In-silico Models for the Design of Mechanochromic Functionalized Polymers

Project Information

MaMa

Grant agreement ID: 101097351

DOI

10.3030/101097351

EC signature date 7 July 2023

Start date 1 October 2023

End date 30 September 2028

Funded under

• European Research Council (ERC)

Total cost

€ 2 493 750,00

EU contribution

€ 2 493 750,00

Coordinated by

ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS
France

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (18)

Singlet–Triplet Gap in Covalently and Weakly Bound Carbenes: Studying the Dependence on the Exchange–Correlation Functional

Author(s): Pablo Maiz-Pastor, Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan Carlos Sancho-García
Published in: ACS Omega, Issue 10, 2025, ISSN 2470-1343
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACSOMEGA.5C07611

Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning

Author(s): Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.4C01729

Study of Sterically Crowded Alkanes: Assessment of Non‐Empirical Density Functionals Including Double‐Hybrid (Cost‐Effective) Methods

Author(s): P. Maiz‐Pastor, E. Brémond, A. J. Pérez‐Jiménez, C. Adamo, J. C. Sancho‐García
Published in: ChemPhysChem, Issue 25, 2025, ISSN 1439-4235
Publisher: Wiley
DOI: 10.1002/CPHC.202400466

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

Author(s): Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G. Janesko, Donald G. Truhlar, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo
Published in: Journal of the American Chemical Society, Issue 146, 2024, ISSN 0002-7863
Publisher: American Chemical Society (ACS)
DOI: 10.1021/JACS.3C12713

Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set

Author(s): Hanwei Li, Lorenzo Briccolani-Bandini, Bernardino Tirri, Gianni Cardini, Eric Brémond, Juan Carlos Sancho-García, Carlo Adamo
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, ISSN 1089-5639
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JPCA.4C03007

Emission Using <i>Adaptable</i> Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test Case

Author(s): Tianhong Yan, Carlo Adamo, Ilaria Ciofini
Published in: Journal of Computational Chemistry, Issue 46, 2025, ISSN 0192-8651
Publisher: Wiley
DOI: 10.1002/JCC.70275

Mechanochromic Polyolefin Elastomers

Author(s): Cosimo Micheletti, Luca Soldati, Christoph Weder, Andrea Pucci, Jess M. Clough
Published in: ACS Applied Polymer Materials, Issue 6, 2024, ISSN 2637-6105
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACSAPM.4C00842

First-Principles Modeling of the Electronic and Optical Properties of Biogenic Crystals: The Case of Anhydrous Guanine

Author(s): Parfaite Senou, Carlo Adamo, Frédéric Labat
Published in: The Journal of Physical Chemistry C, Issue 129, 2025, ISSN 1932-7447
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JPCC.5C01070

Accuracy and Scaling Factors of Non‐Empirical Double‐Hybrid Density Functionals for Harmonic and Fundamental Frequencies (And ZPVE)

Author(s): B. Miguel, E. Brémond, A. J. Pérez‐Jiménez, C. Adamo, J. C. Sancho‐García
Published in: Journal of Computational Chemistry, Issue 47, 2026, ISSN 0192-8651
Publisher: Wiley
DOI: 10.1002/JCC.70300

Benchmarking Density Functional Approximations in Nonadiabatic Dynamics: <i>Trans</i>–<i>Cis</i> Isomerization in Retinal Model

Author(s): Lea M. Ibele, Carlo Adamo, Davide Avagliano
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.5C01200

CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation

Author(s): Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.5C00925

Contemporary DFT: learning from traditional and recent trends for the development and assessment of accurate exchange-correlation functionals

Author(s): Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan-Carlos Sancho-Garcia
Published in: Physical Chemistry Chemical Physics, 2025, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/D5CP03373J

Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem

Author(s): Hanwei Li, Eric Brémond, Juan Carlos Sancho-García, Ángel José Pérez-Jiménez, Giovanni Scalmani, Michael J. Frisch, Carlo Adamo
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/D3CP06141H

Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties

Author(s): Qinfan Wang, Alistar Ottochian, Michele Turelli, Andrea Pucci, Ilaria Ciofini, Carlo Adamo
Published in: Journal of Molecular Modeling, Issue 30, 2024, ISSN 1610-2940
Publisher: Springer Science and Business Media LLC
DOI: 10.1007/S00894-024-06174-X

Synergistic Double‐Layer Mechanochromic Polymers for Enhanced Strain Sensing and Emission Control

Author(s): Luca Soldati, Cosimo Micheletti, Carlo Adamo, Andrea Pucci, Marco Carlotti
Published in: Macromolecular Chemistry and Physics, Issue 226, 2025, ISSN 1022-1352
Publisher: Wiley
DOI: 10.1002/MACP.202570024

Optimal-tuning of range-separated density functionals to describe the optical and photophysical properties of rhodamine B dimers

Author(s): Giacomo Fanciullo, Carlo Adamo, Ivan Rivalta, Ilaria Ciofini
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/D4CP02147A

Adaptable Range-Separated Hybrids for the Description of Excited States: Tuning the Range Separation Parameter on Effective Charge Transfer Distance

Author(s): Tianhong Yan, Alessandro Bonardi, Carlo Adamo, Ilaria Ciofini
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.4C01617

Fast and Reliable Evaluation of Intermolecular Interactions with Second-Order Møller–Plesset Perturbation Theory and Small Basis Set

Author(s): Lorenzo Briccolani-Bandini, Eric Brémond, Marco Pagliai, Juan Carlos Sancho-García, Gianni Cardini, Carlo Adamo
Published in: The Journal of Physical Chemistry A, Issue 129, 2025, ISSN 1089-5639
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JPCA.5C02388