Jutand
Anny Jutand École Normale Supérieure
Henry Chermette
Henry Chermette Claude Bernard University Lyon 1
Gustavo E. Scuseria
Gustavo E. Scuseria Rice University

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