Zobrazeno 1 - 10 of 13 pro vyhledávání: '"Aymeric Blondel"'
1
A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4
Autor: Pierre-François Loos, Filippo Lipparini, Devin A. Matthews, Aymeric Blondel, Denis Jacquemin
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (7), pp.4418-4427. ⟨10.1021/acs.jctc.2c00416⟩
In the framework of the computational determination of highly-accurate vertical excitation energies in small organic compounds, we explore the possibilities offered by the equation-of-motion formalism relying on the approximate fourth-order coupled-c
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3240e65724eb5e15fd23ff40ae4841e
http://arxiv.org/abs/2204.11658
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2
A mountaineering strategy to excited states: highly-accurate oscillator strengths and dipole moments of small molecules
Autor: Amara Chrayteh, Denis Jacquemin, Aymeric Blondel, Pierre-François Loos
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (1), pp.416-438. ⟨10.1021/acs.jctc.0c01111⟩
Journal of Chemical Theory and Computation, 2021, 17 (1), pp.416-438. ⟨10.1021/acs.jctc.0c01111⟩
This work presents a series of highly-accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, as well as extensive comparisons with experimental values. I
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ad7b2ecebac29c481807fb85c7e1ab5
https://hal.archives-ouvertes.fr/hal-03018539
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3
Benchmark of Bethe-Salpeter for Triplet Excited-States
Autor: Ivan Duchemin, Xavier Blase, Denis Jacquemin, Aymeric Blondel
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2017, 13 (2), pp.767-783. ⟨10.1021/acs.jctc.6b01169⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (2), pp.767-783. ⟨10.1021/acs.jctc.6b01169⟩
International audience; We have evaluated the accuracy of the Bethe-Salpeter singlet–triplet transition energies as well as singlet–triplet and triplet–triplet splittings for 20 organic molecules, using as reference the CC3 values determined by
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f4e8fa51e49de86c872520b790e0519e
https://doi.org/10.1021/acs.jctc.6b01169
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4
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
Autor: Yann Garniron, Michel Caffarel, Anthony Scemama, Pierre-François Loos, Denis Jacquemin, Aymeric Blondel
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (8), pp.4360-4379. ⟨10.1021/acs.jctc.8b00406⟩
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants) for 18 smal
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5adce0270768e94e7a0bad7665fb881f
https://pubmed.ncbi.nlm.nih.gov/29966098
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5
Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
Autor: Aymeric Blondel, Denis Jacquemin, Benedetta Mennucci, Siwar Chibani, Adèle D. Laurent
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (5), pp.1848-1851. ⟨10.1021/ct5001507⟩
International audience; The theoretical determination of excited-state structures remains an active field of research, as these data are hardly accessible by experimental approaches. In this contribution, we investigate excited-state geometries obtai
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6bc3f0ce92411108e1b3448cddbd4500
https://doi.org/10.1021/ct5001507
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6
Assessment of the Accuracy of the Bethe–Salpeter (BSE/ GW ) Oscillator Strengths
Autor: Aymeric Blondel, Xavier Blase, Denis Jacquemin, Ivan Duchemin
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (8), pp.3969-3981. ⟨10.1021/acs.jctc.6b00419⟩
Journal of Chemical Theory and Computation, 2016, 12 (8), pp.3969-3981. ⟨10.1021/acs.jctc.6b00419⟩
Aiming to assess the accuracy of the oscillator strengths determined at the BSE/GW level, we performed benchmark calculations using three complementary sets of molecules. In the first, we considered ∼80 states in Thiel's set of compounds and compar
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca0a7009d5881b2a1f52c819a9bd33ba
https://hal.archives-ouvertes.fr/hal-01633513
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7
Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes
Autor: Denis Jacquemin, Adèle D. Laurent, Aymeric Blondel
Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2015, 134 (6), ⟨10.1007/s00214-015-1676-9⟩
International audience; Aiming to pinpoint an atomic basis set providing accurate transition energies at a minimal computational cost, we investigate the evolution with basis set size of the energy of low-lying excited states in nine representative c
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96a2169ef6ae9dbc6dd805b7237250ba
https://doi.org/10.1007/s00214-015-1676-9
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8
Akademický článek
How to actively learn chemical reaction yields in real-time using stopping criteria.
Autor: Delmas, Vincent, Jacquemin, Denis, Blondel, Aymeric, Vacher, Morgane, Laurent, Adèle D.
Publikováno v: Reaction Chemistry & Engineering; May2024, Vol. 9 Issue 5, p1206-1215, 10p
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9
Akademický článek
Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes.
Autor: Laurent, Adèle D.1 (AUTHOR), Blondel, Aymeric1 (AUTHOR), Jacquemin, Denis1,2 (AUTHOR) Denis.Jacquemin@univ-nantes.fr
Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jun2015, Vol. 134 Issue 6, p1-11. 11p.
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