Archivio Istituzionale della RicercaDELLE PIANE, MASSIMO
DELLE PIANE, MASSIMO
Dipartimento Scienza Applicata e Tecnologia
067186
Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments
2023 Cioni, Matteo; Polino, Daniela; Rapetti, Daniele; Pesce, Luca; DELLE PIANE, Massimo; Pavan, Giovanni M.
Reconstructing reactivity in dynamic host-guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination cage
2022 Delle Piane, M.; Pesce, L.; Cioni, M.; Pavan, G. M.
Can Mesoporous Silica Speed Up Degradation of Benzodiazepines? Hints from Quantum Mechanical Investigations
2022 Delle Piane, M.; Corno, M.
Lessons from a Challenging System: Accurate Adsorption Free Energies at the Amino Acid/ZnO Interface
2021 Michaelis, Monika; DELLE PIANE, Massimo; Rothenstein, Dirk; Perry, Carole C.; Colombi Ciacchi, Lucio
On the interactions of melatonin/β-cyclodextrin inclusion complex: A novel approach combining efficient semiempirical extended tight-binding (xtb) results with ab initio methods
2021 Ferrero, R.; Pantaleone, S.; Delle Piane, M.; Caldera, F.; Corno, M.; Trotta, F.; Brunella, V.
The puzzling issue of silica toxicity: Are silanols bridging the gaps between surface states and pathogenicity?
2019 Pavan, C.; Delle Piane, M.; Gullo, M.; Filippi, F.; Fubini, B.; Hoet, P.; Horwell, C. J.; Huaux, F.; Lison, D.; Lo Giudice, C.; Martra, G.; Montfort, E.; Schins, R.; Sulpizi, M.; Wegner, K.; Wyart-Remy, M.; Ziemann, C.; Turci, F.
Impact of the Conformational Variability of Oligopeptides on the Computational Prediction of Their CD Spectra
2019 Michaelis, M.; Hildebrand, N.; Meissner, R. H.; Wurzler, N.; Li, Z.; Hirst, J. D.; Micsonai, A.; Kardos, J.; Delle Piane, M.; Colombi Ciacchi, L.
Molecular Dynamics Simulations of the Silica-Cell Membrane Interaction: Insights on Biomineralization and Nanotoxicity
2018 Delle Piane, M.; Potthoff, S.; Brinker, C. J.; Colombi Ciacchi, L.
Atomistic Details of Chymotrypsin Conformational Changes upon Adsorption on Silica
2018 Hildebrand, Nils; Michaelis, Monika; Wurzler, Nina; Li, Zhuo; Hirst, Jonathan D; Micsonai, András; Kardos, József; Gil-Ley, Alejandro; Bussi, Giovanni; Köppen, Susan; Delle Piane, Massimo; Ciacchi, Lucio Colombi
Ligand-functionalized Pt nanoparticles as asymmetric heterogeneous catalysts: Molecular reaction control by ligand-reactant interactions
2018 Sulce, A.; Backenkohler, J.; Schrader, I.; Delle Piane, M.; Muller, C.; Wark, A.; Ciacchi, L. C.; Azov, V.; Kunz, S.
Structural and Computational Assessment of the Influence of Wet-Chemical Post-Processing of the Al-Substituted Cubic Li7La3Zr2O12
2018 Kun, R.; Langer, F.; Delle Piane, M.; Ohno, S.; Zeier, W. G.; Gockeln, M.; Colombi Ciacchi, L.; Busse, M.; Fekete, I.
Ab Initio Modeling of Hydrogen Bond Interaction at Silica Surfaces With Focus on Silica/Drugs Systems
2018 Delle Piane, M.; Corno, M.; Ugliengo, P.
Models for biomedical interfaces: A computational study of quinone-functionalized amorphous silica surface features
2017 Corno, M.; Delle Piane, M.; Choquet, P.; Ugliengo, P.
Elucidating the fundamental forces in protein crystal formation: The case of crambin
2016 Delle Piane, M.; Corno, M.; Orlando, R.; Dovesi, R.; Ugliengo, P.
Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations
2016 Chiatti, F.; Delle Piane, M.; Ugliengo, P.; Corno, M.
Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations
2016 Delle Piane, M.; Corno, M.; Ugliengo, P.
Simulation and Experiment Reveal a Complex Scenario for the Adsorption of an Antifungal Drug in Ordered Mesoporous Silica
2015 Gignone, Andrea; DELLE PIANE, Massimo; Marta, Corno; Piero, Ugliengo; Onida, Barbara
Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces
2015 Corno, M.; Delle Piane, M.; Monti, S.; Moreno-Couranjou, M.; Choquet, P.; Ugliengo, P.
CO32- mobility in carbonate apatite as revealed by density functional modeling
2014 Peccati, F.; Corno, M.; Delle Piane, M.; Ulian, G.; Ugliengo, P.; Valdre, G.
Large-scale B3LYP simulations of ibuprofen adsorbed in MCM-41 mesoporous silica as drug delivery system
2014 Delle Piane, M.; Corno, M.; Pedone, A.; Dovesi, R.; Ugliengo, P.
| Citazione | Data di pubblicazione | Autori | File |
|---|---|---|---|
| Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments / Cioni, M., Polino, D., Rapetti, D., Pesce, L., DELLE PIANE, M., Pavan, G.M.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 158:12(2023), pp. 1-16. [10.1063/5.0139010] | 1-gen-2023 | Matteo CioniDaniele RapettiMassimo Delle PianeGiovanni M. Pavan + | JCP22-AR-MLMS2022-04200.pdf; 5.0139010_compressed.pdf |
| Reconstructing reactivity in dynamic host-guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination cage / Delle Piane, M., Pesce, L., Cioni, M., Pavan, G.M.. - In: CHEMICAL SCIENCE. - ISSN 2041-6539. - ELETTRONICO. - 13:37(2022), pp. 11232-11245. [10.1039/d2sc02000a] | 1-gen-2022 | Delle Piane M.Pesce L.Cioni M.Pavan G. M. | Fujita_rev_clean.pdf; d2sc02000a.pdf |
| Can Mesoporous Silica Speed Up Degradation of Benzodiazepines? Hints from Quantum Mechanical Investigations / Delle Piane, M., Corno, M.. - In: MATERIALS. - ISSN 1996-1944. - ELETTRONICO. - 15:4(2022), p. 1357. [10.3390/ma15041357] | 1-gen-2022 | Delle Piane M. + | materials-15-01357.pdf |
| Lessons from a Challenging System: Accurate Adsorption Free Energies at the Amino Acid/ZnO Interface / Michaelis, M., DELLE PIANE, M., Rothenstein, D., Perry, C.C., Colombi Ciacchi, L.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9626. - ELETTRONICO. - 17:7(2021), pp. 4420-4434. [10.1021/acs.jctc.1c00165] | 1-gen-2021 | Massimo Delle Piane + | manuscript.pdf; acs.jctc.1c00165.pdf |
| On the interactions of melatonin/β-cyclodextrin inclusion complex: A novel approach combining efficient semiempirical extended tight-binding (xtb) results with ab initio methods / Ferrero, R., Pantaleone, S., Delle Piane, M., Caldera, F., Corno, M., Trotta, F., Brunella, V.. - In: MOLECULES. - ISSN 1420-3049. - ELETTRONICO. - 26:19(2021), p. 5881. [10.3390/molecules26195881] | 1-gen-2021 | Delle Piane M. + | molecules-26-05881-v2.pdf |
| The puzzling issue of silica toxicity: Are silanols bridging the gaps between surface states and pathogenicity? / Pavan, C., Delle Piane, M., Gullo, M., Filippi, F., Fubini, B., Hoet, P., Horwell, C.J., Huaux, F., Lison, D., Lo Giudice, C., Martra, G., Montfort, E., Schins, R., Sulpizi, M., Wegner, K., Wyart-Remy, M., Ziemann, C., Turci, F.. - In: PARTICLE AND FIBRE TOXICOLOGY. - ISSN 1743-8977. - 16:1(2019), p. 32. [10.1186/s12989-019-0315-3] | 1-gen-2019 | Delle Piane M. + | s12989-019-0315-3.pdf |
| Impact of the Conformational Variability of Oligopeptides on the Computational Prediction of Their CD Spectra / Michaelis, M., Hildebrand, N., Meissner, R.H., Wurzler, N., Li, Z., Hirst, J.D., Micsonai, A., Kardos, J., Delle Piane, M., Colombi Ciacchi, L.. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - 123:31(2019), pp. 6694-6704. [10.1021/acs.jpcb.9b03932] | 1-gen-2019 | Delle Piane M. + | acs.jpcb.9b03932.pdf |
| Molecular Dynamics Simulations of the Silica-Cell Membrane Interaction: Insights on Biomineralization and Nanotoxicity / Delle Piane, M., Potthoff, S., Brinker, C.J., Colombi Ciacchi, L.. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 122:37(2018), pp. 21330-21343. [10.1021/acs.jpcc.8b04537] | 1-gen-2018 | Delle Piane M. + | - |
| Atomistic Details of Chymotrypsin Conformational Changes upon Adsorption on Silica / Hildebrand, N., Michaelis, M., Wurzler, N., Li, Z., Hirst, J.D., Micsonai, A., Kardos, J., Gil-Ley, A., Bussi, G., Köppen, S., Delle Piane, M., Ciacchi, L.C.. - In: ACS BIOMATERIALS SCIENCE & ENGINEERING. - ISSN 2373-9878. - 4:12(2018), pp. 4036-4050. [10.1021/acsbiomaterials.8b00819] | 1-gen-2018 | Delle Piane, Massimo + | acsbiomaterials.8b00819.pdf |
| Ligand-functionalized Pt nanoparticles as asymmetric heterogeneous catalysts: Molecular reaction control by ligand-reactant interactions / Sulce, A., Backenkohler, J., Schrader, I., Delle Piane, M., Muller, C., Wark, A., Ciacchi, L.C., Azov, V., Kunz, S.. - In: CATALYSIS SCIENCE & TECHNOLOGY. - ISSN 2044-4753. - 8:23(2018), pp. 6062-6075. [10.1039/c8cy01836g] | 1-gen-2018 | Delle Piane M. + | c8cy01836g.pdf |
| Structural and Computational Assessment of the Influence of Wet-Chemical Post-Processing of the Al-Substituted Cubic Li7La3Zr2O12 / Kun, R., Langer, F., Delle Piane, M., Ohno, S., Zeier, W.G., Gockeln, M., Colombi Ciacchi, L., Busse, M., Fekete, I.. - In: ACS APPLIED MATERIALS & INTERFACES. - ISSN 1944-8244. - 10:43(2018), pp. 37188-37197. [10.1021/acsami.8b09789] | 1-gen-2018 | Delle Piane M. + | acsami.8b09789.pdf |
| Ab Initio Modeling of Hydrogen Bond Interaction at Silica Surfaces With Focus on Silica/Drugs Systems / Delle Piane, M., Corno, M., Ugliengo, P. - In: Modelling and Simulation in the Science of Micro- and Meso-Porous Materials[s.l] : Elsevier, 2018. - ISBN 9780128050576. - pp. 297-328 [10.1016/B978-0-12-805057-6.00009-0] | 1-gen-2018 | Delle Piane M. + | - |
| Models for biomedical interfaces: A computational study of quinone-functionalized amorphous silica surface features / Corno, M., Delle Piane, M., Choquet, P., Ugliengo, P.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - 19:11(2017), pp. 7793-7806. [10.1039/c6cp07909a] | 1-gen-2017 | Delle Piane M. + | - |
| Elucidating the fundamental forces in protein crystal formation: The case of crambin / Delle Piane, M., Corno, M., Orlando, R., Dovesi, R., Ugliengo, P.. - In: CHEMICAL SCIENCE. - ISSN 2041-6539. - 7:2(2016), pp. 1496-1507. [10.1039/c5sc03447g] | 1-gen-2016 | Delle Piane M. + | c5sc03447g.pdf |
| Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations / Chiatti, F., Delle Piane, M., Ugliengo, P., Corno, M.. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - 135:3(2016), pp. 1-15. [10.1007/s00214-016-1818-8] | 1-gen-2016 | Delle Piane M. + | - |
| Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations / Delle Piane, M., Corno, M., Ugliengo, P.. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - 135:3(2016), pp. 1-10. [10.1007/s00214-016-1817-9] | 1-gen-2016 | Delle Piane M. + | - |
| Simulation and Experiment Reveal a Complex Scenario for the Adsorption of an Antifungal Drug in Ordered Mesoporous Silica / Gignone, A., DELLE PIANE, M., Marta, C., Piero, U., Onida, B.. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 119:23(2015), pp. 13068-13079. | 1-gen-2015 | GIGNONE, ANDREAMassimo Delle PianeONIDA, BARBARA + | - |
| Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces / Corno, M., Delle Piane, M., Monti, S., Moreno-Couranjou, M., Choquet, P., Ugliengo, P.. - In: LANGMUIR. - ISSN 0743-7463. - 31:23(2015), pp. 6321-6331. [10.1021/acs.langmuir.5b01828] | 1-gen-2015 | Delle Piane M. + | - |
| CO32- mobility in carbonate apatite as revealed by density functional modeling / Peccati, F., Corno, M., Delle Piane, M., Ulian, G., Ugliengo, P., Valdre, G.. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 118:2(2014), pp. 1364-1369. [10.1021/jp4108415] | 1-gen-2014 | Delle Piane M. + | - |
| Large-scale B3LYP simulations of ibuprofen adsorbed in MCM-41 mesoporous silica as drug delivery system / Delle Piane, M., Corno, M., Pedone, A., Dovesi, R., Ugliengo, P.. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 118:46(2014), pp. 26737-26749. [10.1021/jp507364h] | 1-gen-2014 | Delle Piane M. + | - |