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, Matteo; Polino, Daniela; Rapetti, Daniele; Pesce, Luca; DELLE PIANE, Massimo; Pavan, Giovanni 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, Monika; DELLE PIANE, Massimo; Rothenstein, Dirk; Perry, Carole C.; Colombi Ciacchi, Lucio. - 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, 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. - 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, Andrea; DELLE PIANE, Massimo; Marta, Corno; Piero, Ugliengo; Onida, Barbara. - 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. + | - |