1. A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster. Issue 25 (16th June 2020) Authors: Ozório, Mailde S.; Andriani, Karla F.; Da Silva, Juarez L. F. Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 25(2020) Page Start: 14099 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Ab initio insights into the stabilization and binding mechanisms of MoS2 nanoflakes supported on graphene. Issue 46 (18th November 2020) Authors: Caturello, Naidel A. M. S.; F. R. V. Silveira, Julian; Da Silva, Juarez L. F. Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 46(2020) Page Start: 26865 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Ab initio insights into the structural, energetic, electronic, and stability properties of mixed CenZr15−nO30 nanoclusters. Issue 48 (27th November 2019) Authors: Felício-Sousa, Priscilla; Mucelini, Johnatan; Zibordi-Besse, Larissa; Andriani, Karla F.; Seminovski, Yohanna; Prati, Ronaldo C.; Da Silva, Juarez L. F. Journal: Physical chemistry chemical physics Issue: Volume 21:Issue 48(2019) Page Start: 26637 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H2 on transition-metal particles. Issue 16 (15th April 2020) Authors: Mendes, Paulo C. D.; Ocampo-Restrepo, Vivianne K.; Da Silva, Juarez L. F. Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 16(2020) Page Start: 8998 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO2 nanoclusters. Issue 15 (2nd April 2020) Authors: Zibordi-Besse, Larissa; Verga, Lucas G.; Ocampo-Restrepo, Vivianne K.; Da Silva, Juarez L. F. Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 15(2020) Page Start: 8067 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters. Issue 14 (30th March 2021) Authors: Felício-Sousa, Priscilla; Andriani, Karla F.; Da Silva, Juarez L. F. Journal: Physical chemistry chemical physics Issue: Volume 23:Issue 14(2021) Page Start: 8739 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces. Issue 31 (29th July 2020) Authors: Bezerra, Raquel C.; Mendes, Paulo C. D.; Passos, Raimundo R.; Da Silva, Juarez L. F. Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 31(2020) Page Start: 17646 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO2. Issue 10 (8th March 2021) Authors: Mendes, Paulo C. D.; Verga, Lucas G.; Da Silva, Juarez L. F. Journal: Physical chemistry chemical physics Issue: Volume 23:Issue 10(2021) Page Start: 6029 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections. Issue 42 (17th October 2016) Authors: Freire, Rafael L. H.; Kiejna, Adam; Da Silva, Juarez L. F. Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 42(2016) Page Start: 29526 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. An ab initio investigation of the adsorption properties of water on binary AlSi clusters. Issue 42 (26th October 2020) Authors: Gomes, Alexandre C. R.; de Souza, Tiago M.; Da Silva, Juarez L. F.; Galvão, Breno R. L. Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 42(2020) Page Start: 24669 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗