Cleopatra

Pubblicazioni

• Kohantorabi, M; Wagstaffe, M; Creutzburg, M; Ugolotti, A; Kulkarni, S; Jeromin, A; Krekeler, T; Feuerherd, M; Herrmann, A; Ebert, G; Protzer, U; Guédez, G; Löw, C; Thuenauer, R; Schlueter, C; Gloskovskii, A; Keller, T; Di Valentin, C; Stierle, A; Noei, H (2023) Adsorption and Inactivation of SARS-CoV‑2 on the Surface of Anatase TiO2(101). Dettaglio
• Cuxart, M; Perilli, D; Tomekce, S; Deyerling, J; Haag, F; Muntwiler, M; Allegretti, F; Di Valentin, C; Auwarter, W (2023) Spatial segregation of substitutional B atoms in graphene patterned by the moiré superlattice on Ir(111). Dettaglio
• Ugolotti, A; Di Valentin, C (2023) Trends in excitonic, vibrational and polaronic properties of graphitic carbon nitride polymorphs. Dettaglio
• Eduardo Barcelon, J; Stojkovska, M; Perilli, D; Carraro, G; Smerieri, M; Vattuone, L; Rocca, M; Bracco, G; Dell'Angela, M; Costantini, R; Cossaro, A; Vaghi, L; Papagni, A; DI VALENTIN, C; Savio, L (2023) Formation of diphenyl-bipyridine units by surface assisted cross coupling in Pd-cyclometalled complexes. Dettaglio
• Freddi, S; Perilli, D; Vaghi, L; Monti, M; Papagni, A; Di Valentin, C; Sangaletti, L (2022) Pushing Down the Limit of NH3 Detection of Graphene-Based Chemiresistive Sensors through Functionalization by Thermally Activated Tetrazoles Dimerization. Dettaglio
• Stojkovska, M; Perilli, D; Eduardo Barcelon, J; Smerieri, M; Carraro, G; Hien Dinh, T; Vattuone, L; Rocca, M; Bracco, G; Dell'Angela, M; Costantini, R; Cossaro, A; Vaghi, L; Papagni, A; DI VALENTIN, C; Savio, L (2022) Well-ordered surface metal atoms complexation by deposition of Pd cyclometallated compounds on Ag (1 1 0). Dettaglio
• Bianchetti, E; Di Valentin, C (2022) Effect of Surface Functionalization on the Magnetization of Fe3O4 Nanoparticles by Hybrid Density Functional Theory Calculations. Dettaglio
• Bianchetti, E; Di Valentin, C (2022) Mechanism of spin ordering in Fe3O4 nanoparticles by surface coating with organic acids. Dettaglio
• Donadoni, E; Siani, P; Frigerio, G; Di Valentin, C (2022) Multi-scale modeling of folic acid-functionalized TiO$_{2}$ nanoparticles for active targeting of tumor cells. Dettaglio
• Siani, P; Donadoni, E; Ferraro, L; Re, F; Di Valentin, C (2022) Molecular dynamics simulations of doxorubicin in sphingomyelin-based lipid membranes. Dettaglio
• Casotto, A; Drera, G; Perilli, D; Freddi, S; Pagliara, S; Zanotti, M; Schio, L; Verdini, A; Floreano, L; Di Valentin, C; Sangaletti, L (2022) π-Orbital mediated charge transfer channels in a monolayer Gr-NiPc heterointerface unveiled by soft X-ray electron spectroscopies and DFT calculations. Dettaglio
• Siani, P; Frigerio, G; Donadoni, E; Di Valentin, C (2022) Molecular dynamics simulations of cRGD-conjugated PEGylated TiO$_{2}$ nanoparticles for targeted photodynamic therapy. Dettaglio
• Siani, P; Di Valentin, C (2022) Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles. Dettaglio
• Perilli, D; Breglia, R; Di Valentin, C (2022) Using Coordination Chemistry Concepts to Unravel Electronic Properties of SACs in Bidimensional Materials. Dettaglio
• Soria, F; Daldossi, C; Di Valentin, C (2022) Tuning the electron injection mechanism by changing the adsorption mode: the case study of Alizarin on TiO2. Dettaglio
• Baby, A; Trovato, L; Di Valentin, C (2021) Single Atom Catalysts (SAC) trapped in defective and nitrogen-doped graphene supported on metal substrates. Dettaglio
• Del Puppo, S; Carnevali, V; Perilli, D; Zarabara, F; Rizzini, A; Fornasier, G; Zupanic, E; Fiori, S; Patera, L; Panighel, M; Bhardwaj, S; Zou, Z; Comelli, G; Africh, C; Cepek, C; Di Valentin, C; Peressi, M (2021) Tuning graphene doping by carbon monoxide intercalation at the Ni(111) interface. Dettaglio
• Fiori, S; Perilli, D; Panighel, M; Cepek, C; Ugolotti, A; Sala, A; Liu, H; Comelli, G; Di Valentin, C; Africh, C (2021) “Inside out” growth method for high-quality nitrogen-doped graphene. Dettaglio
• Soria, F; Di Valentin, C (2021) Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO2nanoparticles: Implications for proton-Transfer reactions. Dettaglio
• Kosmala, T; Baby, A; Lunardon, M; Perilli, D; Liu, H; Durante, C; Di Valentin, C; Agnoli, S; Granozzi, G (2021) Operando visualization of the hydrogen evolution reaction with atomic-scale precision at different metal–graphene interfaces. Dettaglio
• Ronchi, C; Soria, F; Ferraro, L; Botti, S; Di Valentin, C (2021) Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations. Dettaglio
• Siani, P; Bianchetti, E; Liu, H; Di Valentin, C (2021) Parametrization of the Fe-Owatercross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4nanoparticle of realistic size. Dettaglio
• Ugolotti, A; Di Valentin, C (2021) Ab-initio spectroscopic characterization of melem-based graphitic carbon nitride polymorphs. Dettaglio
• Motta, S; Siani, P; Levy, A; Di Valentin, C (2021) Exploring the drug loading mechanism of photoactive inorganic nanocarriers through molecular dynamics simulations. Dettaglio
• Cometto, C; Ugolotti, A; Grazietti, E; Moretto, A; Bottaro, G; Armelao, L; Di Valentin, C; Calvillo, L; Granozzi, G (2021) Copper single-atoms embedded in 2D graphitic carbon nitride for the CO2 reduction. Dettaglio
• Baby, A; Di Valentin, C (2021) Gas Sensing by Metal and Nonmetal Co-Doped Graphene on a Ni Substrate. Dettaglio
• Liu, H; Siani, P; Bianchetti, E; Zhao, J; Di Valentin, C (2021) Multiscale simulations of the hydration shells surrounding spherical Fe3O4nanoparticles and effect on magnetic properties. Dettaglio
• Kumaravel, V; Bianchetti, E; Mathew, S; Hinder, S; Bartlett, J; Di Valentin, C; Pillai, S (2021) New Insights into Crystal Defects, Oxygen Vacancies, and Phase Transition of Ir-TiO2. Dettaglio
• Perilli, D; Di Valentin, C; Studt, F (2020) Can Single Metal Atoms Trapped in Defective h-BN/Cu(111) Improve Electrocatalysis of the H2 Evolution Reaction?. Dettaglio
• Siani, P; Motta, S; Ferraro, L; Dohn, A; Di Valentin, C (2020) Dopamine-Decorated TiO2 Nanoparticles in Water: A QM/MM vs an MM Description. Dettaglio
• Datteo, M; Ferraro, L; Seifert, G; Di Valentin, C (2020) TETT-functionalized TiO2nanoparticles for DOX loading: A quantum mechanical study at the atomic scale. Dettaglio
• Liu, H; Bianchetti, E; Siani, P; Di Valentin, C (2020) Insight into the interface between Fe3O4 (001) surface and water overlayers through multiscale molecular dynamics simulations. Dettaglio
• Perilli, D; Fiori, S; Panighel, M; Liu, H; Cepek, C; Peressi, M; Comelli, G; Africh, C; Di Valentin, C (2020) Mechanism of CO Intercalation through the Graphene/Ni(111) Interface and Effect of Doping. Dettaglio
• Liu, H; Liu, H; Perilli, D; Dolce, M; Di Valentin, C (2020) Insight into the Na adsorption on WSe2xS2(1-x)monolayers: A hybrid functional investigation. Dettaglio
• Selli, D; Tawfilas, M; Mauri, M; Simonutti, R; Di Valentin, C (2019) Optimizing PEGylation of TiO2 Nanocrystals through a Combined Experimental and Computational Study. Dettaglio
• Ronchi, C; Selli, D; Pipornpong, W; Di Valentin, C (2019) Proton Transfers at a Dopamine-Functionalized TiO 2 Interface. Dettaglio
• Perilli, D; Selli, D; Liu, H; Di Valentin, C (2019) Computational Electrochemistry of Water Oxidation on Metal-Doped and Metal-Supported Defective h-BN. Dettaglio
• Baby, A; Perilli, D; Liu, H; Kosmala, T; Lamana, L; Granozzi, G; Agnoli, S; Di Valentin, C (2019) Tuning the hydrogen evolution reaction at the Pt(111) surface with 2D material and non-precious metal. Dettaglio
• Ronchi, C; Datteo, M; KAVIANI BAGHBADORANI, M; Selli, D; DI VALENTIN, C (2019) Unraveling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation. Dettaglio
• Selli, D; Motta, S; Di Valentin, C (2019) Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles. Dettaglio
• Liu, H; Seifert, G; Di Valentin, C (2019) An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT. Dettaglio
• Kaviani, M; Di Valentin, C (2019) Rational design of nanosystems for simultaneous drug delivery and photodynamic therapy by quantum mechanical modeling. Dettaglio
• Liu, H; Di Valentin, C (2019) Shaping Magnetite Nanoparticles from First Principles. Dettaglio
• Nguyen, T; Perilli, D; Cattelan, M; Liu, H; Sedona, F; Fox, N; Di Valentin, C; Agnoli, S (2019) Microscopic insight into the single step growth of in-plane heterostructures between graphene and hexagonal boron nitride. Dettaglio
• Liu, H; Seifert, G; Di Valentin, C (2019) Insights into magnetite bulk, surface and nanoparticles by first-principles. Dettaglio
• Liu, H; Lazzaroni, P; Di Valentin, C (2018) Nature of excitons in bidimensional WSe2by hybrid density functional theory calculations. Dettaglio
• Datteo, M; Liu, H; Di Valentin, C (2018) Water on Graphene-Coated TiO2: Role of Atomic Vacancies. Dettaglio
• Shirai, K; Fazio, G; Sugimoto, T; Selli, D; Ferraro, L; Watanabe, K; Haruta, M; Ohtani, B; Kurata, H; Di Valentin, C; Matsumoto, Y (2018) Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO2Photocatalyst. Dettaglio
• Fazio, G; Selli, D; Ferraro, L; Seifert, G; Di Valentin, C (2018) Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects. Dettaglio
• Liu, H; Di Valentin, C (2018) Bulk-terminated or reconstructed Fe3O4(001) surface: Water makes a difference. Dettaglio
• Perilli, D; Ferrighi, L; Selli, D; Di Valentin, C (2018) Water at the Interface Between Defective Graphene and Cu or Pt (111) Surface. Dettaglio
• Di Valentin, C; Fazio, G; Selli, D; Seifert, G (2018) Modelling Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water. Dettaglio
• Perilli, D; Selli, D; Liu, H; Bianchetti, E; DI VALENTIN, C (2018) h-BN Defective Layers as Giant N-Donor Macrocycles for Cu Adatom Trapping from the Underlying Metal Substrate. Dettaglio
• Smerieri, M; Píš, I; Ferrighi, L; Nappini, S; Lusuan, A; Vattuone, L; Vaghi, L; Papagni, A; Magnano, E; Di Valentin, C; Bondino, F; Savio, L (2018) Synthesis of corrugated C-based nanostructures by Br-corannulene oligomerization. Dettaglio
• Dohn, A; Selli, D; Fazio, G; Ferraro, L; Mortensen, J; Civalleri, B; Di Valentin, C (2018) Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles. Dettaglio
• Di Valentin, C; Selli, D; KAVIANI BAGHBADORANI, M; Liu, H; Datteo, M; Ronchi, C (2018) Modelling Realistic TiO2 Nanoparticles,
  Their Photoactivation and Interaction with Water. Dettaglio
• Ronchi, C; Datteo, M; Perilli, D; Ferrighi, L; Fazio, G; Selli, D; Di Valentin, C (2017) π Magnetism of Carbon Monovacancy in Graphene by Hybrid Density Functional Calculations. Dettaglio
• Selli, D; Fazio, G; Di Valentin, C (2017) Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT. Dettaglio
• Selli, D; Fazio, G; Di Valentin, C (2017) Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water. Dettaglio
• Setvin, M; Hulva, J; Wang, H; Simschitz, T; Schmid, M; Parkinson, G; Di Valentin, C; Selloni, A; Diebold, U (2017) Formaldehyde Adsorption on the Anatase TiO2(101) Surface: Experimental and Theoretical Investigation. Dettaglio
• Liu, H; Di Valentin, C (2017) Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking. Dettaglio
• Ferrighi, L; Perilli, D; Selli, D; Di Valentin, C (2017) Water at the Interface between Defective Graphene and Cu or Pt (111) Surfaces. Dettaglio
• Selli, D; Fazio, G; Seifert, G; DI VALENTIN, C (2017) Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method. Dettaglio