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Modelling_realistic

Modelling_realistic

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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

Department of Materials Science

University of Milano-Bicocca
via R. Cozzi 55, 20125 Milano (IT)

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