Výsledky vyhledávání - "Diane Bousquet"

Theoretical approaches for predicting the color of rigid dyes in solution

Autor: Diane Bousquet, Fréderic Baltenneck, Priscilla Riva, Aziz Fadli, Stefania Di Tommaso, Carlo Adamo, Delphine Moulin, Herve David, Jérôme Gomar, Ilaria Ciofini

Publikováno v: Journal of computational chemistry. 38(13)

Aiming at developing an affordable and easily implementable computational protocol for routine prediction of spectral properties of rigid molecular dyes, density functional theory, and time-dependent density functional theory were used in conjunction

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad3557d1f42088d420e318ce54c26082
https://pubmed.ncbi.nlm.nih.gov/28294374

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Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI

Autor: Ryoichi Fukuda, Denis Jacquemin, Carlo Adamo, Masahiro Ehara, Ilaria Ciofini, Diane Bousquet

Publikováno v: Journal of chemical theory and computation. 10(9)

In this work, we investigated the properties of the triplet excited states of heterocyclic compounds including their geometries, electronic properties, and phosphorescence energies by using both the direct symmetry-adapted cluster-configuration inter

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d78e04442c69bbae524db132fb536df3
https://pubmed.ncbi.nlm.nih.gov/26588540

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Non-parametrized functionals with empirical dispersion corrections: A happy match?

Autor: Éric Brémond, Juan Carlos Sancho-García, Diane Bousquet, Carlo Adamo, Ilaria Ciofini

Publikováno v: RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)

The performances of two parametrized functionals (namely B3LYP and B2PYLP) have been compared with those of two non-parametrized functionals (PBE0 and PBE0-DH) on a relatively large benchmark set when three different types of dispersion corrections a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2195993f29966091601071bab6c41dc
http://hdl.handle.net/10045/58089

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

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

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2013, 132 (12), pp.UNSP 1401. ⟨10.1007/s00214-013-1401-5⟩

International audience; The performances of a family of recently developed generalized gradient approximation (GGA) functionals based on the Tognetti-Cortona-Adamo (TCA) family and making use of the gradient-regulated connection (GRAC) approach are h

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::10453116b176bd5561e84a03bcdd92b0
https://hal.archives-ouvertes.fr/hal-00915704

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Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets

Autor: Carlo Adamo, Ilaria Ciofini, Éric Brémond, Diane Bousquet, Juan Carlos Sancho-García

Publikováno v: RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)

The performances of two double hybrids, namely B2PLYP and PBE0-DH, are tested over the large GMNTK30 benchmark and compared with the results obtained with the related global hybrids, B3LYP and PBE0 with the aim of defining if there is still room for

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::affad0cad4bb2437db11bdf11500dc5a
http://hdl.handle.net/10045/40486

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Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study

Autor: Ilaria Ciofini, Diane Bousquet, Phornphimon Maitarad, Carlo Adamo, Denis Jacquemin, Ryoichi Fukuda, Masahiro Ehara

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2013, 9 (5), pp.2368-2379. ⟨10.1021/ct400097b⟩

The structures of low-lying singlet excited states of nine it conjugated heteroaromatic compounds have been investigated by the symmetry adapted cluster configuration interaction (SAC CI) method and the time dependent density functional theory (TDDFT

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12508df4e0ad406132004b4d7cf58888
https://hal.archives-ouvertes.fr/hal-02142465

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A DFT study of magnetic interactions in photoswitchable systems

Autor: Charles Masselin, Ilaria Ciofini, Cyril Peltier, Carlo Adamo, Denis Jacquemin, Diane Bousquet

Publikováno v: Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2012, 542, pp.13-18. ⟨10.1016/j.cplett.2012.05.040⟩

The magnetic coupling of an experimentally well characterized photoswitchable system, a diarylethene functionalized by two nitronyl nitroxides spin carriers, is investigated at Density Functional Theory (DFT) level allowing for a semi-quantitative de

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79dd07807b88b6a82ad2071961327fb7
https://hal.archives-ouvertes.fr/hal-02142688

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