Works matching AU Brémond, Éric

Results: 22

On the Supra‐LUMO Interaction: Case Study of a Sudden Change of Electronic Structure as a Functional Emergence.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 71, p. 17889, doi. 10.1002/chem.202103136

By:

Gosset, Alexis;
Lachmanová, Štěpánka Nováková;
Cherraben, Sawsen;
Bertho, Gildas;
Forté, Jérémy;
Perruchot, Christian;
de Rouville, Henri‐Pierre Jacquot;
Pospíšil, Lubomír;
Hromadová, Magdaléna;
Brémond, Éric;
Lainé, Philippe P.

Publication type:

Article

The Structronic Concept: Harnessing Carbon─Carbon Chemical Bonding for Electron Storage and Related Applications.

Published in:

ChemElectroChem, 2025, v. 12, n. 12, p. 1, doi. 10.1002/celc.202500037

By:

Brémond, Éric;
Hromadová, Magdaléna;
Lainé, Philippe P.

Publication type:

Article

Predicting redox potentials by graph‐based machine learning methods.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 28, p. 2383, doi. 10.1002/jcc.27380

By:

Jia, Linlin;
Brémond, Éric;
Zaida, Larissa;
Gaüzère, Benoit;
Tognetti, Vincent;
Joubert, Laurent

Publication type:

Article

Preface of Carlo Adamo's virtual special issue.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 25, p. 2110, doi. 10.1002/jcc.27462

By:

Brémond, Éric;
Ciofini, Ilaria;
Labat, Frédéric;
Tognetti, Vincent

Publication type:

Article

Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.

Published in:

ChemPhysChem, 2016, v. 17, n. 10, p. 1530, doi. 10.1002/cphc.201500908

By:

Savarese, Marika;
Brémond, Éric;
Adamo, Carlo;
Rega, Nadia;
Ciofini, Ilaria

Publication type:

Article

Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes.

Published in:

ChemPhysChem, 2015, v. 16, n. 18, p. 3966, doi. 10.1002/cphc.201500589

By:

Savarese, Marika;
Brémond, Éric;
Antonov, Liudmil;
Ciofini, Ilaria;
Adamo, Carlo

Publication type:

Article

Gradient-regulated connection-based correction for the PBE exchange: the PBEtrans model.

Published in:

Molecular Physics, 2016, v. 114, n. 7/8, p. 1059, doi. 10.1080/00268976.2015.1132788

By:

Brémond, Éric;
Ciofini, Ilaria;
Adamo, Carlo

Publication type:

Article

Simulations of UV–visible spectra for analytical applications: phenothiazines as a case study.

Published in:

Molecular Simulation, 2014, v. 40, n. 1-3, p. 169, doi. 10.1080/08927022.2013.840897

By:

Brémond, Éric;
Ciofini, Ilaria;
Labat, Frédéric;
Ricci, Gino;
Adamo, Carlo

Publication type:

Article

Inside Cover: Are Redox‐Active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent? (Angew. Chem. Int. Ed. 31/2024).

Published in:

Angewandte Chemie International Edition, 2024, v. 63, n. 31, p. 1, doi. 10.1002/anie.202411836

By:

Vaněčková, Eva;
Dahmane, Mustapha;
Forté, Jérémy;
Cherraben, Sawsen;
Pham, Xuan‐Qui;
Sokolová, Romana;
Brémond, Éric;
Hromadová, Magdaléna;
Lainé, Philippe P.

Publication type:

Article

Are Redox‐Active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent?

Published in:

Angewandte Chemie International Edition, 2024, v. 63, n. 31, p. 1, doi. 10.1002/anie.202406299

By:

Vaněčková, Eva;
Dahmane, Mustapha;
Forté, Jérémy;
Cherraben, Sawsen;
Pham, Xuan‐Qui;
Sokolová, Romana;
Brémond, Éric;
Hromadová, Magdaléna;
Lainé, Philippe P.

Publication type:

Article

Innentitelbild: Are Redox‐Active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent? (Angew. Chem. 31/2024).

Published in:

Angewandte Chemie, 2024, v. 136, n. 31, p. 1, doi. 10.1002/ange.202411836

By:

Vaněčková, Eva;
Dahmane, Mustapha;
Forté, Jérémy;
Cherraben, Sawsen;
Pham, Xuan‐Qui;
Sokolová, Romana;
Brémond, Éric;
Hromadová, Magdaléna;
Lainé, Philippe P.

Publication type:

Article

Are Redox‐Active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent?

Published in:

Angewandte Chemie, 2024, v. 136, n. 31, p. 1, doi. 10.1002/ange.202406299

By:

Vaněčková, Eva;
Dahmane, Mustapha;
Forté, Jérémy;
Cherraben, Sawsen;
Pham, Xuan‐Qui;
Sokolová, Romana;
Brémond, Éric;
Hromadová, Magdaléna;
Lainé, Philippe P.

Publication type:

Article

Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 13, p. 1, doi. 10.1002/qua.26233

By:

Tirri, Bernardino;
Ciofini, Ilaria;
Sancho‐García, Juan C.;
Adamo, Carlo;
Brémond, Éric

Publication type:

Article

Does the gradient‐regulated connection improve the description of correlated metal bond properties?

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 6, p. N.PAG, doi. 10.1002/qua.25831

By:

Mostafa, Rola;
Brémond, Éric;
Adamo, Carlo;
Ciofini, Ilaria;
Morell, Christophe;
Chermette, Henry

Publication type:

Article

Cover Image.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 14, p. 1, doi. 10.1002/jcc.26543

By:

Brémond, Éric;
Ottochian, Alistar;
Pérez‐Jiménez, Ángel José;
Ciofini, Ilaria;
Scalmani, Giovanni;
Frisch, Michael J.;
Sancho‐García, Juan Carlos;
Adamo, Carlo

Publication type:

Article

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 14, p. 970, doi. 10.1002/jcc.26517

By:

Brémond, Éric;
Ottochian, Alistar;
Pérez‐Jiménez, Ángel José;
Ciofini, Ilaria;
Scalmani, Giovanni;
Frisch, Michael J.;
Sancho‐García, Juan Carlos;
Adamo, Carlo

Publication type:

Article

Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 17, p. 1509, doi. 10.1002/jcc.24788

By:

Sancho‐García, Juan Carlos;
Pérez‐Jiménez, Ángel José;
Savarese, Marika;
Brémond, Éric;
Adamo, Carlo

Publication type:

Article

Optical gap and fundamental gap of oligoynes and carbyne.

Published in:

Nature Communications, 2020, v. 11, n. 1, p. N.PAG, doi. 10.1038/s41467-020-18496-4

By:

Zirzlmeier, Johannes;
Schrettl, Stephen;
Brauer, Jan C.;
Contal, Emmanuel;
Vannay, Laurent;
Brémond, Éric;
Jahnke, Eike;
Guldi, Dirk M.;
Corminboeuf, Clémence;
Tykwinski, Rik R.;
Frauenrath, Holger

Publication type:

Article

Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1810-3

By:

Savarese, Marika;
Brémond, Éric;
Adamo, Carlo

Publication type:

Article

Assessing the performances of some recently proposed density functionals for the description of organometallic structures.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1401-5

By:

Brémond, Éric;
Kalhor, Mahboubeh Poor;
Bousquet, Diane;
Mignon, Pierre;
Ciofini, Ilaria;
Adamo, Carlo;
Cortona, Pietro;
Chermette, Henry

Publication type:

Article

Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1184-0

By:

Brémond, Éric;
Pilard, Diane;
Ciofini, Ilaria;
Chermette, Henry;
Adamo, Carlo;
Cortona, Pietro

Publication type:

Article

Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2542, doi. 10.1002/qua.22215

By:

Popelier, Paul L. A.;
Brémond, Éric A. G.

Publication type:

Article