Publications by authors named "Eric Bremond"

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Singlet-Triplet Gap in Covalently and Weakly Bound Carbenes: Studying the Dependence on the Exchange-Correlation Functional.
Pablo Maiz-Pastor, Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan Carlos Sancho-García

ACS Omega· October 2025

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CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation.
Javier E Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver

J Chem Theory Comput· September 2025

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Fast and Reliable Evaluation of Intermolecular Interactions with Second-Order Møller-Plesset Perturbation Theory and Small Basis Set.
Lorenzo Briccolani-Bandini, Eric Brémond, Marco Pagliai, Juan Carlos Sancho-García, Gianni Cardini

J Phys Chem A· June 2025

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Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning.
Javier E Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver

J Chem Theory Comput· February 2025

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Predicting redox potentials by graph-based machine learning methods.
Linlin Jia, Éric Brémond, Larissa Zaida, Benoit Gaüzère, Vincent Tognetti

J Comput Chem· October 2024

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Preface of Carlo Adamo's virtual special issue.
Éric Brémond, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti

J Comput Chem· September 2024

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Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set.
Hanwei Li, Lorenzo Briccolani-Bandini, Bernardino Tirri, Gianni Cardini, Eric Brémond

J Phys Chem A· August 2024

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Comment on "Dispersion-corrected r2SCAN based double-hybrid functionals" [J. Chem. Phys. 159, 224103 (2023)].
Éric Brémond, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo

J Chem Phys· August 2024

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Boosting the Modeling of Infrared and Raman Spectra of Bulk Phase Chromophores with Machine Learning.
Abir Kebabsa, François Maurel, Éric Brémond

J Chem Theory Comput· August 2024

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Are Redox-Active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent?
Eva Vaněčková, Mustapha Dahmane, Jérémy Forté, Sawsen Cherraben, Xuan-Qui Pham

Angew Chem Int Ed Engl· July 2024

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Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem.
Hanwei Li, Eric Brémond, Juan Carlos Sancho-García, Ángel José Pérez-Jiménez, Giovanni Scalmani

Phys Chem Chem Phys· March 2024

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SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional.
Éric Brémond, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo

J Chem Phys· December 2023

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Concerted versus stepwise proton transfer reactions in the [2, 2'-bipyridyl]-3-3'-diol molecule: A static and dynamic ab-initio investigation.
Lorenzo Briccolani-Bandini, Eric Brémond, Marco Pagliai, Gianni Cardini, Ilaria Ciofini

J Comput Chem· November 2023

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DockSurf: A Molecular Modeling Software for the Prediction of Protein/Surface Adhesion.
Florent Barbault, Eric Brémond, Julien Rey, Pierre Tufféry, François Maurel

J Chem Inf Model· August 2023

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Double Hybrids and Noncovalent Interactions: How Far Can We Go?
Eric Brémond, Hanwei Li, Juan Carlos Sancho-García, Carlo Adamo

J Phys Chem A· April 2022

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Tackling an accurate description of molecular reactivity with double-hybrid density functionals.
Éric Brémond, Hanwei Li, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo

J Chem Phys· April 2022

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Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics.
Éric Brémond, Marika Savarese, Nadia Rega, Ilaria Ciofini, Carlo Adamo

J Chem Theory Comput· March 2022

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Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew's Ladder of Density-Functional Approximations.
Éric Brémond, Vincent Tognetti, Henry Chermette, Juan Carlos Sancho-García, Laurent Joubert

J Chem Theory Comput· January 2022

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On the Supra-LUMO Interaction: Case Study of a Sudden Change of Electronic Structure as a Functional Emergence.
Alexis Gosset, Štěpánka Nováková Lachmanová, Sawsen Cherraben, Gildas Bertho, Jérémy Forté

Chemistry· December 2021

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Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons.
Hanwei Li, Eric Brémond, Juan Carlos Sancho-García, Carlo Adamo

RSC Adv· July 2021

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Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals.
Éric Brémond, Alistar Ottochian, Ángel José Pérez-Jiménez, Ilaria Ciofini, Giovanni Scalmani

J Comput Chem· May 2021

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Beyond Chemical Accuracy for Alkane Thermochemistry: The DH Approach.
Hanwei Li, Bernardino Tirri, Eric Brémond, Juan Carlos Sancho-García, Carlo Adamo

J Org Chem· April 2021

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Triangulenium dyes: the comprehensive photo-absorption and emission story of a versatile family of chromophores.
Irina Barsuk, Philippe P Lainé, François Maurel, Éric Brémond

Phys Chem Chem Phys· September 2020

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Optical gap and fundamental gap of oligoynes and carbyne.
Johannes Zirzlmeier, Stephen Schrettl, Jan C Brauer, Emmanuel Contal, Laurent Vannay

Nat Commun· September 2020

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Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter.
Éric Brémond, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo

J Chem Phys· June 2020

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