Zobrazeno 1 - 10
of 65
pro vyhledávání: '"Éric Brémond"'
Autor:
Johannes Zirzlmeier, Stephen Schrettl, Jan C. Brauer, Emmanuel Contal, Laurent Vannay, Éric Brémond, Eike Jahnke, Dirk M. Guldi, Clémence Corminboeuf, Rik R. Tykwinski, Holger Frauenrath
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
Carbyne, a linear sp-hybridized carbon allotrope, is synthetically inaccessible and its properties are extrapolated from those of defined oligomers. Here the authors analyze weak optical bands in two series of oligoynes and reassess the optical and f
Externí odkaz:
https://doaj.org/article/de86edb6f5f74133bb3ca3f41e2f22e4
Autor:
Challenger Mishra, Niklas von Wolff, Abhinav Tripathi, Claire N. Brodie, Neil D. Lawrence, Aditya Ravuri, Éric Brémond, Annika Preiss, Amit Kumar
Publikováno v:
Digital Discovery.
AK thanks the Leverhulme Trust for an early career fellowship (ECF-2019-161). AK and CNB thank the UKRI Future Leaders Fellowship (MR/W007460/1). NVW and EB thank the IdEx Université de Paris (ANR-18-IDEX-0001) for funding. CM is supported by a Fell
Autor:
Éric Brémond, Vincent Tognetti, Henry Chermette, Juan Carlos Sancho-García, Laurent Joubert, Carlo Adamo
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Universidad de Alicante (UA)
We investigate the relationships between electron-density and electronic-energy errors produced by modern exchange-correlation density-functional approximations belonging to all of the rungs of Perdew’s ladder. To this aim, a panel of relevant (sem
Modeling the emergence of the plasmon resonance in noble metal nanoclusters is still a challenge to tackle for theoretical chemistry. The systems are indeed too small to neglect quantum-size effects but too large to be easily assessed with quantum me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4db2e9e47a4aebd0153ffca3f3be1e0a
https://doi.org/10.26434/chemrxiv-2022-n0tnc
https://doi.org/10.26434/chemrxiv-2022-n0tnc
Publikováno v:
Journal of Organic Chemistry
Journal of Organic Chemistry, American Chemical Society, 2021, 86 (8), pp.5538-5545. ⟨10.1021/acs.joc.1c00058⟩
Journal of Organic Chemistry, American Chemical Society, 2021, 86 (8), pp.5538-5545. ⟨10.1021/acs.joc.1c00058⟩
The so-called protobranching phenomenon, that is the greater stability of branched alkanes with respect to their linear isomers, represents an interesting challenge for approaches based on density functional theory (DFT), since it requires a balanced
Autor:
Carlo Adamo, Michael J. Frisch, Giovanni Scalmani, Alistar Ottochian, Ángel J. Pérez-Jiménez, Ilaria Ciofini, Juan Carlos Sancho-García, Éric Brémond
Publikováno v:
Journal of Computational Chemistry
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the paren
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.0c00059⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.0c00059⟩
International audience; The way different density functional approximations (DFAs) are able to predict, in open-shell systems, spin density, that is the difference between the densities of electrons with spin α and those of spin β, is investigated.
By coupling an enhanced sampling algorithm with an orbital-localized variant of Car-Parrinello molecular dynamics, the so-called atomic centered density matrix propagation model, we reconstruct the free energy profiles along reaction pathways using d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa287b4df791c2eb303b7e6dbc34c30c
https://hdl.handle.net/11588/915598
https://hdl.handle.net/11588/915598
Autor:
Sawsen Cherraben, Magdaléna Hromadová, Gildas Bertho, Lubomír Pospíšil, Jérémy Forté, Philippe P. Lainé, Éric Brémond, Alexis Gosset, Štěpánka Nováková Lachmanová, Henri-Pierre Jacquot de Rouville, Christian Perruchot
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 27(71)
The synergistic functioning of redox-active components that emerges from prototypical 2,2'-di(N-methylpyrid-4-ylium)-1,1'-biphenyl is described. Interestingly, even if a trans conformation of the native assembly is expected, due to electrostatic repu
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
The Journal of Physical Chemistry A
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2019, ⟨10.1021/acs.jpca.9b06536⟩
Universidad de Alicante (UA)
The Journal of Physical Chemistry A
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2019, ⟨10.1021/acs.jpca.9b06536⟩
A computational protocol making use of double hybrid functionals in conjunction with a recently developed basis set tailored to reproduce noncovalent interactions (hereafter named DH-SVPD) is here applied and tested for the evaluation of the properti