Brémond É - Search Results

1

Study of Sterically Crowded Alkanes: Assessment of Non-Empirical Density Functionals Including Double-Hybrid (Cost-Effective) Methods.

Maiz-Pastor P, Brémond E, Pérez-Jiménez AJ, Adamo C, Sancho-García JC. Maiz-Pastor P, et al. Among authors: bremond e. Chemphyschem. 2024 Dec 16;25(24):e202400466. doi: 10.1002/cphc.202400466. Epub 2024 Nov 5. Chemphyschem. 2024. PMID: 39257369 Free PMC article.

2

Boosting the Modeling of Infrared and Raman Spectra of Bulk Phase Chromophores with Machine Learning.

Kebabsa A, Maurel F, Brémond É. Kebabsa A, et al. Among authors: bremond e. J Chem Theory Comput. 2024 Aug 15. doi: 10.1021/acs.jctc.4c00630. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39145741

3

Comment on "Dispersion-corrected r2SCAN based double-hybrid functionals" [J. Chem. Phys. 159, 224103 (2023)].

Brémond É, José Pérez-Jiménez Á, Sancho-García JC, Adamo C. Brémond É, et al. J Chem Phys. 2024 Aug 7;161(5):057101. doi: 10.1063/5.0217811. J Chem Phys. 2024. PMID: 39092952 No abstract available.

4

Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set.

Li H, Briccolani-Bandini L, Tirri B, Cardini G, Brémond E, Sancho-García JC, Adamo C. Li H, et al. Among authors: bremond e. J Phys Chem A. 2024 Aug 8;128(31):6581-6592. doi: 10.1021/acs.jpca.4c03007. Epub 2024 Jul 27. J Phys Chem A. 2024. PMID: 39067011

5

Preface of Carlo Adamo's virtual special issue.

Brémond É, Ciofini I, Labat F, Tognetti V. Brémond É, et al. J Comput Chem. 2024 Sep 30;45(25):2110-2111. doi: 10.1002/jcc.27462. Epub 2024 Jul 9. J Comput Chem. 2024. PMID: 38979958 No abstract available.

6

Predicting redox potentials by graph-based machine learning methods.

Jia L, Brémond É, Zaida L, Gaüzère B, Tognetti V, Joubert L. Jia L, et al. Among authors: bremond e. J Comput Chem. 2024 Oct 30;45(28):2383-2396. doi: 10.1002/jcc.27380. Epub 2024 Jun 24. J Comput Chem. 2024. PMID: 38923574 Free article.

7

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

Vaněčková E, Dahmane M, Forté J, Cherraben S, Pham XQ, Sokolová R, Brémond É, Hromadová M, Lainé PP. Vaněčková E, et al. Among authors: bremond e. Angew Chem Int Ed Engl. 2024 Jul 29;63(31):e202406299. doi: 10.1002/anie.202406299. Epub 2024 Jun 30. Angew Chem Int Ed Engl. 2024. PMID: 38772710

8

Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem.

Li H, Brémond E, Sancho-García JC, Pérez-Jiménez ÁJ, Scalmani G, Frisch MJ, Adamo C. Li H, et al. Among authors: bremond e. Phys Chem Chem Phys. 2024 Mar 6;26(10):8094-8105. doi: 10.1039/d3cp06141h. Phys Chem Chem Phys. 2024. PMID: 38384253

9

SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional.

Brémond É, Pérez-Jiménez ÁJ, Sancho-García JC, Adamo C. Brémond É, et al. J Chem Phys. 2023 Dec 21;159(23):234104. doi: 10.1063/5.0174048. J Chem Phys. 2023. PMID: 38099547

10

Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets.

Brémond E, Rodríguez-Mayorga M, Pérez-Jiménez AJ, Adamo C, Sancho-García JC. Brémond E, et al. J Chem Phys. 2023 Oct 14;159(14):141101. doi: 10.1063/5.0157259. J Chem Phys. 2023. PMID: 37811824

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