Recent Publications

by G. Carraro, S. E. Atakoohi, D. Perilli, O. Alayan, G. Bracco, G. Garbarino, P. Leidinger, Z. Novotny, M. Rocca, L. Savio, M. Smerieri, C. Di Valentin and L. Vattuone

Hydrogenation of graphene on Ni(111) by H2 under near ambient pressure conditions

Mater. Today Chem. 2024, 42, 102359

by V. Chesnyak, D. Perilli, M. Panighel, A. Namar, A. Markevich, T. An Bui, A. Ugolotti, A. Farooq, M. Stredansky, C. Kofler, C. Cepek, G. Comelli, J. Kotakoski, C. Di Valentin and C. Africh

Scalable bottom-up synthesis of Co-Ni–doped graphene

Sci. Adv. 2024, 10 (45), eado8956

by D. Perilli, S. Freddi, M. Zanotti, G. Drera, A. Casotto, S. Pagliara, L. Schio, L. Sangaletti and C. Di Valentin

Design of highly responsive chemiresistor-based sensors by interfacing NiPc with graphene

Commun. Mater. 2024, 5, 254

by X. Shi, H. Liu, Y. Zhang, D. Perilli, D. Karpinski, Y. Guo, J. Zhao, J. Gao

MXene Manipulating the Electronic and Photoelectric Properties of a Fullerene-Layered Heterojunction

J. Phys. Chem. Lett. 2024, 15, 48, 11911–11918

2023

by M. G. Cuxart, D. Perilli, S. Tömekce, J. Deyerling, F. Haag, M. Muntwiler, F. Allegretti, C. Di Valentin and W. Auwärter

Spatial segregation of substitutional B atoms in graphene patterned by the moiré superlattice on Ir(111)

Carbon 2023, 201, pp 881

by A. Ugolotti and C. Di Valentin

Trends in excitonic, vibrational and polaronic properties of graphitic carbon nitride polymorphs

Applied Surface Science 2023, 608, pp 155164

by J. E. Barcelon, M. Stojkovska, D. Perilli, G. Carraro, M. Smerieri, L. Vattuone, M. Rocca, G, Bracco, M. Dell'Angela, R. Costantini, A. Cossaro, L. Vaghi, A. Papagni, C. Di Valentin and L. Savio

Formation of diphenyl-bipyridine units by surface assisted cross coupling in Pd-cyclometalled complexes

Applied Surface Science 2023, 609, pp 155307

by M. Kohantorabi, M. Wagstaffe, M. Creutzburg, A. Ugolotti, C. Di Valentin, et al.

Adsorption and Inactivation of SARS-CoV-2 on the Surface of Anatase TiO2(101)

ACS Appl. Mater. Interfaces 2023, 15, 6, pp. 8770–8782

by E. Bianchetti, D. Perilli and C. Di Valentin

Improving the Oxygen Evolution Reaction on Fe3O4(001) with Single-Atom Catalysts

ACS Catal. 2023, 13, 7, pp 4811–4823

by E. Bianchetti, A. F. Oliveira, A. C. Scheinost, C. Di Valentin and G. Seifert

Chemistry of the Interaction and Retention of TcVII and TcIV Species at the Fe3O4(001) Surface

J. Phys. Chem. C 2023, 127, 16, pp 7674-7682

by S. Motta, P. Siani, E. Donadoni, G. Frigerio, L. Bonati and C. Di Valentin

Metadynamics simulations for the investigation of drug loading on functionalized inorganic nanoparticles

Nanoscale 2023, 15, pp 7909 - 7919

by P. Siani, G. Frigerio, E. Donadoni and C. Di Valentin

Modeling Zeta Potential for Nanoparticles in Solution: Water Flexibility Matters

J. Phys. Chem. C 2023, 127, 19, pp 9236-9247

by A. Ugolotti, V. Lanzilotto, C. Grazioli, L. Schio, J. M. Zamalloa-Serrano, M. Stredansky, T. Zhang, M. de Simone, L. Ferraro, L. Floreano, M. Coreno, C. Puglia and C. Di Valentin

In-Plane Hydrogen Bonds and Out-of-Plane Dipolar Interactions in Self-Assembled Melem Networks

J. Phys. Chem. C 2023, 127, 23, 11307–11316

by V. Bellotti, C. Daldossi, D. Perilli, M. D'Arienzo, M. Stredansky, C. Di Valentin and R. Simonutti

Mechanism of sustainable photocatalysis based on doped-titanium dioxide nanoparticles for UV to visible light induced PET-RAFT photo-polymerization

J. Catal. 2023, 428, pp 115074

by R. Breglia, D. Perilli and C. Di Valentin

Exploring spin states by hybrid functional methods to define correct trends in electrocatalytic activity of SACs embedded in N-doped graphene

Mater. Today Chem. 2023, 33, pp 101728

by E. Donadoni, G. Frigerio, P. Siani, S. Motta, J. Vertemara, L. De Gioia, L. Bonati and C. Di Valentin

Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells

ACS Biomater. Sci. Eng. 2023, 9, 11, 6123-6137

2022

by P. Siani, E. Donadoni, L. Ferraro, F. Re and C. Di Valentin

Molecular dynamics simulations of doxorubicin in sphingomyelin-based lipid membranes

BBA - Biomembranes 2022, 1864, pp 183763

by F.A. Soria and C. Di Valentin

Binding group of oligonucleotides on TiO2 surfaces: Phosphate anions or nucleobases?

Applied Surface Science 2022, 575, pp 151560

by E. Bianchetti and C. Di Valentin

Mechanism of spin ordering in Fe3O4 nanoparticles by surface coating with organic acids

Mater. Today Nano 2022, 17, pp 100169

by P. Siani and C. Di Valentin

Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles

Nanoscale 2022, 14, pp 5121

by D. Perilli, R. Breglia and C. Di Valentin

Using Coordination Chemistry Concepts to Unravel Electronic Properties of SACs in Bidimensional Materials

J. Phys. Chem. C 2022, 126 (23), pp 9615–9622

by S. Freddi, D. Perilli, L. Vaghi, M. Monti, A. Pagani, C. Di Valentin and L. Sangaletti

Pushing down the Limit of NH3 Detection of Graphene-Based Chemiresistive Sensors through Functionalization by Thermally Activated Tetrazoles Dimerization

ACS Nano 2022, 16 (7), pp 10456–1046

by P. Siani, G. Frigerio, E. Donadoni and C. Di Valentin

Molecular dynamics simulations of cRGD-conjugated PEGylated TiO2 nanoparticles for targeted photodynamic therapy

Journal of Colloid and Interface Science 2022, 627, pp 126

by E. Donadoni, P. Siani, G. Frigerio and C. Di Valentin

Multi-scale modeling of folic acid-functionalized TiO2 nanoparticles for active targeting of tumor cells

Nanoscale 2022, 14, pp 12099

by F. A. Soria, C. Daldossi and C. Di Valentin

Tuning the electron injection mechanism by changing the adsorption mode: the case study of Alizarin on TiO2

Mater. Today Energy 2022, 28, pp 101085

by A. Casotto, G. Drera, D. Perilli, S. Freddi, S. Pagliara, M. Zanotti, L. Schio, A. Verdini, L. Floreano, C. Di Valentin and L. Sangaletti

π-Orbital mediated charge transfer channels in a monolayer Gr–NiPc heterointerface unveiled by soft X-ray electron spectroscopies and DFT calculations

Nanoscale, 2022, 14, 13166-13177

by M. Stojkovska, D. Perilli, J. E. Barcelon, M. Smerieri, G. Carraro, T. H. Dinh, L. Vattuone, M. Rocca, G. Bracco, M. Dell'Angela, R. Costantini, A. Cossaro, L. Vaghi, A. Papagni, C. Di Valentin and L. Savio

Well-ordered surface metal atoms complexation by deposition of Pd cyclometallated compounds on Ag (110)

Applied Surface Science 2022, 606, pp 154960

by E. Bianchetti and C. Di Valentin

Effect of Surface Functionalization on the Magnetization of Fe3O4 Nanoparticles by Hybrid Density Functional Theory Calculations

J. Phys. Chem. Lett. 2022, 13, 40, pp 9348-9354

2021

by S. Fiori, D. Perilli, M. Panighel, C. Cepek, A. Ugolotti, A. Sala, H. Liu, G. Comelli, C. Di Valentin and C. Africh

“Inside Out” Growth Method for High-Quality Nitrogen-Doped Graphene

Carbon 2021, 171, pp 704-710

by C. Ronchi, F. Soria, L. Ferraro, S. Botti and C. Di Valentin

Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations

Mater. Today Energy 2021, 19, pp 100571

by P. Siani, E. Bianchetti, H. Liu and C. Di Valentin

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

J. Chem. Phys. 2021, 154, pp 034702

by S. Del Puppo, V. Carnevali, D. Perilli, F. Zarabara, A. Lodi Rizzini, G. Fornasier, E. Zupanič, S. Fiori, L. L. Patera, M. Panighel, S. Bhardwaj, Z. Zou, G. Comelli, C. Africh, C. Cepek, C. Di Valentin and M. Peressi

Tuning graphene doping by carbon monoxide intercalation at the Ni(111) interface

Carbon 2021, 176, pp 253-261

by A. Baby, L. Trovato and C. di Valentin

Single Atom Catalysts (SAC) trapped in defective and nitrogen-doped graphene supported on metal substrates

Carbon 2021, 174, pp 772-788

by F. Soria and C. Di Valentin

Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO2 nanoparticles: implications for proton-transfer reactions

Nanoscale 2021, 13, pp 4151

by H. Liu, P. Siani, E. Bianchetti and C. Di Valentin

Multiscale simulations of the hydration shells surrounding spherical Fe3O4 nanoparticles and effect on magnetic properties

Nanoscale 2021, 13, pp 9293

by C. Cometto, A. Ugolotti, E. Grazietti, A. Moretto, G. Bottaro, L. Armelao, C. Di Valentin, L. Calvillo and G. Granozzi

Copper single-atoms embedded in 2D graphitic carbon nitride for the CO2 reduction

npj 2D Materials and Applications 2021, 5, 63, pp 1-10

by A. Ugolotti and C. Di Valentin

Ab-Initio Spectroscopic Characterization of Melem-Based Graphitic Carbon Nitride Polymorphs

Nanomaterials 2021, 11 (7), pp 1863

by S. Motta, P. Siani, A. Levy and C. Di Valentin

Exploring the drug loading mechanism of photoactive inorganic nanocarriers through molecular dynamics simulations

Nanoscale 2021, 13, pp 13000

by T. Kosmala, A. Baby, M. Lunardon, D. Perilli, H. Liu, C. Durante, C. Di Valentin, S. Agnoli and G. Granozzi

Operando visualization of the hydrogen evolution reaction with atomic-scale precision at different metal-graphene interfaces

Nature Catalysis 2021, 4, pp 850

by V. Kumaravel, E. Bianchetti, S. Mathew, S. J. Hinder, J. Bartlett, C. Di Valentin and S. C. Pillai

New Insights into Crystal Defects, Oxygen Vacancies and Phase Transition of Ir-TiO2

J. Phys. Chem. C 2021, 125, pp 23548

by A. Baby and C. Di Valentin

Gas Sensing by Metal and Nonmetal Co-Doped Graphene on a Ni Substrate

J. Phys. Chem. C 2021, 125 (43), pp 24079–24095

2020

by M. Datteo, L. Ferraro, G. Seifert and C. Di Valentin

TETT-functionalized TiO2 nanoparticles for DOX loading: a quantum mechanical study at the atomic scale

Nanoscale Adv. 2020, 2, pp 2774-2784

by H. Liu, E. Bianchetti, P. Siani and C. Di Valentin

Insight into the interface between Fe3O4 (001) surface and water overlayers through multiscale molecular dynamics simulations

J. Chem. Phys. 2020, 152, pp 124711

by H. Liu, D. Perilli, M. Dolce and C. Di Valentin

Insight into the Na adsorption on WSe2xS2(1−x) monolayers: a hybrid functional investigation

J. Phys.: Condens. Matter 2020, 32, pp 395001

by P. Siani, S. Motta, L. Ferraro, A. O. Dohn and C. Di Valentin

Dopamine-Decorated TiO2 Nanoparticles in Water: A QM/MM vs an MM Description

J. Chem. Theory Comput. 2020, 16, pp 6560-6574

by D. Perilli, S. Fiori, M. Panighel, H. Liu, C. Cepek, M. Peressi, G. Comelli, C. Africh and C. Di Valentin

Mechanism of CO Intercalation Through the graphene/Ni(111) Interface and Effect of Doping

J. Phys. Chem. Lett., 2020, 11, pp 8887-8892

by D. Perilli, C. Di Valentin and F. Studt

Can Single Metal Atoms Trapped in Defective h-BN/Cu (111) Improve Electrocatalysis of the H2 Evolution Reaction?

J. Phys. Chem. C, 2020, 124, pp 23690-23698

2019

by Z.-K. Tang, C. Di Valentin, X. Zhao, L.-M. Liu, and A. Selloni

Understanding the Influence of Cation Doping on the Surface Chemistry of NaTaO3 from First Principles

ACS Catal. 2019, 9, pp 10528−10535

by H. Liu and C. Di Valentin

Shaping Magnetite Nanoparticles from First Principles

Phys. Rev. Lett. 2019, 123, pp 186101

by D. Selli, S. Motta and C. Di Valentin

Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles

Journal of Colloid and Interface Science, 2019, 555, pp 519–531

by M. Kaviani and C. Di Valentin

Rational design of nanosystems for simultaneous drug delivery and photodynamic therapy by quantum mechanical modeling

Nanoscale, 2019,11, pp 15576-15588

by D. Selli, M. Tawfilas, M. Mauri, R. Simonutti and C. Di Valentin

Optimizing PEGylation of TiO2 Nanocrystals through a Combined Experimental and Computational Study

Chem. Mater., 2019, 31, pp 7531-7546

by T. H. Nguyen, D. Perilli, M. Cattelan, H. Liu, F. Sedona, N. A. Fox, C. Di Valentin and S. Agnoli

Microscopic insight into the single step growth of in-plane heterostructures between graphene and hexagonal boron nitride

Nano Res., 2019, 12, pp 675-682

by C. Ronchi, D. Selli, W. Pipornpong and C. Di Valentin

Proton Transfers at a Dopamine-Functionalized TiO2 Interface

J. Phys. Chem. C, 2019, 123, pp 7682-7695

by D. Perilli, D. Selli, H. Liu and C. Di Valentin

Computational electrochemistry of water oxidation on metal‐doped and metal‐supported defective h‐BN

ChemSusChem, 2019, 12, pp 1995-2007

by H. Liu, G. Seifert and C. Di Valentin

An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

J. Chem. Phys., 2019, 150, pp 094703 View at Publisher link to ArXiv

by C. Ronchi, M. Datteo, M. Kaviani, D. Selli and C. Di Valentin

Unraveling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation

J. Phys. Chem. C, 2019, 123, pp 10130-10144

2018

by H. Liu, P. Lazzaroni and C. Di Valentin

Nature of Excitons in Bidimensional WSe2 by Hybrid Density Functional Theory Calculations

Nanomaterials, 2018, 8, pp 481

by G. Fazio, D. Selli, L. Ferraro, G. Seifert and C. Di Valentin

Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects

Acs. Appl. Mater. Interfaces, 2018, 10, pp 22943-22953

by K. Shirai, G. Fazio, T. Sugimoto, D. Selli, L. Ferraro, K. Watanabe, M. Haruta, B. Ohtani, H. Kurata, C. Di Valentin and Y. Matsumoto

Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO2 Photocatalyst

J. Am. Chem. Soc., 2018, 140, pp 1415–1422

by M. Datteo, H. Liu and C. Di Valentin

Water on graphene coated TiO2 : role of atomic vacancies

ACS Appl. Mater. Interfaces, 2018, 10, pp 5793-5804

by H. Liu and C. Di Valentin

Bulk-terminated or reconstructed Fe3O4(001) surface: water makes a difference

Nanoscale, 2018,10, pp 11021-11027

by D. Perilli, D. Selli, H. Liu, E. Bianchetti and C. Di Valentin

h-BN Defective Layers as Giant N-Donor Macrocycles for Cu Adatom Trapping from the Underlying Metal Substrate

J. Phys. Chem. C, 2018, 122, pp 23610-23622

by A. O. Dohn, D. Selli, G. Fazio, L. Ferraro, J. J. Mortensen, B. Civalleri and C. Di Valentin

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles

Molecules 2018, 23(11), 2958

2017

by C. Ronchi, M. Datteo, D. Perilli, L. Ferrighi, G. Fazio, D. Selli, and C. Di Valentin

π Magnetism of Carbon Monovacancy in Graphene by Hybrid Density Functional Calculations

J. Phys. Chem. C, 2017, 121 (15), 8653–8661

by D. Selli, G. Fazio, G. Seifert and C. Di Valentin

Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method

J. Chem. Theory Comput., 2017, 13, pp 3862–3873

by M. Setvin, X. Shi, J. Hulva, T. Simschitz, G. S. Parkinson, M. Schmid, C. Di Valentin, A. Selloni and U. Diebold

Methanol on Anatase TiO2 (101): Mechanistic Insights into Photocatalysis

ACS Catal., 2017, 7, pp 7081–7091

by D. Selli, G. Fazio and C. Di Valentin

Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT

J. Chem. Phys., 2017, 147, 164701

by L. Ferrighi, D. Perilli, D. Selli, and C. Di Valentin

Water at the Interface Between Defective Graphene and Cu or Pt (111) Surfaces

ACS Appl. Mater. Interfaces, 2017, 9, pp 29932−29941

by M. Setvin, J. Hulva, H. Wang, T. Simschitz, M. Schmid, G. S. Parkinson, C. Di Valentin, A. Selloni and U. Diebold

Formaldehyde Adsorption on the Anatase TiO2(101) Surface: Experimental and Theoretical Investigation

J. Phys. Chem. C, 2017, 121, pp 8914–8922

by D. Selli, G. Fazio anc C. Di Valentin

Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water

Catalysts, 2017, 7, 357

by H. Liu and C. Di Valentin

Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking

J. Phys. Chem. C, 2017, 121, pp 25736–25742

2016

by M. Smerieri, I Píš, L. Ferrighi, S. Nappini, A. Lusuan, C. Di Valentin, L. Vaghi, A. Papagni, M. Cattelan, S. Agnoli, E. Magnano, F. Bondino and Letizia Savio

Synthesis of graphene nanoribbons with a defined mixed edge-site sequence by surface assisted polymerization of (1,6)-dibromopyrene on Ag(110)

Nanoscale, 2016, 8, pp 17843 - 17853

by D, Selli and C. Di Valentin

Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces

J. Phys. Chem. C, 2016, 120, pp 29190–29201

by L. Ferrighi, G. Fazio and C. Di Valentin

Charge Carriers Separation at the Graphene/(101) Anatase TiO2 Interface

Advanced Materials Interfaces, 2016, 3, p. 1500624

by I. Píš, L. Ferrighi, T. Hai Nguyen, S. Nappini, L. Vaghi, A. Basagni, E. Magnano, A. Papagni, F. Sedona, C. Di Valentin, S. Agnoli, and F. Bondino

Surface-Confined Polymerization of Halogenated Polyacenes: The Case of Dibromotetracene on Ag(110)

J. Phys. Chem. C, 2016, 120 (9), pp 4909–4918

by C. Di Valentin, L. Ferrighi and G. Fazio

Theoretical Studies of Oxygen Reactivity of Free-Standing and Supported Boron-Doped Graphene

ChemSusChem 2016, 9, 1061

by L. Ferrighi, M. Datteo, G. Fazio and C. Di Valentin

Catalysis under Cover: Enhanced Reactivity at the Interface between (Doped) Graphene and Anatase TiO2

J. Am. Chem. Soc., 2016, 138 (23), pp 7365–737

by G. Fazio, L. Ferrighi, D. Perilli and C. Di Valentin

Computational electrochemistry of doped graphene as electrocatalytic material in fuel cells

Int. J. Quantum Chem. 2016, 116: 1623–1640

by G. Fazio, L. Ferrighi and C. Di Valentin

Photoexcited carriers recombination and trapping in spherical vs faceted TiO2 nanoparticles

Nano Energy 2016, 27, 673–689

2015

by L. Ferrighi and C. Di Valentin

Oxygen reactivity on pure and B-doped graphene over crystalline Cu(111). Effects of the dopant and of the metal support

Surface Science 2015, Volume 634, Pages 68–75

by L. Ferrighi, I. Pìsˇ, T. H. Nguyen, M. Cattelan, S. Nappini, A. Basagni, M. Parravicini, A. Papagni, F. Sedona, E. Magnano, F. Bondino, C. Di Valentin and S. Agnoli

Control of the Intermolecular Coupling of Dibromotetracene on Cu(110) by the Sequential Activation of CBr and CH bonds

Chemistry: A European Journal 2015, Volume 21 (15), Pages 5826–5835

by L. Ferrighi, M. Trioni and C. Di Valentin

Boron, Nitrogen Doped and Co-Doped Graphene on Cu (111): a DFT+vdW Study

J. Phys. Chem. C 2015, Volume 119 (11), Pages 6056–6064

by A. Basagni, L. Ferrighi, M. Cattelan, L. Nicolas, K. Handrup, L. Vaghi, A. Papagni, F. Sedona, C. Di Valentin, S. Agnoli and M. Sambi

On-surface photo-dissociation of C–Br bonds: towards room temperature Ullmann coupling

Chem. Commun., 2015, Volume 51, Pages 12593-12596

by G. Fazio, L. Ferrighi and C. Di Valentin

Spherical versus Faceted Anatase TiO2 Nanoparticles: A Model Study of Structural and Electronic Properties

J. Phys. Chem. C, 2015, 119 (35), pp 20735–20746

2014

by Lara Ferrighi, Martina Datteo and Cristiana Di Valentin.

Boosting Graphene Reactivity with Oxygen by Boron Doping: Density Functional Theory Modeling of the Reaction Path

J. Phys. Chem. C, 2014, 118 (1), Pages 223–230

by Marco Favaro, Stefano Agnoli, Cristiana Di Valentin, Cecilia Mattevi, Mattia Cattelan, Luca Artiglia, Elena Magnano, Federica Bondino, Silvia Nappini and Gaetano Granozzi.

TiO2/graphene nanocomposites from the direct reduction of graphene oxide by metal evaporation

CARBON, 2014, 68, Pages 319–329

by G. Fazio, L. Ferrighi, C. Di Valentin

Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode

Journal of Catalysis, 2014, 318, Pages 203-210

by M. Favaro, L. Ferrighi, G. Fazio, L. Colazzo, C. Di Valentin, C. Durante, F. Sedona, A. Gennaro, S. Agnoli, and G. Granozzi

Single and Multiple Doping in Graphene Quantum Dots: Unraveling the Origin of Selectivity in the Oxygen Reduction Reaction

ACS Catalysis, 2014, 5, Pages 129–144