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	Pour les 26 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page :	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		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 , et al. Chemistry - A European Journal, 2021, 27 (71), pp.17889-17899. ⟨10.1002/chem.202103136⟩ Article dans une revue hal-03684619v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics Eric Brémond , Marika Savarese , Nadia Rega , Ilaria Ciofini , Carlo Adamo Journal of Chemical Theory and Computation, 2022, 18 (3), pp.1501-1511. ⟨10.1021/acs.jctc.1c01002⟩ Article dans une revue hal-03668915v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study Marika Savarese , Eric Brémond , Ilaria Ciofini , Carlo Adamo Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00059⟩ Article dans une revue hal-02878844v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Optical gap and fundamental gap of oligoynes and carbyne Johannes Zirzlmeier , Stephen Schrettl , Jan Brauer , Emmanuel Contal , Laurent Vannay , et al. Nature Communications, 2020, 11 (1), ⟨10.1038/s41467-020-18496-4⟩ Article dans une revue hal-02962764v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 , et al. Chemistry - A European Journal, 2021, 27 (71), pp.17889-17899. ⟨10.1002/chem.202103136⟩ Article dans une revue hal-03779275v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes T. Le Bahers , Eric Brémond , Ilaria Ciofini , Carlo Adamo Physical Chemistry Chemical Physics, 2014, 16 (28), pp.14435-14444. ⟨10.1039/C3CP55032J⟩ Article dans une revue hal-01121458v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Accuracy of TD-DFT Geometries: A Fresh Look Eric Bremond , Marika Savarese , Carlo Adamo , Denis Jacquemin Journal of Chemical Theory and Computation, 2018, 14 (7), pp.3715-3727. ⟨10.1021/acs.jctc.8b00311⟩ Article dans une revue hal-02140938v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Assessment of the ground spin state of iron(I) complexes : insights from DFT predictive models Lidie Rousseau , Eric Brémond , Guillaume Lefèvre New Journal of Chemistry, In press, 42, pp.7612-7616. ⟨10.1039/C7NJ04816E⟩ Article dans une revue cea-01725248v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Triangulenium dyes: the comprehensive photo-absorption and emission story of a versatile family of chromophores Irina Barsuk , Philippe Lainé , François Maurel , Eric Brémond Physical Chemistry Chemical Physics, 2020, 22 (36), pp.20673-20684. ⟨10.1039/d0cp02990d⟩ Article dans une revue hal-03046858v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 , et al. Journal of Computational Chemistry, 2023, 44 (30), pp.2308-2318. ⟨10.1002/jcc.27198⟩ Article dans une revue hal-04288470v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals Juan Sanz Garcia , Eric Brémond , Marco Campetella , Ilaria Ciofini , Carlo Adamo Journal of Chemical Theory and Computation, 2019, 15 (5), pp.2944-2953. ⟨10.1021/acs.jctc.8b01203⟩ Article dans une revue hal-02236844v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases Eric Brémond , Ilaria Ciofini , Juan Carlos , Carlo Adamo Journal of Physical Chemistry A, 2019, ⟨10.1021/acs.jpca.9b06536⟩ Article dans une revue hal-02878892v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example Denis Jacquemin , Eric Brémond , Ilaria Ciofini , Carlo Adamo Journal of Physical Chemistry Letters, 2012, 3 (4), pp.468-471. ⟨10.1021/jz201552x⟩ Article dans une revue hal-00865291v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Simulation ab initio de spectres UV-visibles Eric Brémond Chimie théorique et/ou physique. Université Pierre et Marie Curie - Paris VI, 2012. Français. ⟨NNT : ⟩ Thèse pastel-00760600v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Assessing the performances of some recently proposed density functionals for the description of organometallic structures Eric Brémond , Mahboubeh Poor Kalhor , Diane Bousquet , Pierre Mignon , Ilaria Ciofini , et al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2013, 132 (12), pp.UNSP 1401. ⟨10.1007/s00214-013-1401-5⟩ Article dans une revue istex hal-00915704v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		In silico assessment of the HPLC–UV response coefficients Eric Brémond , T. Le Bahers , Gino Ricci , Ilaria Ciofini , Carlo Adamo Journal of Theoretical and Computational Chemistry, 2014, 1040-1041, pp.1-5. ⟨10.1016/j.comptc.2014.03.028⟩ Article dans une revue hal-01121461v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH-SVPD method Bernardino Tirri , Ilaria Ciofini , Juan-Carlos Sancho-Garcia , Carlo Adamo , Eric Brémond International Journal of Quantum Chemistry, 2020, 120 (13), pp.e26233. ⟨10.1002/qua.26233⟩ Article dans une revue hal-03002082v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors Carlo Adamo , Marika Savarese , Ciro Achille Guido , Eric Bremond , Ilaria Ciofini Journal of Physical Chemistry A, 2017, 121 (40), pp.7543-7549. ⟨10.1021/acs.jpca.7b07080⟩ Article dans une revue hal-02141213v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Modeling the Photo-Absorption Properties of Noble Metal Nanoclusters: A Challenge for Density-Functional Theory Priscila Seveur , Leïla Boubekeur-Lecaque , François Maurel , Éric Brémond Journal of Physical Chemistry C, 2023, 127 (16), pp.7718-7729. ⟨10.1021/acs.jpcc.2c08658⟩ Article dans une revue hal-04304718v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Predicting ruthenium catalysed hydrogenation of esters using machine learning Challenger Mishra , Niklas von Wolff , Abhinav Tripathi , Claire N Brodie , Neil D Lawrence , et al. Digital Discovery, In press, ⟨10.1039/d3dd00029j⟩ Article dans une revue hal-04112533v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family Eric Brémond , D. Pilard , I. Ciofini , Henry Chermette , C. Adamo , et al. Theoretica Chimica Acta, 2012, 131, pp.1184. ⟨10.1007/S00214-012-1184-0⟩ Article dans une revue istex hal-00762130v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations Eric Brémond , Vincent Tognetti , Henry Chermette , Juan Carlos Sancho-García , Laurent Joubert , et al. Journal of Chemical Theory and Computation, 2022, pp.acs.jctc.1c00981. ⟨10.1021/acs.jctc.1c00981⟩ Article dans une revue hal-03519879v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Rationale for a new class of double-hybrid approximations in density-functional theory Julien Toulouse , Kamal Sharkas , Eric Brémond , Carlo Adamo Journal of Chemical Physics, 2011, 135 (10), pp.101102. ⟨10.1063/1.3640019⟩ Article dans une revue hal-00618140v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes Denis Jacquemin , Eric Bremond , Aurélien Planchat , Ilaria Ciofini , Carlo Adamo Journal of Chemical Theory and Computation, 2011, 7 (6), pp.1882-1892. ⟨10.1021/ct200259k⟩ Article dans une revue hal-02143166v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 , et al. Journal of Computational Chemistry, 2021, 42 (14), pp.970-981. ⟨10.1002/jcc.26517⟩ Article dans une revue hal-03855514v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Does the gradient-regulated connection improve the description of correlated metal bond properties? Rola Mostafa , Eric Brémond , Carlo Adamo , Ilaria Ciofini , Christophe Morell , et al. International Journal of Quantum Chemistry, 2019, pp.e25831. ⟨10.1002/qua.25831⟩ Article dans une revue hal-01937247v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

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

Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics

Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study

Optical gap and fundamental gap of oligoynes and carbyne

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

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

Accuracy of TD-DFT Geometries: A Fresh Look

Assessment of the ground spin state of iron(I) complexes : insights from DFT predictive models

Triangulenium dyes: the comprehensive photo-absorption and emission story of a versatile family of chromophores

Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation

Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases

Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example

Simulation ab initio de spectres UV-visibles

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

In silico assessment of the HPLC–UV response coefficients

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

Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors

Modeling the Photo-Absorption Properties of Noble Metal Nanoclusters: A Challenge for Density-Functional Theory

Predicting ruthenium catalysed hydrogenation of esters using machine learning

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

Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations

Rationale for a new class of double-hybrid approximations in density-functional theory

TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes

Assessing Challenging Intra-and Inter-Molecular Charge-Transfer Excitations Energies with Double-Hybrid Density Functionals

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