178 citations · 821 across the 21 of their papers we have counts for
21 papers
Discovering structural, electronic and excitonic properties of bulk, nanostructured and doped C3N4 in diamond- and graphitic-like phases
Da Chen, Pietro Andreozzi, Giulia Frigerio +3
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correcti…
Scaling up Stochastic Gradient Descent for Non-convex Optimisation
Saad Mohamad, Hamad Alamri, Abdelhamid Bouchachia
Stochastic gradient descent (SGD) is a widely adopted iterative method for optimizing differentiable objective functions. In this paper, we propose and discuss a novel approach to…
Multi-scale modeling of folic acid-functionalized TiO nanoparticles for active targeting of tumor cells
Edoardo Donadoni, Paulo Siani, Giulia Frigerio +1
Strategies based on the active targeting of tumor cells are emerging as smart and efficient nanomedical procedures. Folic acid (FA) is a vitamin and a well-established tumor target…
Molecular dynamics simulations of cRGD-conjugated PEGylated TiO nanoparticles for targeted photodynamic therapy
Paulo Siani, Giulia Frigerio, Edoardo Donadoni +1
The conjugation of high-affinity cRGD-containing peptides is a promising approach in nanomedicine to efficiently reduce off-targeting effects and enhance the cellular uptake by int…
Tuning the electron injection mechanism by changing the adsorption mode:the case study of Alizarin on TiO2
Federico Soria, Chiara Daldossi, Cristiana Di Valentin
Functionalized TiO2 nanoparticles with intense fluorescent dyes is a promising tool for several technological applications ranging from photochemistry, photocatalysis, photovoltaic…
Binding Group of Oligonucleotides on TiO 2 Surfaces: Phosphate Anions or Nucleobases?
Federico A. Soria, Cristiana Di Valentin
Although the immobilization of oligonucleotides (nucleic acid) on mineral surfaces is at the basis of different biotechnological applications, an atomistic understanding of the int…
Molecular Dynamics simulations of Doxorubicin in sphingomyelin-based lipid membranes
Paulo Siani, Edoardo Donadoni, Lorenzo Ferraro +2
Doxorubicin (DOX) is one of the most efficient antitumor drugs employed in numerous cancer therapies. Its incorporation into lipid-based nanocarriers, such as liposomes, improves t…
Parametrization of the Fe-Owater cross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4 nanoparticle of realistic size
Paulo Siani, Enrico Bianchetti, Hongsheng Liu +1
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical…
Absorption mechanism of dopamine/DOPAC modified TiO 2 nanoparticles by time-dependent density functional theory calculations
Costanza Ronchi, Federico Soria, Lorenzo Ferraro +2
Donor-modified TiO 2 nanoparticles are interesting hybrid systems shifting the absorption edge of this semiconductor from the ultra-violet to the visible or infrared light spectrum…
"Inside Out" Growth Method for High-Quality Nitrogen-Doped Graphene
Sara Fiori, Daniele Perilli, Mirco Panighel +7
High-quality nitrogen-doped graphene on nickel is prepared by exploiting both the catalytic properties of nickel and the solubility of nitrogen atoms into its bulk. Following the s…
Insight into the interface between FeO(001) surface and water overlayers through multiscale molecular dynamics simulations
Hongsheng Liu, Enrico Bianchetti, Paulo Siani +1
In this work we investigate the FeO(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-fun…
Shaping Magnetite Nanoparticles from First-principles
Hongsheng Liu, Cristiana Di Valentin
Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge…
Impact of Surface Curvature, Grafting Density and Solvent Type on the PEGylation of Titanium Dioxide Nanoparticles
Daniele Selli, Stefano Motta, Cristiana Di Valentin
TiO2 nanoparticles (NPs) are attracting materials for biomedical applications, provided that they are coated with polymers to improve solubility, dispersion and biocompatibility. C…
Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard-Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles
Asmus Ougaard Doh, Daniele Selli, Gianluca Fazio +4
Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct de…
An efficient way to model complex magnetite: assessment of SCC-DFTB against DFT
Hongsheng Liu, Gotthard Seifert, Cristiana Di Valentin
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in under…
Modelling Realistic TiO2 Nanospheres: a Benchmark Study of SCC-DFTB against Hybrid DFT
Daniele Selli, Gianluca Fazio, Cristiana Di Valentin
TiO2 nanoparticles (NPs) are nowadays considered fundamental building blocks for many technological applications. Morphology is found to play a key role with spherical NPs presenti…
Photoexcited Carriers Recombination And Trapping In Spherical Vs Faceted TiO2 Nanoparticles
Gianluca Fazio, Lara Ferrighi, Cristiana Di Valentin
Nanoparticles of very small size (below 10 nm) of TiO2 material are nowadays the functional building blocks of many developing technological applications. Nano is clearly different…
Boron-Doped Graphene As Active Electrocatalyst For Oxygen Reduction Reaction At A Fuel-Cell Cathode
Gianluca Fazio, Lara Ferrighi, Cristiana Di Valentin
Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136…
Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT
Matteo Gerosa, Cristiana Di Valentin, Carlo Enrico Bottani +2
We investigate the long-standing problem of the hole localization at the Al impurity in quartz SiO, using a relatively recent DFT hybrid-functional method in which the exchange…
Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: the case of oxygen vacancies in metal oxides
Matteo Gerosa, Carlo Enrico Bottani, Lucia Caramella +3
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently propos…
Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against band structure calculations and experiments
Matteo Gerosa, Carlo Enrico Bottani, Lucia Caramella +3
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly con…