In-silico Models for the Design of Mechanochromic Functionalized Polymers

Información del proyecto

MaMa

Identificador del acuerdo de subvención: 101097351

DOI

10.3030/101097351

Fecha de la firma de la CE 7 Julio 2023

Fecha de inicio 1 Octubre 2023

Fecha de finalización 30 Septiembre 2028

Financiado con arreglo a

• European Research Council (ERC)

Coste total

€ 2 493 750,00

Aportación de la UE

€ 2 493 750,00

Coordinado por

ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS
France

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (18)

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

Autores: Pablo Maiz-Pastor, Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan Carlos Sancho-García
Publicado en: ACS Omega, Edición 10, 2025, ISSN 2470-1343
Editor: American Chemical Society (ACS)
DOI: 10.1021/ACSOMEGA.5C07611

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

Autores: Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver
Publicado en: Journal of Chemical Theory and Computation, Edición 21, 2025, ISSN 1549-9618
Editor: 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

Autores: P. Maiz‐Pastor, E. Brémond, A. J. Pérez‐Jiménez, C. Adamo, J. C. Sancho‐García
Publicado en: ChemPhysChem, Edición 25, 2025, ISSN 1439-4235
Editor: Wiley
DOI: 10.1002/CPHC.202400466

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

Autores: Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G. Janesko, Donald G. Truhlar, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo
Publicado en: Journal of the American Chemical Society, Edición 146, 2024, ISSN 0002-7863
Editor: 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

Autores: Hanwei Li, Lorenzo Briccolani-Bandini, Bernardino Tirri, Gianni Cardini, Eric Brémond, Juan Carlos Sancho-García, Carlo Adamo
Publicado en: The Journal of Physical Chemistry A, Edición 128, 2024, ISSN 1089-5639
Editor: 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

Autores: Tianhong Yan, Carlo Adamo, Ilaria Ciofini
Publicado en: Journal of Computational Chemistry, Edición 46, 2025, ISSN 0192-8651
Editor: Wiley
DOI: 10.1002/JCC.70275

Mechanochromic Polyolefin Elastomers

Autores: Cosimo Micheletti, Luca Soldati, Christoph Weder, Andrea Pucci, Jess M. Clough
Publicado en: ACS Applied Polymer Materials, Edición 6, 2024, ISSN 2637-6105
Editor: 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

Autores: Parfaite Senou, Carlo Adamo, Frédéric Labat
Publicado en: The Journal of Physical Chemistry C, Edición 129, 2025, ISSN 1932-7447
Editor: 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)

Autores: B. Miguel, E. Brémond, A. J. Pérez‐Jiménez, C. Adamo, J. C. Sancho‐García
Publicado en: Journal of Computational Chemistry, Edición 47, 2026, ISSN 0192-8651
Editor: Wiley
DOI: 10.1002/JCC.70300

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

Autores: Lea M. Ibele, Carlo Adamo, Davide Avagliano
Publicado en: Journal of Chemical Theory and Computation, Edición 21, 2025, ISSN 1549-9618
Editor: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.5C01200

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

Autores: Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver
Publicado en: Journal of Chemical Theory and Computation, Edición 21, 2025, ISSN 1549-9618
Editor: 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

Autores: Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan-Carlos Sancho-Garcia
Publicado en: Physical Chemistry Chemical Physics, 2025, ISSN 1463-9076
Editor: Royal Society of Chemistry (RSC)
DOI: 10.1039/D5CP03373J

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

Autores: Hanwei Li, Eric Brémond, Juan Carlos Sancho-García, Ángel José Pérez-Jiménez, Giovanni Scalmani, Michael J. Frisch, Carlo Adamo
Publicado en: Physical Chemistry Chemical Physics, Edición 26, 2024, ISSN 1463-9076
Editor: Royal Society of Chemistry (RSC)
DOI: 10.1039/D3CP06141H

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

Autores: Qinfan Wang, Alistar Ottochian, Michele Turelli, Andrea Pucci, Ilaria Ciofini, Carlo Adamo
Publicado en: Journal of Molecular Modeling, Edición 30, 2024, ISSN 1610-2940
Editor: 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

Autores: Luca Soldati, Cosimo Micheletti, Carlo Adamo, Andrea Pucci, Marco Carlotti
Publicado en: Macromolecular Chemistry and Physics, Edición 226, 2025, ISSN 1022-1352
Editor: Wiley
DOI: 10.1002/MACP.202570024

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

Autores: Giacomo Fanciullo, Carlo Adamo, Ivan Rivalta, Ilaria Ciofini
Publicado en: Physical Chemistry Chemical Physics, Edición 26, 2024, ISSN 1463-9076
Editor: 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

Autores: Tianhong Yan, Alessandro Bonardi, Carlo Adamo, Ilaria Ciofini
Publicado en: Journal of Chemical Theory and Computation, Edición 21, 2025, ISSN 1549-9618
Editor: 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

Autores: Lorenzo Briccolani-Bandini, Eric Brémond, Marco Pagliai, Juan Carlos Sancho-García, Gianni Cardini, Carlo Adamo
Publicado en: The Journal of Physical Chemistry A, Edición 129, 2025, ISSN 1089-5639
Editor: American Chemical Society (ACS)
DOI: 10.1021/ACS.JPCA.5C02388