Rozanska X - Search Results

1

Triisobutylaluminum: bulkier and yet more reactive towards silica surfaces than triethyl or trimethylaluminum.

Kermagoret A, Kerber RN, Conley MP, Callens E, Florian P, Massiot D, Copéret C, Delbecq F, Rozanska X, Sautet P. Kermagoret A, et al. Among authors: rozanska x. Dalton Trans. 2013 Sep 21;42(35):12681-7. doi: 10.1039/c3dt51005k. Dalton Trans. 2013. PMID: 23715288

2

Grafting trimethylaluminum and its halogen derivatives on silica: general trends for (27)Al SS-NMR response from first principles calculations.

Kerber RN, Kerber T, Rozanska X, Delbecq F, Sautet P. Kerber RN, et al. Among authors: rozanska x. Phys Chem Chem Phys. 2015 Oct 28;17(40):26937-45. doi: 10.1039/c5cp04109k. Phys Chem Chem Phys. 2015. PMID: 26403260

3

Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations.

Kerber RN, Kermagoret A, Callens E, Florian P, Massiot D, Lesage A, Copéret C, Delbecq F, Rozanska X, Sautet P. Kerber RN, et al. Among authors: rozanska x. J Am Chem Soc. 2012 Apr 18;134(15):6767-75. doi: 10.1021/ja3008566. Epub 2012 Apr 9. J Am Chem Soc. 2012. PMID: 22440230

4

QMX: a versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface.

Kerber T, Kerber RN, Rozanska X, Sautet P, Fleurat-Lessard P. Kerber T, et al. Among authors: rozanska x. J Comput Chem. 2013 May 15;34(13):1155-63. doi: 10.1002/jcc.23225. Epub 2013 Jan 23. J Comput Chem. 2013. PMID: 23345191

5

Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation.

Rozanska X, Delbecq F, Sautet P. Rozanska X, et al. Phys Chem Chem Phys. 2010 Dec 7;12(45):14930-40. doi: 10.1039/c0cp00287a. Epub 2010 Oct 15. Phys Chem Chem Phys. 2010. PMID: 20953474

6

Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT.

Rozanska X, Sautet P, Delbecq F, Lefebvre F, Borshch S, Chermette H, Basset JM, Grinenval E. Rozanska X, et al. Phys Chem Chem Phys. 2011 Sep 21;13(35):15955-9. doi: 10.1039/c1cp21171d. Epub 2011 Aug 9. Phys Chem Chem Phys. 2011. PMID: 21829805

7

The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template.

Trinh TT, Rozanska X, Delbecq F, Sautet P. Trinh TT, et al. Among authors: rozanska x. Phys Chem Chem Phys. 2012 Mar 14;14(10):3369-80. doi: 10.1039/c2cp23370c. Epub 2012 Feb 2. Phys Chem Chem Phys. 2012. PMID: 22297854

8

The mechanism of the initial step of germanosilicate formation in solution: a first-principles molecular dynamics study.

Trinh TT, Rozanska X, Delbecq F, Tuel A, Sautet P. Trinh TT, et al. Among authors: rozanska x. Phys Chem Chem Phys. 2016 Jun 7;18(21):14419-25. doi: 10.1039/c6cp01223j. Epub 2016 May 12. Phys Chem Chem Phys. 2016. PMID: 27172391

9

Accelerating VASP electronic structure calculations using graphic processing units.

Hacene M, Anciaux-Sedrakian A, Rozanska X, Klahr D, Guignon T, Fleurat-Lessard P. Hacene M, et al. Among authors: rozanska x. J Comput Chem. 2012 Dec 15;33(32):2581-9. doi: 10.1002/jcc.23096. Epub 2012 Aug 20. J Comput Chem. 2012. PMID: 22903247

10

Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers.

Svelle S, Tuma C, Rozanska X, Kerber T, Sauer J. Svelle S, et al. Among authors: rozanska x. J Am Chem Soc. 2009 Jan 21;131(2):816-25. doi: 10.1021/ja807695p. J Am Chem Soc. 2009. PMID: 19099476

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