2021

M. Bartolomei, M. I. Hernández, J. Campos-Martínez, R. Hernández Lamoneda, G. Giorgi

"Permeation of chemisorbed hydrogen through graphene: a flipping mechanism elucidated"

Carbon, (2021) DOI: 10.1016/j.carbon.2021.02.056

S. Bittolo Bon, I. Chiesa, D. Morselli, M. Degli Esposti, P. Fabbri, C. De Maria, T. Foggi Viligiardi, A. Morabito, G. Giorgi, L. Valentini

"Printable smart 3D architectures of regenerated silk on poly(3-hydroxybutyrate-co-3-hydroxyvalerate)"

Mater. Des., 201 (2021) 109492-9.

2020

G. Giorgi, M. Amato, S. Ossicini, X. Cartoixà, E. Canadell, R. Rurali

"Doping of III–V Arsenide and Phosphide Wurtzite Semiconductors"

J. Phys. Chem. C, 124 (2020) 27203–27212.

L Valentini, S Bittolo Bon, G Giorgi

"Engineering Graphene Oxide/Water Interface from First Principles to Experiments for Electrostatic Protective Composites"

Polymers, 12 (2020), 1596-10.

J. Sun, G. Giorgi, M. Palummo, P. Sutter, M. Passacantando, L. Camilli

"A scalable method for thickness and lateral engineering of 2D materials"

ACS Nano, 14 (2020) 4861–4870.

M. Palummo, E. Berrios, D. Varsano, G. Giorgi

"Optical properties of lead-free double perovskites by ab initio excited-state methods"

ACS Energy Lett., 5 (2020) 457–463.

M. Palummo, D. Varsano, E. Berríos, K. Yamashita, G. Giorgi

"Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry"

Energies, 13 (2020) 3516-28 (Invited Review for the Special Issue "Progress in Inorganic Halide Perovskites")

G. Giorgi

"Structural and electronic features of Si/CH3NH3PbI3 interfaces with optoelectronic applicability: Insights from first-principles"

Nano Energy, 67 (2020) 104166-7

2019

Q. Zhang, S. Huang, J. Deng, D. Thrithamarassery Gangadharan, F. Yang, Z. Xu, G. Giorgi, M. Palummo, M. Chaker, D. Ma

"Ice‐Assisted Synthesis of Black Phosphorus Nanosheets as a Metal‐Free Photocatalyst: 2D/2D Heterostructure for Broadband H₂ Evolution"

Adv. Funct. Mater., 29 (2019) 1902486.

L. Valentini, S. Bittolo Bon, N.M. Pugno, M. Hernandez Santana, M. A. López-Manchado, G. Giorgi

"Synergistic icephobic behaviour of swollen nitrile butadiene rubber graphene and/or carbon nanotube composites"

Compos. B Eng., 166 (2019) 352–360.

S. Manzhos, A. Pal, Y. Chen, G. Giorgi

"Effect of organic cation states on electronic properties of mixed organic–inorganic halide perovskite clusters"

Phys. Chem. Chem. Phys., 21 (2019) 8161-8169

2018

G. Giorgi, K. Yamashita, M. Palummo

"Nature of the electronic and optical excitations of Ruddlesden–Popper hybrid organic–inorganic perovskites: the role of the many-body interactions"

J. Phys. Chem. Lett., 9 (2018) 5891–5896.

G. Giorgi, K. Yamashita, M. Palummo

"Two-dimensional optical excitations in the mixed-valence Cs 2 Au 2 I 6 fully inorganic double perovskite"

J. Mater. Chem. C, 6 (2018) 10197-10201.

G. Giorgi, K. Yamashita, H. Segawa

“First-Principles Investigation of the Lewis Acid-Base Adduct Formation at the Methylammonium Lead Iodide Surface”

Phys. Chem. Chem. Phys. 20 (2018), 11183-11195

2017

A. Kubo, G. Giorgi, K. Yamashita

“MgTaO2N Photocatalysts: Perovskite versus Ilmenite Structure. A Theoretical Investigation”

J. Phys. Chem. C, 121 (2017) 27813-27821

D. Varsano, G. Giorgi, K. Yamashita, M. Palummo

“Role of Quantum-Confinement in Anatase Nanosheets”

J. Phys. Chem. Lett., 8 (2017) 3867–3873

J.-i. Fujisawa, T. Eda, G. Giorgi, M. Hanaya

“Visible-to-Near-IR Wide-Range Light Harvesting by Interfacial Charge-Transfer Transitions between TiO2 and p-Aminophenol and Evidence of Direct Electron Injection to the Conduction Band of TiO2”

J. Phys. Chem. C, 121 (2017) 18710–18716

T. Hata, G. Giorgi, K. Yamashita, C. Caddeo, A. Mattoni,

“On the Development of a Classical Interatomic Potential for MAPbBr₃”,

J. Phys. Chem. C, 121 (7), 3724-3733

2016

A. Kubo, G. Giorgi, K. Yamashita,

"Anion Ordering in CaTaO₂N: Structural Impact on the Photocatalytic Activity. Insights from First-Principles”,

Chem. Mater., 29 (2017), 539–545

M. Bartolomei, G. Giorgi,

“A Novel Nanoporous Graphite Based on Graphynes: First-Principles Structure and Carbon Dioxide Preferential Physisorption”,

ACS Appl. Mater. Interfaces, 8 (2016), 27996–28003.

G. Giorgi, T. Yoshihara, K. Yamashita,

"Structural and electronic features of small hybrid organic-inorganic halide perovskite clusters: a theoretical analysis",

Phys. Chem. Chem. Phys., 2016, 18, 27124 - 27132,

Invited paper for the “Physical chemistry of hybrid perovskite solar cells” issue.

T. Hata, G. Giorgi, K. Yamashita,

"The Effects of the Organic–Inorganic Interactions on the Thermal Transport Properties of CH₃NH₃PbI₃" ,

Nano Lett., 16 (2016) 2749–2753.

G. Giorgi, K. Yamashita,

“Zero-Dimensional Hybrid Organic–Inorganic Halide Perovskite Modeling: Insights from First Principles”,

J. Phys. Chem. Lett., 7 (2016) 888–899.

Perspective article.

T. Asami, G. Giorgi, K. Yamashita, P. Belanzoni.

“Study on the Phenomenon Reported “Neutron Generation at Room Temperature in a Cylinder Packed with Titanium Shavings and Pressurized Deuterium Gas” (3).”

JOURNAL OF CONDENSED MATTER NUCLEAR SCIENCE, 18, (2016) 24-35.

2015

G. Giorgi, K. Yamashita,

“Zero-dipole molecular organic cations in mixed organic–inorganic halide perovskites: possible chemical solution for the reported anomalous hysteresis in the current–voltage curve measurements” ,

Nanotechnology, 26 (2015) 442001-16.

(Invited to ‘Perovskite Solar Cells’, Sum & Park Editors, themed issue paper, Topical Review Article)

G. Giorgi, K. Yamashita,

“Organic-Inorganic halide perovskites: an ambipolar class of materials with enhanced photovoltaic performances”,

J. Mater. Chem. A 3 (2015) 8981 – 8991.

(Invited to ‘Perovskite Solar Cells’, Lin, Park, and Li Editors, themed issue paper, Review Article).

M. Bartolomei, E. Carmona-Novillo, G. Giorgi,

"First Principles Investigation of Hydrogen Physical Adsorption on Graphynes' layers",

Carbon, 95 (2015) 1076–1081.

G. Giorgi, K. Yamashita,

“Alternative, lead-free, hybrid organic-inorganic perovskites for solar applications: a DFT analysis”,

Chem Lett. 44 (2015) 826-828.

G. Giorgi, J.-I. Fujisawa, H. Segawa, K. Yamashita

“Organic-Inorganic Hybrid Lead-Iodide Perovskite Featuring Zero-Dipole-Moment Guanidinium Cations: A Theoretical Analysis”

J. Phys Chem C, 119 (2015) 119, 4694–4701. (Editor’s Choice).

H. Kawai, G. Giorgi, A. Marini, K. Yamashita

“The mechanism of slow hot-hole cooling in lead-iodide perovskite: First-principle calculations on electron-phonon carrier lifetimes”

Nano Lett., 2015, 15 (5) 3103–3108

S. Manzhos, G. Giorgi, K. Yamashita

“A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania"

Molecules, (2015) 20, 3371-3388.

2014

M. Bartolomei, E. Carmona-Novillo, M. Hernández, J. Campos-Martínez, F. Pirani, G. Giorgi

“Graphdiyne Pores: 'Ad Hoc' Openings for Helium Separation Applications”

J. Phys. Chem. C, 118 (2014) 29966-29972.

X.-F. Yu, G. Giorgi, H. Ushiyama, K. Yamashita

“First principle study of fast diffusion in Na3P”,

Chem. Phys. Lett. 612 (2014) 129–133.

G. Giorgi, J.-I. Fujisawa, H. Segawa, K. Yamashita

“Cation Role in Structural and Electronic Properties of 3D Organic-inorganic Perovskite Halides: A DFT Analysis”,

J. Phys. Chem. C, 118 (2014) 12176–12183.

Y. Masuda, G. Giorgi, K. Yamashita

“DFT study of anatase derived TiO2 nanosheets/graphene hybrid materials”

Phys. Status Solidi B, 251 (2014) 1471–1479.

(Editor’s choice & JOURNAL BACKCOVER PAGE).

J.-I. Fujisawa, G. Giorgi,

“Lead-iodide nanowire perovskite with methylviologen showing interfacial charge- transfer absorption: a DFT analysis”,

Phys. Chem. Chem. Phys., 16 (2014) 17955-17959.

M. Bartolomei, E. Carmona-Novillo, M. Hernández, J. Campos-Martínez, F. Pirani, G. Giorgi, K. Yamashita,

"The Penetration Barrier of Water through Graphynes' Pores: First-Principles Predictions and Force Field Optimization"

J. Phys. Chem. Lett., 5 (2014) 751–755

2013

G. Giorgi, J.-I. Fujisawa, H. Segawa, K. Yamashita,

“Small Photocarrier Effective Masses Featuring Ambipolar Transport in Methylammonium Lead-Iodide Perovskite: A Density Functional Analysis”,

J. Phys. Chem. Lett., 4 (2013) 4213–4216.

G.Giorgi, P. Belanzoni, T. Asami, K. Yamashita

“On the dual deuterium/deuteron nature of D charge distribution in the Ti host matrix: A DFT analysis”,

Int. J. Hydrogen Energy, 38 (2013) 16477-16484.

S. Manzhos, G. Giorgi

"Bridging the Fields of Solar Cell and Battery Research to Develop High- Performance Anodes for Photoelectrochemical Cells and Metal Ion Batteries"

Challenges, 4 (2013) 116-135.

J.-W. Song, G. Giorgi, K. Yamashita, K. Hirao

“Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis”,

J. Chem. Phys., 138, (2013) 241101.

G. Giorgi, J.I. Fujisawa, H. Segawa, K. Yamashita

“Unravelling Adsorption Mechanism of Aromatic and Aliphatic Diols on TiO2 Surface by Density Functional Theory Analysis”,

Phys. Chem. Chem. Phys., 15 (2013) 9761-7.

2012

G. Giorgi, P. Belanzoni, T. Asami, K. Yamashita

“Neutron generation via the mechanism adsorption of pressurized deuterium on an electron deficient titanium matrix. An MD–DFT combined analysis on the mechanism of the Ti–D bond formation”,

Int. J. Hydrogen Energy, 37 (2012) 18959.

M. Palummo, G. Giorgi, L. Chiodo, A. Rubio, K. Yamashita

“The nature of radiative transitions in TiO2-based nanosheets”,

J. Phys. Chem. C, 116 (2012) 18495

H. Kawai, G. Giorgi, K. Yamashita,

“Impact of short‐range order and clusterization on the bandgap bowing: First‐principles calculations on the electronic properties of metastable (GaAs) 1–x (Ge2) x alloys ”,

Phys. Status Solidi B, 249 (2012) 29 (JOURNAL BACK COVERPAGE).

2011

G. Giorgi, M. Palummo, L. Chiodo, K. Yamashita,

“Excitons at the (001) surface of anatase: Spatial behavior and optical signatures”,

Phys. Rev. B, 84, (2011) 073404.

H. Kawai, G. Giorgi, K. Yamashita,

“Clustering and Octet Rule Violation Impact on Band Gap Bowing: Ab Initio Calculation of the Electronic Properties of (GaAs)1−x(Ge2)x Alloys”,

Chem. Lett., 40 (2011) 770.

G. Giorgi, K. Yamashita,

“Amphoteric behavior of Ge in GaAs: an LDA+U analysis”,

Modelling Simul. Mater. Sci. Eng., 19 (2011) 035001.

G. Giorgi, K. Yamashita,

"Stress analysis of silicon nanosheets with nanotechnological functionalization", in Special Issue on “Nano-Engineered Silicon: Technology and Applications",

Sci. Adv. Mater., 3 (2011) 455.

P. Belanzoni, G. Giorgi, K. Yamashita,

“Functionalization of atomically flat, hydrogen terminated,(1×1) and (2×1)-(1 0 0) silicon surfaces via reaction with 1-alkyne: a DFT study”, in Special Issue on “Nano- Engineered Silicon: Technology and Applications",

Sci. Adv. Mater., 3 (2011) 436.

A. Orbelli Biroli, F. Tessore, M. Pizzotti, C. Biaggi, R. Ugo, S. Caramori, C. Bignozzi, F. De Angelis, G. Giorgi, E. Licandro,

“A Multitechnique Physicochemical Investigation of Various Factors Controlling the Photoaction Spectra and of Some Aspects of the Electron Transfer for a Series of Push–Pull Zn(II) Porphyrins Acting as Dyes in DSSCs”,

J. Phys. Chem. C, 115 (2011) 23170.

2010

G. Giorgi, M. Van Schilfgaarde, A. Korkin, K. Yamashita,

“On the chemical origin of the gap bowing in (GaAs)1-x Ge2x alloys: a combined DFT- QSGW study”,

Nanoscale Res. Lett., 5 (2010) 469.

G.F. Cerofolini, E. Romano, D. Narducci, P. Belanzoni and G. Giorgi

“Assigning chemical configurations to the XPS features observed at pristine (1 0 0) Si surface resulting after etching in HF aqueous solution”,

Appl. Surf. Sci., 256 (2010) 6330.

2009

P. Belanzoni, G. Giorgi, A. Sgamellotti, and G. F. Cerofolini

“Silylene Defect at the Dihydrogen Terminated (100) Si Surface”,

J. Phys. Chem. A, 113 (2009)14375–14388.

G.F. Cerofolini, E. Romano, G. Giorgi, and P. Belanzoni

“Counterintuitive assignment of the lines observed by x-ray photoelectron spectroscopy at the hydrogen-terminated (1 0 0) surface of silicon”,

J. Phys. D: Appl. Phys., 42 225301 (2009).

G. Giorgi, L.R.C. Fonseca, A. Korkin, K. Yamashita

“Impact of the crystal structure of HfO2 on the transport properties of model HfO2/Si/HfO2 silicon-on-insulator field effect transistors: a combined DFT-scattering theory approach”,

Phys. Rev. B, 79, 235208 (2009)

G.F. Cerofolini, G. Giorgi, A. Sgamellotti, P. Belanzoni

“How silylene defects at (100) Si surfaces can account for the anomalous features observed via x-ray photoelectron spectroscopy”,

J. Chem. Phys., 130, 184702 (2009).

2008

G. Giorgi, X. Cartoixà, A. Sgamellotti, R. Rurali

"Mn-doped silicon nanowires: First-principles calculations",

Phys. Rev. B, (2008) 78, 115327.

G. Giorgi, A. Korkin, K. Yamashita

"Zirconium and Hafnium Oxide Interface with Silicon: Computational Study of Stress and Strain Effects",

Comp. Mat. Sci., (2008) 43, 930-937.

2006

C. Coletti, A. Marrone, G. Giorgi, A. Sgamellotti, G.F. Cerofolini, N. Re.

"Nonradical Mechanisms for the Uncatalyzed Thermal Functionalization of Silicon Surfaces by Alkenes and Alkynes: A Density Functional Study",

Langmuir, (2006), 22, 9949-9956.

P. Belanzoni, G. Giorgi, G.F. Cerofolini, A. Sgamellotti.

"The silicon carbonyls revisited: on the existence of a planar Si(CO)4",

Theor. Chem. Acc., (2006), 115, 448-459.

P. Belanzoni, G. Giorgi, G.F. Cerofolini, A. Sgamellotti.

"Planar tetracoordinated silicon in silicon carbonyl complexes: a DFT approach",

J. Phys. Chem. A, (2006) 110, 4582-4591.

P. Belanzoni, G. Giorgi, G.F. Cerofolini.

"Reactivity of silicon carbonyl with ethylene",

Chem. Phys. Lett., 418 (2006) 383-385.

2005

G. Giorgi, P. Belanzoni, G.F. Cerofolini, A. Sgamellotti.

"The existence of atomic-like states of silicon in siloxanic networks: a DFT approach",

Microelect. Eng. 81 (2005) 448-460.

M. Deumal, G. Giorgi, M.A. Robb, M.M. Turnbull, C.P. Landee, J.J. Novoa.

"The Mechanism of Magnetic Interaction in Spin-Ladder Molecular Magnets: A First- Principles, Bottom-Up, Theoretical Study of the Magnetism in the Two-Legged Spin- Ladder Bis(2-amino-5-nitropyridinium) Tetrabromocuprate Monohydrate",

Eur. J. Inorg. Chem., (2005) 4697-4706 (AND JOURNAL COVERPAGE).

P. Belanzoni, G. Giorgi, G.F. Cerofolini, A. Sgamellotti

"Atomic-silicon in siloxanic networks: the nature of the oxo-oxygen-silicon bond",

Inorg. Chem., 44 (2005) 1381-1390.

G.F. Cerofolini, P. Belanzoni, G. Giorgi, A. Sgamellotti

"Theoretical search of atomic-like states of silicon at the surface of thermally grown SiO2 films on silicon surfaces",

Appl. Phys. A, 80 (2005) 1617-1623.

G.F. Cerofolini, C. Galati, G. Giorgi, A. Motta, S. Reina, L. Renna, A. Terrasi

"Nearly flat, terraced, hydrogen terminated, 1X1 (100) silicon prepared by high temperature exposure to H₂",

Appl. Phys. A, 81 (2005) 745-751.

G.F. Cerofolini, C. Galati, S. Reina, L.Renna, G.G. Condorelli, I. L. Fragalà, G. Giorgi, A. Sgamellotti, N. Re,

"Functionalization of atomically flat, dihydrogen terminated, 1X1 (100) silicon via reaction with 1-alkyne",

Appl. Surf. Sci., 246 (2005) 52-67.

2004

P. Belanzoni, G. Giorgi, G.F. Cerofolini

"Atomic-silicon cryptates in siloxanic networks",

Chem. Phys. Lett., 400 (2004) 179-184.

G. Giorgi, F. De Angelis, N. Re, A. Sgamellotti

"A theoretical investigation of the Chalk-Harrod and modified Chalk-Harrod mechanisms involved in hybrid integrated circuit building."

Special Issue on Computational Chemistry and Molecular Dynamics,

Future Generation Computer System, 20 (2004) 781-791.

2003

G. Giorgi, F. De Angelis, N. Re, A. Sgamellotti

"A density functional study on the Pt(0)-catalysed hydrosilylation of ethylene",

J. Mol. Struct. (THEOCHEM), 623 (2003) 277-288.

2002

G. Giorgi, F. De Angelis, N.Re, A. Sgamellotti

"Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density study",

Chem. Phys. Lett., 364, (1-2), 2002, pp 87-92