1. Grafting trimethylaluminum and its halogen derivatives on silica: general trends for 27Al SS-NMR response from first principles calculations. Issue 40 (25th September 2015) Authors: Kerber, Rachel Nathaniel; Kerber, Torsten; Rozanska, Xavier; Delbecq, Françoise; Sautet, Philippe Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 40(2015) Page Start: 26937 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Molecular Level Characterization of the Structure and Interactions in Peptide‐Functionalized Metal–Organic Frameworks. Issue 46 (11th October 2016) Authors: Todorova, Tanya K.; Rozanska, Xavier; Gervais, Christel; Legrand, Alexandre; Ho, Linh N.; Berruyer, Pierrick; Lesage, Anne; Emsley, Lyndon; Farrusseng, David; Canivet, Jérôme; Mellot‐Draznieks, Caroline Journal: Chemistry Issue: Volume 22:Issue 46(2016) Page Start: 16531 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface. Issue 13 (23rd January 2013) Authors: Kerber, Torsten; Kerber, Rachel Nathaniel; Rozanska, Xavier; Sautet, Philippe; Fleurat‐Lessard, Paul Journal: Journal of computational chemistry Issue: Volume 34:Issue 13(2013) Page Start: 1155 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. The mechanism of the initial step of germanosilicate formation in solution: a first-principles molecular dynamics study. Issue 21 (12th May 2016) Authors: Trinh, Thuat T.; Rozanska, Xavier; Delbecq, Françoise; Tuel, Alain; Sautet, Philippe Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 21(2016) Page Start: 14419 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗