Zobrazeno 1 - 10
of 36
pro vyhledávání: '"di Paola, Cono"'
Autor:
Christopoulou, Georgia, Di Paola, Cono, Elzinga, Floris Eelke, Jallat, Aurelie, Ramo, David Muñoz, Krompiec, Michal
Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have limitations i
Externí odkaz:
http://arxiv.org/abs/2310.10478
Autor:
Di Paola, Cono, Plekhanov, Evgeny, Krompiec, Michal, Kumar, Chandan, Marsili, Emanuele, Du, Fengmin, Weber, Daniel, Krauser, Jasper Simon, Shishenina, Elvira, Ramo, David Muñoz
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction (ORR) wit
Externí odkaz:
http://arxiv.org/abs/2307.15823
Autor:
Kirsopp, Josh John Mellor, Di Paola, Cono, Manrique, David Zsolt, Krompiec, Michal, Greene-Diniz, Gabriel, Guba, Wolfgang, Meyder, Agnes, Wolf, Detlef, Strahm, Martin, Ramo, David Muñoz
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the Variational Q
Externí odkaz:
http://arxiv.org/abs/2110.08163
We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered arrangement of S-v
Externí odkaz:
http://arxiv.org/abs/2007.01809
The magnetic properties of platinum nano-particles ranging in size from a few to up 300 atoms are investigated through first-principle calculations. It is found that the total magnetization depends strongly on the local atomic rearrangements, with an
Externí odkaz:
http://arxiv.org/abs/1509.09171
Based on first-principles simulations, the structural stability and magnetic uniformity of Pt13 nanoparticles encapsulated in a NaY zeolite were investigated. Among 50 stable isomers in the gas phase, only 15 could be accommodated into a zeolite pore
Externí odkaz:
http://arxiv.org/abs/1503.09036
Akademický článek
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Autor:
Kirsopp, Josh J. M.1 (AUTHOR) josh.kirsopp@cambridgequantum.com, Di Paola, Cono1 (AUTHOR), Manrique, David Zsolt1 (AUTHOR), Krompiec, Michal1 (AUTHOR), Greene‐Diniz, Gabriel1 (AUTHOR), Guba, Wolfgang2 (AUTHOR), Meyder, Agnes2 (AUTHOR), Wolf, Detlef2 (AUTHOR), Strahm, Martin2 (AUTHOR), Muñoz Ramo, David1 (AUTHOR)
Publikováno v:
International Journal of Quantum Chemistry. Nov2022, Vol. 122 Issue 22, p1-16. 16p.
Akademický článek
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Autor:
Chen, Kan, Di Paola, Cono, Du, Baoli, Zhang, Ruizhi, Laricchia, Savio, Bonini, Nicola, Weber, Cedric, Abrahams, Isaac, Yan, Haixue, Reece, Mike
Publikováno v:
Chen, K, Di Paola, C, Du, B, Zhang, R, Laricchia, S, Bonini, N, Weber, C, Abrahams, I, Yan, H & Reece, M 2018, ' Enhanced thermoelectric performance of Sn-doped Cu 3 SbS 4 ', Journal of Materials Chemistry C, vol. 6, no. 31, pp. 8546-8552 . https://doi.org/10.1039/c8tc02481b
Cu3SbS4 is an earth-abundant and low-cost alternative thermoelectric material for medium temperature applications. Tin doping into Cu3SbS4 yields materials with high thermoelectric performance. The electronic structure of Sn-doped Cu3SbS4 was studied
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______2761::61b689f6daee35e53973c5f000bffd9d
https://kclpure.kcl.ac.uk/en/publications/860f0900-e2d7-44aa-9fbb-fc4dffbc8415
https://kclpure.kcl.ac.uk/en/publications/860f0900-e2d7-44aa-9fbb-fc4dffbc8415