Lebègue S - Search Results

1

Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO₂ and AlPO₄ frameworks.

Fischer M, Kim WJ, Badawi M, Lebègue S. Fischer M, et al. Among authors: lebegue s. J Chem Phys. 2019 Mar 7;150(9):094102. doi: 10.1063/1.5085394. J Chem Phys. 2019. PMID: 30849891

2

Binding and interlayer force in the near-contact region of two graphite slabs: experiment and theory.

Gould T, Liu Z, Liu JZ, Dobson JF, Zheng Q, Lebègue S. Gould T, et al. Among authors: lebegue s. J Chem Phys. 2013 Dec 14;139(22):224704. doi: 10.1063/1.4839615. J Chem Phys. 2013. PMID: 24329079

3

Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations.

Appalakondaiah S, Vaitheeswaran G, Lebègue S. Appalakondaiah S, et al. Among authors: lebegue s. J Chem Phys. 2014 Jan 7;140(1):014105. doi: 10.1063/1.4855056. J Chem Phys. 2014. PMID: 24410219

4

A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite.

Chibani S, Chebbi M, Lebègue S, Bučko T, Badawi M. Chibani S, et al. Among authors: lebegue s. J Chem Phys. 2016 Jun 28;144(24):244705. doi: 10.1063/1.4954659. J Chem Phys. 2016. PMID: 27369531

5

Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction.

Kim WJ, Kim M, Lee EK, Lebègue S, Kim H. Kim WJ, et al. Among authors: lebegue s. J Phys Chem Lett. 2016 Aug 18;7(16):3278-83. doi: 10.1021/acs.jpclett.6b00916. Epub 2016 Aug 9. J Phys Chem Lett. 2016. PMID: 27487413

6

Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study.

Chibani S, Chebbi M, Lebègue S, Cantrel L, Badawi M. Chibani S, et al. Among authors: lebegue s. Phys Chem Chem Phys. 2016 Sep 14;18(36):25574-25581. doi: 10.1039/c6cp05015h. Phys Chem Chem Phys. 2016. PMID: 27722672

7

A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations.

Gould T, Lebègue S, Ángyán JG, Bučko T. Gould T, et al. Among authors: lebegue s. J Chem Theory Comput. 2016 Dec 13;12(12):5920-5930. doi: 10.1021/acs.jctc.6b00925. Epub 2016 Dec 1. J Chem Theory Comput. 2016. PMID: 27951673

8

A first principle study of graphene functionalized with hydroxyl, nitrile, or methyl groups.

Barhoumi M, Rocca D, Said M, Lebègue S. Barhoumi M, et al. Among authors: lebegue s. J Chem Phys. 2017 Jan 28;146(4):044705. doi: 10.1063/1.4974894. J Chem Phys. 2017. PMID: 28147518

9

Performance of Cu^II -, Pb^II -, and Hg^II -Exchanged Mordenite in the Adsorption of I₂ , ICH₃ , H₂ O, CO, ClCH₃ , and Cl₂ : A Density Functional Study.

Chibani S, Medlej I, Lebègue S, Ángyán JG, Cantrel L, Badawi M. Chibani S, et al. Among authors: lebegue s. Chemphyschem. 2017 Jun 20;18(12):1642-1652. doi: 10.1002/cphc.201700104. Epub 2017 May 19. Chemphyschem. 2017. PMID: 28380275

10

Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation.

Dixit A, Claudot J, Lebègue S, Rocca D. Dixit A, et al. Among authors: lebegue s. J Chem Phys. 2017 Jun 7;146(21):211102. doi: 10.1063/1.4985096. J Chem Phys. 2017. PMID: 28595409 Free PMC article.

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