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Research
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Computational nanomedicine
Computational Photocatalysis and Photoelectrochemistry
Catalysis under cover
Computational Electrochemistry and fuel cells
Graphenic nanostructures from molecular precursors
QM/MM approach
Bidimensional materials
People
Prof. Cristiana Di Valentin
Lorenzo Ferraro
Dr. Daniele Perilli
Dr. Paulo Siani
Dr. Aldo Ugolotti
Dr. Edoardo Donadoni
Giulia Frigerio
Chiara Daldossi
Dr. Debdipto Acharya
Dr. Da Chen
Work with us
Photo Gallery
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Summer lunch
Team in U28
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Picnic Federico
Pranzo Anu
Aperitivo da Cristiana
Group 2024
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Former Members
Dr. Lara Ferrighi
Diego Fittipaldi
Waranyu Pipornpong
Dr. Gianluca Fazio
Simone Piantanida
Dr. Valentina Cantatore
Paolo Lazzaroni
Lisa Titze
Dr. Daniele Selli
Dr. Moloud Kaviani
Dr. Hongsheng Liu
Martina Datteo
Costanza Ronchi
Claudio Bellani
Laura Trovato
Laura Carosella
Davide Crucitti
Andrea Levy
Davide Mascione
Dr. Anu Baby
Mirko Dolce
Dr. Federico Soria
Dr. Raffaella Breglia
Carolina Milani
Mattia Borriello
Dr. Enrico Bianchetti
Beatrice Quarta Castelbar Albani
Pietro Andreozzi
Marialaura D'Alessio
Martina Giordano
Alberto Maria Rizzi
Simone Gambari
Equipment
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Collaborations
Prof. Annabella Selloni
Prof. Ulrike Diebold
Prof. Stefano Agnoli and Prof. Laura Calvillo
Dr. Mario Italo Trioni
Dr. Yuemin Wang
Prof. Gotthard Seifert
Dr. Letizia Savio
Dr. Cristina Africh and Dr. Cinzia Cepek
Prof. Hiroshi Onishi
Prof. Yoshiyasu Matsumoto
Dr. Federica Bondino and Dr. Elena Magnano
Prof. Itai Panas
Dr. Jens Jørgen Mortensen
Dr. Asmus Ougaard Dohn
Prof. Silvana Botti
Prof. Felix Studt
Dr. Stefano Motta
Prof. Maria Peressi
Prof. Francesca Re
Dr. Valeria Lanzilotto
Prof. Luigi Sangaletti
Prof. Roberto Simonutti
Prof. Willi Auwärter
Dr. Heshmat Noei
Prof. Luca De Gioia
Prof. Qiang Cui
Prof. Naoki Komatsu
Recent Publications
Nature of Excitons in Bidimensional WSe2 by Hybrid Density Functional Theory Calculations
Understanding the Influence of Cation Doping on the Surface Chemistry of NaTaO3 from First Principles
π Magnetism of Carbon Monovacancy in Graphene by Hybrid Density Functional Calculations
TETT-functionalized TiO2 nanoparticles for DOX loading: a quantum mechanical study at the atomic scale
Synthesis of graphene nanoribbons with a defined mixed edge-site sequence by surface assisted polymerization of (1,6)-dibromopyrene on Ag(110)
Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects
Shaping Magnetite Nanoparticles from First Principles
Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method
Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces
Oxygen reactivity on pure and B-doped graphene over crystalline Cu(111). Effects of the dopant and of the metal support
Control of the Intermolecular Coupling of Dibromotetracene on Cu(110) by the Sequential Activation of CBr and CH bonds
Boron, Nitrogen Doped and Co-Doped Graphene on Cu (111): a DFT+vdW Study
On-surface photo-dissociation of C–Br bonds: towards room temperature Ullmann coupling
Spherical versus Faceted Anatase TiO2 Nanoparticles: A Model Study of Structural and Electronic Properties
Boosting Graphene Reactivity with Oxygen by Boron Doping: Density Functional Theory Modeling of the Reaction Path
TiO2/graphene nanocomposites from the direct reduction of graphene oxide by metal evaporation
Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode
Single and Multiple Doping in Graphene Quantum Dots: Unraveling the Origin of Selectivity in the Oxygen Reduction Reaction
Charge Carriers Separation at the Graphene/(101) Anatase TiO2 Interface
Surface-Confined Polymerization of Halogenated Polyacenes: The Case of Dibromotetracene on Ag(110)
Theoretical Studies of Oxygen Reactivity of Free-Standing and Supported Boron-Doped Graphene
Catalysis under Cover: Enhanced Reactivity at the Interface between (Doped) Graphene and Anatase TiO2
Computational electrochemistry of doped graphene as electrocatalytic material in fuel cells
Photoexcited carriers recombination and trapping in spherical vs faceted TiO2 nanoparticles
Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles
Methanol on Anatase TiO2 (101): Mechanistic Insights into Photocatalysis
Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT
Rational design of nanosystems for simultaneous drug delivery and photodynamic therapy by quantum mechanical modeling
Optimizing PEGylation of TiO2 Nanocrystals through a Combined Experimental and Computational Study
Water at the Interface Between Defective Graphene and Cu or Pt (111) Surfaces
Formaldehyde Adsorption on the Anatase TiO2(101) Surface: Experimental and Theoretical Investigation
Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water
Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking
Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO2 Photocatalyst
Water on graphene coated TiO2 : role of atomic vacancies
Microscopic insight into the single step growth of in-plane heterostructures between graphene and hexagonal boron nitride
Proton Transfers at a Dopamine-Functionalized TiO2 Interface
Bulk-terminated or reconstructed Fe3O4(001) surface: water makes a difference
h-BN Defective Layers as Giant N-Donor Macrocycles for Cu Adatom Trapping from the Underlying Metal Substrate
Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles
Computational electrochemistry of water oxidation on metal‐doped and metal‐supported defective h‐BN
An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT
Unraveling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation
Insight into the interface between Fe3O4 (001) surface and water overlayers through multiscale molecular dynamics simulations
Insight into the Na adsorption on WSe2xS2(1−x) monolayers: a hybrid functional investigation
Dopamine-Decorated TiO2 Nanoparticles in Water: A QM/MM vs an MM Description
Mechanism of CO Intercalation Through the graphene/Ni(111) Interface and Effect of Doping
Can Single Metal Atoms Trapped in Defective h-BN/Cu (111) Improve Electrocatalysis of the H2 Evolution Reaction?
“Inside Out” Growth Method for High-Quality Nitrogen-Doped Graphene
Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations
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
Tuning graphene doping by carbon monoxide intercalation at the Ni(111) interface
Single Atom Catalysts (SAC) trapped in defective and nitrogen-doped graphene supported on metal substrates
Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO2 nanoparticles: implications for proton-transfer reactions
Multiscale simulations of the hydration shells surrounding spherical Fe3O4 nanoparticles and effect on magnetic properties
Copper single-atoms embedded in 2D graphitic carbon nitride for the CO2 reduction
Ab-Initio Spectroscopic Characterization of Melem-Based Graphitic Carbon Nitride Polymorphs
Exploring the drug loading mechanism of photoactive inorganic nanocarriers through molecular dynamics simulations
Molecular dynamics simulations of doxorubicin in sphingomyelin-based lipid membranes
Operando visualization of the hydrogen evolution reaction with atomic-scale precision at different metal-graphene interfaces
New Insights into Crystal Defects, Oxygen Vacancies and Phase Transition of Ir-TiO2
Binding group of oligonucleotides on TiO2 surfaces: Phosphate anions or nucleobases?
Gas Sensing by Metal and Nonmetal Co-Doped Graphene on a Ni Substrate
Mechanism of spin ordering in Fe3O4 nanoparticles by surface coating with organic acids
Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles
Using Coordination Chemistry Concepts to Unravel Electronic Properties of SACs in Bidimensional Materials
Pushing down the Limit of NH3 Detection of Graphene-Based Chemiresistive Sensors through Functionalization by Thermally Activated Tetrazoles Dimerization
Molecular dynamics simulations of cRGD-conjugated PEGylated TiO2 nanoparticles for targeted photodynamic therapy
Multi-scale modeling of folic acid-functionalized TiO2 nanoparticles for active targeting of tumor cells
Tuning the electron injection mechanism by changing the adsorption mode: the case study of Alizarin on TiO2
π-Orbital mediated charge transfer channels in a monolayer Gr–NiPc heterointerface unveiled by soft X-ray electron spectroscopies and DFT calculations
Well-ordered surface metal atoms complexation by deposition of Pd cyclometallated compounds on Ag (110)
Spatial segregation of substitutional B atoms in graphene patterned by the moiré superlattice on Ir(111)
Trends in excitonic, vibrational and polaronic properties of graphitic carbon nitride polymorphs
Effect of Surface Functionalization on the Magnetization of Fe3O4 Nanoparticles by Hybrid Density Functional Theory Calculations
Formation of diphenyl-bipyridine units by surface assisted cross coupling in Pd-cyclometalled complexes
Adsorption and Inactivation of SARS-CoV-2 on the Surface of Anatase TiO2(101)
Improving the Oxygen Evolution Reaction on Fe3O4(001) with Single-Atom Catalysts
Chemistry of the Interaction and Retention of TcVII and TcIV Species at the Fe3O4(001) Surface
Metadynamics simulations for the investigation of drug loading on functionalized inorganic nanoparticles
Modeling Zeta Potential for Nanoparticles in Solution: Water Flexibility Matters
In-Plane Hydrogen Bonds and Out-of-Plane Dipolar Interactions in Self-Assembled Melem Networks
Mechanism of sustainable photocatalysis based on doped-titanium dioxide nanoparticles for UV to visible light induced PET-RAFT photo-polymerization
Exploring spin states by hybrid functional methods to define correct trends in electrocatalytic activity of SACs embedded in N-doped graphene
Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells
Vitamin C Affinity to TiO2 Nanotubes: A Computational Study by Hybrid Density Functional Theory Calculations
Insights into the active nickel centers embedded in graphitic carbon nitride for the oxygen evolution reaction
Mechanism of RGD-conjugated nanodevice binding to its target protein integrin αVβ3 by atomistic molecular dynamics and machine learning
Functionalizing TiO2 Nanoparticles with Fluorescent Cyanine Dye for Photodynamic Therapy and Bioimaging: A DFT and TDDFT Study
The effect of polymer coating on nanoparticles’ interaction with lipid membranes studied by coarse-grained molecular dynamics simulations
