Chermette H - Search Results

1

Nine questions on energy decomposition analysis.

Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, Misquitta AJ, Mo Y, Pilmé J, Popelier PLA, Rahm M, Ramos-Cordoba E, Salvador P, Schwarz WHE, Shahbazian S, Silvi B, Solà M, Szalewicz K, Tognetti V, Weinhold F, Zins ÉL. Andrés J, et al. Among authors: chermette h. J Comput Chem. 2019 Oct 5;40(26):2248-2283. doi: 10.1002/jcc.26003. Epub 2019 Jun 28. J Comput Chem. 2019. PMID: 31251411

2

Application of the electron density force to chemical reactivity.

Morell C, Ayers PW, Grand A, Chermette H. Morell C, et al. Among authors: chermette h. Phys Chem Chem Phys. 2011 May 28;13(20):9601-8. doi: 10.1039/c0cp02083d. Epub 2011 Apr 18. Phys Chem Chem Phys. 2011. PMID: 21503299

3

Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

Morell C, Labet V, Ayers PW, Genovese L, Grand A, Chermette H. Morell C, et al. Among authors: chermette h. J Phys Chem A. 2011 Jul 14;115(27):8032-40. doi: 10.1021/jp202839u. Epub 2011 Jun 21. J Phys Chem A. 2011. PMID: 21634438

4

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails.

Tognetti V, Morell C, Ayers PW, Joubert L, Chermette H. Tognetti V, et al. Among authors: chermette h. Phys Chem Chem Phys. 2013 Sep 14;15(34):14465-75. doi: 10.1039/c3cp51169c. Epub 2013 Jul 29. Phys Chem Chem Phys. 2013. PMID: 23892788

5

Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential.

Morell C, Labet V, Grand A, Ayers PW, De Proft F, Geerlings P, Chermette H. Morell C, et al. Among authors: chermette h. J Chem Theory Comput. 2009 Sep 8;5(9):2274-83. doi: 10.1021/ct900248a. J Chem Theory Comput. 2009. PMID: 26616614

6

Towards the first theoretical scale of the trans effect in octahedral complexes.

Guégan F, Tognetti V, Joubert L, Chermette H, Luneau D, Morell C. Guégan F, et al. Among authors: chermette h. Phys Chem Chem Phys. 2016 Jan 14;18(2):982-90. doi: 10.1039/c5cp04982b. Phys Chem Chem Phys. 2016. PMID: 26662022

7

Understanding Chemical Selectivity through Well Selected Excited States.

Guégan F, Pigeon T, De Proft F, Tognetti V, Joubert L, Chermette H, Ayers PW, Luneau D, Morell C. Guégan F, et al. Among authors: chermette h. J Phys Chem A. 2020 Jan 30;124(4):633-641. doi: 10.1021/acs.jpca.9b09978. Epub 2020 Jan 21. J Phys Chem A. 2020. PMID: 31880457

8

A statistical thermodynamics view of electron density polarisation: application to chemical selectivity.

Guégan F, Tognetti V, Martínez-Araya JI, Chermette H, Merzoud L, Toro-Labbé A, Morell C. Guégan F, et al. Among authors: chermette h. Phys Chem Chem Phys. 2020 Oct 28;22(41):23553-23562. doi: 10.1039/d0cp03228j. Phys Chem Chem Phys. 2020. PMID: 33073279

9

Understanding the intermolecular Diels-Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints.

Merzoud L, Guégan F, Chermette H, Morell C. Merzoud L, et al. Among authors: chermette h. J Comput Chem. 2021 Jul 15;42(19):1364-1372. doi: 10.1002/jcc.26548. Epub 2021 May 30. J Comput Chem. 2021. PMID: 34056727

10

Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon-Halogen Bonds.

Menant S, Guégan F, Tognetti V, Merzoud L, Joubert L, Chermette H, Morell C. Menant S, et al. Among authors: chermette h. Molecules. 2021 Oct 14;26(20):6218. doi: 10.3390/molecules26206218. Molecules. 2021. PMID: 34684795 Free PMC article.

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