Publications

Atomistic simulations of gold surface functionalization for nanoscale biosensors applications,
S. Dutta, L. Bellucci, M. Agostini, M. Gagliardi, S. Corni, M. Cecchini, and G. Brancolini,
Nanotechnology 32, 095702 (2021); doi: 10.1088/1361-6528/abc6dc

A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures,
S.M.V. Pinto, N. Tasinato, V. Barone, L. Zanetti-Polzi, and I. Daidone,
J. Chem. Phys. 154, 084105 (2021); doi: 10.1063/5.0038913

Challenges in Controlled Thermal Deposition of Organic Diradicals,
T. Junghoefer, N.M. Gallagher, K. Kolanji, E. Giangrisostomi, R. Ovsyannikov, T. Chassé, M. Baumgarten, A. Rajca, A. Calzolari, and M.B. Casu,
Chem. Mater. 33, 6, 2019–2028 (2021); doi: 10.1021/acs.chemmater.0c03880

Deterministic synthesis of Cu9S5 flakes assisted by single-layer graphene arrays,
A. Portone, L. Bellucci, D. Convertino, F. Mezzadri, G. Piccinini, M.A. Giambra, V. Miseikis, F. Rossi, C. Coletti, and F. Fabbri,
Nanoscale Adv. 5, (2021); doi: 10.1039/D0NA00997K

Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations,
F. Tavanti, A. Pedone, and M.C. Menziani,
Int. J. Mol. Sci. 22 (1), 26 (2021); doi: 10.3390/ijms22010026

In Silico design, building and gas adsorption of nano-porous graphene scaffolds,
L. Bellucci, F. Delfino, and V. Tozzini,
Nanotechnology 32 (4), 045704 (2021); doi: 10.1088/1361-6528/abbe57

Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure,
C. Cardoso, G. Avvisati, P. Gargiani, M. Sbroscia, M.S. Jagadeesh, C. Mariani, D.A. Leon, D. Varsano, A. Ferretti, and M.G. Betti,
Phys. Rev. Materials 5, 014405 (2021); doi: 10.1103/PhysRevMaterials.5.014405

Molecular Dynamics Simulations of a Catalytic Multivalent Peptide–Nanoparticle Complex,
S. Dutta, S. Corni, and G. Brancolini,
Int. J. Mol. Sci. 22 (7), 3624 (2021); doi: 10.3390/ijms22073624

Multiple exciton generation in isolated and interacting silicon nanocrystals,
I. Marri and S. Ossicini,
Nanoscale 13, 12119 (2021); doi: 10.1039/D1NR01747K

Narrowing of d bands of FeCo layers intercalated under graphene,
D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D.A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M.G. Betti,
Appl. Phys. Lett. 118, 121602  (2021); doi: 10.1063/5.0047266

New 1,3-Disubstituted Benzo[h]Isoquinoline Cyclen-Based Ligand Platform: Synthesis, Eu3+ Multiphoton Sensitization and Imaging Applications,
S. Di Pietro, D. Iacopini, B. Storti, R. Nifosì, V. Di Bussolo, M. Pineschi, A. Moscardini, G. Signore, and R. Bizzarri,
Molecules  26 (1), 58  (2021); doi: 10.3390/molecules26010058

Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach,
A. Guandalini, C. Cocchi, S. Pittalis, A. Ruini, and C. A. Rozzi,
Phys. Chem. Chem. Phys. 23, 10059-10069 (2021); doi: 10.1039/D0CP04958A

Photoluminescence emission induced by localized states in halide-passivated colloidal two-dimensional WS2 nanoflakes,
R. Mastria, A. Loiudice, J. Vávra, C. Nobile, R. Scarfiello, P. D. Cozzoli, A. Kovtun, A. Liscio, N. Sestu, D. Marongiu, F. Quochi, R. Buonsanti, M. Saba, A. Calzolari, and A. Rizzo,
J. Mater. Chem. C 9, 2398-2407 (2021); doi: 10.1039/D0TC05285J

Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation,
L. Zanetti-Polzi, R. Djemili, S. Durot, V. Heitz, I. Daidone, and B. Ventura,
Chem. A Eu. Jour. 72 (26), 17514-17524 (2020); doi: 10.1002/chem.202003151

Controlling the TiN Electrode Work Function at the Atomistic Level: A First Principles Investigation,
A. Calzolari and A. Catellani,
IEEE Access 8, 156308-156313 (2020); doi: 10.1109/ACCESS.2020.3017726

Cooperative protein–solvent tuning of proton transfer energetics: carbonic anhydrase as a case study,
L. Zanetti-Polzi, M. Aschi, and I. Daidone,
Phys. Chem. Chem. Phys. 22, 19975-19981 (2020); doi: 10.1039/D0CP03652H

Density-Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms,
T. Gould and S. Pittalis,
Australian Journal of Chemistry 73(8), 714-723 (2020); doi: 10.1071/CH19504

Dynamics and structural communication in the ternary complex of fully phosphorylated V2 vasopressin receptor, vasopressin, and β-arrestin 1,
L. Bellucci, A. Felline, and F. Fanelli, Biochimica et Biophysica Acta (BBA) – Biomembranes 1862(9), 183355 (2020); doi: 10.1016/j.bbamem.2020.183355

Editorial: Multiscale Modeling From Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations,
G. Palermo, A.M.J.J. Bonvin, M. Dal Peraro, R.E. Amaro, and V. Tozzini,
Front Mol Biosci 7, 9035-9044 (2020); doi: 10.1021/acs.jpcc.0c00350

Efficient molecule discrimination in electron microscopy through an optimized orbital angular momentum sorter,
F. Troiani, E. Rotunno, S. Frabboni, R. B. G. Ravelli, P. J. Peters, E. Karimi, and V. Grillo,
Phys. Rev. A 102, 043510 (2020); doi: 10.1103/PhysRevA.102.043510

Empty electron states in cobalt-intercalated graphene,
A. Calloni, G. Bussetti, G. Avvisati, M.S. Jagadeesh, D. Pacilè, A. Ferretti, D. Varsano, C. Cardoso, L. Duò, F. Ciccacci, and M.G. Betti,
J. Chem. Phys. 153, 214703  (2020); doi: 10.1063/5.0021814

Ensemble Density Functional Theory: Insight from the Fluctuation-Dissipation Theorem,
T. Gould, G. Stefanucci, and S. Pittalis,
Phys. Rev. Lett. 125, 233001  (2020); doi: 10.1103/PhysRevLett.125.233001

Evolutionary Switches Structural Transitions via Coarse-Grained Models,
F. Delfino, Y. Porozov, E. Stepanov, G. Tamazian, and V. Tozzini,
Journal of Computational Biology 27(2), 189-199 (2020); doi: 10.1039/d0sc04942e

Extremely Efficient Photocurrent Generation in Carbon Nanotube Photodiodes Enabled by a Strong Axial Electric Field,
D.R. McCulley, M.J. Senger, A. Bertoni, V. Perebeinos, and E.D. Minot,
Nano Lett. 20 (1), 433–440 (2020); doi: 10.1021/acs.nanolett.9b04151

Fully Atomistic Multiscale Approach for pKa Prediction,
L. Zanetti-Polzi, I. Daidone, and A. Amadei,
J. Phys. Chem. B 124, 23, 4712–4722 (2020); doi: 10.1021/acs.jpcb.0c01752

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry,
M. Palummo, D. Varsano, E. Berríos, K. Yamashita, and G. Giorgi,
Energies 13 (14), 3516 (2020); doi: 10.3390/en13143516

Modeling amino-acid side chain infrared spectra: the case of carboxylic residues,
S.M. Vieira Pinto, N. Tasinato, V. Barone, A. Amadei, L. Zanetti-Polzi, and I. Daidone,
Phys. Chem. Chem. Phys. 22, 3008-3016 (2020); doi: 10.1039/C9CP04774C

Protein-Mutation-Induced Conformational Changes of the DNA and Nuclease Domain in CRISPR/Cas9 Systems by Molecular Dynamics Simulations,
A. Ray and R. Di Felice,
J. Phys. Chem. B 124 (11), 2168–2179 (2020); doi: 10.1021/acs.jpcb.9b07722

Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures,
I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini,
Phys. Chem. Chem. Phys. 22, 25593 (2020); doi: 10.1039/D0CP04013D

Surface Effects on Pyrene Luminescence Excitation,
J.R. Ritter, M.J. Caldas, T.J. da Silva, A. Calzolari, and M.D. McCluskey,
ACS Appl. Electron. Mater. 2 (9), 2806–2812 (2020); doi: 10.1021/acsaelm.0c00482

Tailoring the plasmonic properties of metals: The case of substoichiometric titanium nitride,
A. Catellani, P. D’Amico, and A. Calzolari,
Phys Rev Mat 4, 015201 (2020); doi: 10.1103/PhysRevMaterials.4.015201

Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules,
J. Krumland, A.M. Valencia, S. Pittalis, C.A. Rozzi, and C. Cocchi,
J. Chem. Phys. 153, 054106 (2020); doi: 10.1063/5.0008194

Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopyural Distortion,
N. Cavani, M. De Corato, A. Ruini, D. Prezzi, E. Molinari, A. Lodi Rizzini, A. Rosi, R. Biagi, V. Corradini, X.Y. Wang, X. L. Feng, A. Narita, K. Mullen, and V. De Renzi,
Nanoscale 12, 19681-19688 (2020): doi: 10.1039/D0NR05763K

III-V semicondutor nanostructures and iontronics: InAs nanowire-based electric double layer field effect transistors,
D. Prete, J. Lieb, V. Demontis, L. Bellucci, V. Tozzini, D. Ercolani, V. Zannier, L. Sorba, S. Ono, F. Beltram, B. Sacépé, and F. Rossella,
AIP Conference Proceedings 2145, 020003 (2019); doi: 10.1063/1.5123564

Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory,
T. Gould, S. Pittalis, J. Toulaouse, E. Kraisler, and L. Kronik,
Phys. Chem. Chem. Phys. 21, 19805-19815 (2019); doi: 10.1039/C9CP03633D

Augmented band gap tunability in indium-doped zinc sulfide nanocrystals,
E. Della Gaspera,  J. Griggs, T. Ahmed, S. Walia, E.L.H. Mayes, A. Calzolari, A. Catellani, and  J. van Embden,
Nanoscale 11, 3154-3163 (2019); doi: 10.1039/C8NR08830F

Building Minimalist Models for Functionalized Metal Nanoparticles,
G. Brancolini and V. Tozzini,
Front. Mol. Biosci. 6, 50 (2019); doi: 10.3389/fmolb.2019.00050

Coulomb and exchange interaction effects on the exact two-electron dynamics in the Hong-Ou-Mandel interferometer based on Hall edge states,
L. Bellentani, P. Bordone, X. Oriols, and A. Bertoni,
Phys. Rev. B 99, 245415 (2019); doi: 10.1103/PhysRevB.99.245415

Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States,
T. Gould and S. Pittalis,
Phys. Rev. Lett. 123, 016401 (2019); doi: 10.1103/PhysRevLett.123.016401

Enhanced Rashba spin-orbit coupling in core-shell nanowires by the interfacial effect,
P. Wójcik, A. Bertoni, and G. Goldoni,
Appl. Phys. Lett. 114, 073102 (2019); doi: 10.1063/1.5082602

Evidence of a Thermodynamic Ramp for Hole Hopping to Protect a Redox Enzyme from Oxidative Damage,
L. Zanetti-Polzi, I. Daidone, and S. Corni,
J. Phys. Chem. Lett. 10 (7), 1450–1456 (2019); doi: 10.1021/acs.jpclett.9b00403

From the buffer layer to graphene on silicon carbide: exploring morphologies by computer modeling,
L. Bellucci, T. Cavallucci, and V. Tozzini,
Frontiers in Materials 6, 198 (2019); doi: 10.3389/fmats.2019.00198

Fundamental gaps of quantum dots on the cheap,
A. Guandalini, C.A. Rozzi, E. Räsänen, and S. Pittalis,
Phys. Rev. B 99, 125140 (2019); doi: 10.1103/PhysRevB.99.125140

Interconnecting Flexibility, Structural Communication, and Function in RhoGEF Oncoproteins,
A. Felline, L. Belmonte, F. Raimondi, L. Bellucci, and F. Fanelli,
J. Chem. Inf. Model. 59 (10), 4300–4313 (2019); doi: 10.1021/acs.jcim.9b00271

Interfacing a Potential Purely Organic Molecular Quantum Bit with a Real-Life Surface,
F. Ciccullo, A. Calzolari, K. Bader, P. Neugebauer, N.M. Gallagher, A. Rajca, J. van Slageren, and M.B. Casu,
ACS Appl. Mater. Interfaces 11 (1), 1571–1578 (2019); doi: 10.1021/acsami.8b16061

Interplay between interlayer exchange and stacking in CrI3 bilayers, D. Soriano, C. Cardoso, and J. Fernández-Rossier,
Solid State Comm. 299, 113662 (2019); doi: 10.1016/j.ssc.2019.113662

Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates,
M. Guerrini, C. Cocchi, A. Calzolari, D. Varsano, and S. Corni,
J. Phys. Chem. C 123 (11), 6831–6838 (2019); doi: 10.1021/acs.jpcc.8b11709

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set,
N. Colonna, N.L. Nguyen, A. Ferretti, and N. Marzari,
J. Chem. Theory Comput. 15 (3), 1905–1914 (2019); doi: 10.1021/acs.jctc.8b00976

Lipid-Conjugated Rigidochromic Probe Discloses Membrane Alteration in Model Cells of Krabbe Disease,
G. Abbandonato, B. Storti, I. Tonazzini, M. Stöckl, V. Subramaniam, C. Montis, R. Nifosì, M. Cecchini, G. Signore, and R. Bizzarri,
Bioph. J. 116 (3), 477-486 (2019); doi: 10.1016/j.bpj.2018.11.3141

Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin,
G. Brancolini, H. Lopez, S. Corni, and V. Tozzini,
Int. J. Mol. Sci. 20 (16), 3866 (2019); doi: 10.3390/ijms20163866

Manipulation of spin cluster qubits by electric field induced modulation of exchange coupling, g-factor, and axial anisotropy,
F. Troiani,
Phys. Rev. B 100, 155424 (2019); doi: 10.1103/PhysRevB.100.155424

Multiscale modeling of proteins interaction with functionalized nanoparticles,
G. Brancolini and V. Tozzini,
C. Opinion in Colloid & Interface Science 41, 66-73 (2019); doi: 10.1016/j.cocis.2018.12.001

Multiwavelength Raman spectroscopy of ultranarrow nanoribbons made by solution-mediated bottom-up approach,
D. Rizzo, D. Prezzi, A. Ruini, V. Nagyte, A. Keerthi, A. Narita, U. Beser, F.G. Xu, Y.Y, Mai, X.L. Feng, K. Mullen, E. Molinari, and C. Casiraghi,
Phys. Rev. B 100, 045406 (2019); doi: 10.1103/PhysRevB.100.045406

Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model, G. Gil, S. Pipolo, A. Delgado, C.A. Rozzi, and S. Corni,
J. Chem. Theory Comput. 15 (4), 2306–2319 (2019); doi: 10.1021/acs.jctc.9b00010

Polychromatic emission in a wide energy range from InP-InAs-InP multi-shell nanowires, S. Battiato, S. Wu, V. Zannier, A. Bertoni, G. Goldoni, A. Li, S. Xiao, X.D. Han, F. Beltram, L. Sorba, X. Xu, and F. Rossella,
Nanotechnology 30, 194004 (2019); doi: 10.1088/1361-6528/aafde4

Quantifying the Plasmonic Character of Optical Excitations in a Molecular J-Aggregate, M. Guerrini, A. Calzolari, D. Varsano, and S. Corni,
J. Chem. Theory Comput. 15 (5), 3197–3203 (2019); doi: 10.1021/acs.jctc.9b00220

Readout of a weakly coupled qubit through the use of an auxiliary mode, F. Troiani,
Phys. Lett. A 383 (14), 1536-1542 (2019); doi: 10.1016/j.physleta.2019.02.016

Structural Transition States Explored With Minimalist Coarse Grained Models: Applications to Calmodulin,
F. Delfino, Y. Porozov, E. Stepanov, G. Tamazian, and V. Tozzini, Front. Mol. Biosci. 6, 104 (2019); doi: 10.3389/fmolb.2019.00104

The interaction of peptides and proteins with nanostructures surfaces: a challenge for nanoscience,
G. Brancolini, L. Bellucci, M.C. Maschio, R. Di Felice, and S. Corni,
C. Opinion in Colloid & Interface Science 41, 86–94 (2019); doi: 10.1016/j.cocis.2018.12.003

The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation,
R. Nifosì, B. Mennucci, and C. Filippi,
Phys Chem Chem Phys 21, 18988-18998 (2019); doi: 10.1039/C9CP03722E

Tip-Enhanced Infrared Difference-Nanospectroscopy of the Proton Pump Activity of Bacteriorhodopsin in Single Purple Membrane Patches, V. Giliberti, R. Polito, E. Ritter, M. Broser, P. Hegemann, L. Puskar, U, Schade, L. Zanetti-Polzi, I. Daidone, S. Corni, F. Rusconi, P. Biagioni, L. Baldassarre, and M. Ortolani,
Nano Lett. 19 (5), 3104–3114 (2019); doi: 10.1021/acs.nanolett.9b00512

Adsorption Mechanisms of Nucleobases on the Hydrated Au(111) Surface, M. Rosa, R. Di Felice, and S. Corni,
Langmuir 34 (49), 14749–14756 (2018); doi: 10.1021/acs.langmuir.8b00065

Angle-resolved photoemission spectroscopy from first-principles quantum Monte Carlo, M. BarboriniS. Sorella, M. Rontani, and  S. Corni,
J. Chem. Phys. 149, 154102  (2018); doi: 10.1063/1.5038864

A shortcut to gradient-corrected magnon dispersion: exchange-only case, F.G. Eich, S. Pittalis, and G. Vignale ,
Eur. Phys. J. B 91, 173 (2018); doi: 10.1140/epjb/e2018-90253-y

Bandgap Engineering of Graphene Nanoribbons by Control over Structural Distortion,
Y.B. Hu, P. Xie, M.De Corato, A. Ruini, S. Zhao, F. Meggendorfer, L.A. Straaso, L. Rondin, P. Simon, J. Li, J.J. Finley, M.R. Hansen, J.S. Lauret, E. Molinari, X.L. Feng, J.V. Barth, C.A. Palma, D. Prezzi, K. Mullen, and A. Narita,
J. Am. Chem. Soc. 140, 7803-7809 (2018); doi: 10.1021/jacs.8b02209

Bonds, lone pairs, and shells probed by means of on-top dynamical correlations,
S. Pittalis, D. Varsano, A. Delgado, and C.A. Rozzi ,
Eur. Phys. J. B 91, 187 (2018); doi: 10.1140/epjb/e2018-90143-4

Breathing bands due to molecular order in CH3NH3PbI3,
M. Wierzbowska, J.J. Meléndez, and D. Varsano,
Comp Mat Sc 142, 361-371 (2018); doi: 10.1016/j.commatsci.2017.10.039

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory,
T. GouldL. Kronik, and S. Pittalis,
J. Chem. Phys. 148, 174101 (2018); doi: 10.1063/1.5022832

Citrate stabilized gold nanoparticles interfere with amyloid fibril formation: D76N and ΔN6 β2-microglobulin variants,
G. Brancolini,  M.C. Maschio, C. Cantarutti, A. Corazza, F. Fogolari, V. Bellotti, S. Corni, and  G. Esposito,
Nanoscale 10, 4793-4806 (2018); doi: 10.1039/C7NR06808E

Classical and quantum dynamics of indirect excitons driven by surface acoustic waves,
F. Grasselli, A. Bertoni, and G. Goldoni,
Phys. Rev. B 98, 165407 (2018); doi: 10.1103/PhysRevB.98.165407

Collective Mode Mining from Molecular Dynamics Simulations: A Comparative Approach,
V.D. Camiola and V. Tozzini,
Int J Comp Meth 15 (39, 1850108 (2018); doi: 10.1142/S0219876218501086

Colloidal Au/iron oxide nanocrystal heterostructures: magnetic, plasmonic and magnetic hyperthermia properties,
F. Vita, C. Innocenti, A. Secchi, F. Albertini, V. Grillo, A. Fiore, P.D. Cozzoli, and  C. de Julián Fernández,
J. Mater. Chem. C 6, 12329-12340 (2018); doi: https://doi.org/10.1039/C8TC01788C

Conflicting effect of chemical doping on the thermoelectric response of ordered PEDOT aggregates,
L. Cigarini, A. Ruini, A. Catellani, and A. Calzolari,
Phys. Chem. Chem. Phys. 20, 5021-5027 (2018); doi: 10.1039/C7CP07898F

Controlling the Plasmonic Properties of Ultrathin TiN Films at the Atomic Level,
D. Shah, A. Catellani, H. Reddy, N. Kinsey, V. Shalaev, A. Boltasseva, and A. Calzolari,
ACS Photonics 5 (7), 2816–2824 (2018); doi: 10.1021/acsphotonics.7b01553

Doping and oxidation effects under ambient conditions in copper surfaces: a “real-life” CuBe surface,
M. Glaser, F. Ciccullo, E. Giangrisostomi, R. Ovsyannikov, A. Calzolari,  and  M.B. Casu,
J. Mater. Chem. C 6, 2769-2777 (2018); doi: 10.1039/C7TC04983H

Dynamics and Hall-edge-state mixing of localized electrons in a two-channel Mach-Zehnder interferometer,
L. Bellentani, A. Beggi, P. Bordone, and A. Bertoni,
Phys. Rev. B 97, 205419 (2018); doi: 10.1103/PhysRevB.97.205419

Effects of spin-orbit coupling on the optical response of a material,
T.Y. Kim, A. Ferretti, and C.-H. Park,
Phys. Rev. B 98, 245410 (2018); doi: 10.1103/PhysRevB.98.245410

Emerging materials for tailorable nanophotonic devices,
Z. Wang, D. Shah, K. Chaudhuri, A. Cattelani, M. Alhabeb, H. Reddy, X. Meng, S.I. Azzam, N. Kinsey, A. V. Kildishev, Y. L. Kim, V.M. Shalaev, A. Calzolari, Y. Gogotsi, and A. Boltasseva, 12th Int Congr Artificial Materials for Novel Wave Phenomena (Metamaterials), 58-60 (2018); doi: 10.1109/MetaMaterials.2018.8534052

Excitons in Core–Shell Nanowires with Polygonal Cross Sections,
A. Sitek, M. Urbaneja Torres, K. Torfason, V. Gudmundsson, A. Bertoni, and A. Manolescu,
Nano Lett. 18 (4), 2581–2589 (2018); doi: 10.1021/acs.nanolett.8b00309

Hybridized electronic states between CdSe nanoparticles and conjugated organic ligands: A theoretical and ultrafast photo-excited carrier dynamics study,
T. Virgili, A. Calzolari, I. Suárez López, A. Ruini, A. Catellani, B. Vercelli, and F. Tassone,
Nano Res. 11, 142–150  (2018); doi: 10.1007/s12274-017-1613-4

Intrinsic structural and electronic properties of the Buffer Layer on Silicon Carbide unraveled by Density Functional Theory,
T. Cavallucci and V. Tozzini,
Sci Rep 8, 13097 (2018); doi: 10.1038/s41598-018-31490-7

Koopmans-Compliant Spectral Functionals for Extended Systems,
N.L. Nguyen, N. Colonna, A. Ferretti, and N. Marzari,
Phys. Rev. X 8, 021051 (2018); doi: 10.1103/PhysRevX.8.021051

Microwave dual-mode resonators for coherent spin-photon coupling,
C. Bonizzoni, F. Troiani, A. Ghirri, and M. Affronte,
J of Applied Phys 124, 194501  (2018); doi: 10.1063/1.5050869

Probing quantum coherence in ultrafast molecular processes: An ab initio approach to open quantum systems,
E. CocciaF. Troiani, and  S. Corni,
J. Chem. Phys. 148, 204112 (2018); doi: 10.1063/1.5022976

Quantum metrology at level anticrossing,
L. Ghirardi, I. Siloi, P. Bordone, F. Troiani, and M.G.A. Paris,
Phys. Rev. A 97, 012120 (2018); doi: 10.1103/PhysRevA.97.012120

Quantum modeling of ultrafast photoinduced charge separation,
C.A. Rozzi, F. Troinani, and I. Tavernelli,
J. Phys.: Condens. Matter 30 013002(2018); doi: 10.1088/1361-648X/aa948a

Role of Gln222 in Photoswitching of Aequorea Fluorescent Proteins: A Twisting and H-Bonding Affair?, B. Storti, E. Margheritis, G. Abbandonato, G. Domenichini, J. Dreier, I. Testa, G. Garau, R. Nifosì, and R. Bizzarri, ACS Chem. Biol. 13 (8), 2082–2093 (2018); doi: 10.1021/acschembio.8b00267

Screening in Orbital-Density-Dependent Functionals,
N. Colonna, N.L. Nguyen, A. Ferretti, and N. Marzari,
J. Chem. Theory Comput. 14 (5), 2549–2557 (2018); doi: 10.1021/acs.jctc.7b01116

Solid-State Effects on the Optical Excitation of Push–Pull Molecular J-Aggregates by First-Principles Simulations,
Mi. Guerrini, A. Calzolari, and S. Corni,
CS Omega 3 (9), 10481–10486 (2018); doi: 10.1021/acsomega.8b01457

Superlubricity of epitaxial monolayer WS2 on graphene,
H. Büch, A. Rossi, S. Forti, D. Convertino, V. Tozzini, and C. Coletti,
Nano Research 11, 5946–5956 (2018); doi: 10.1007/s12274-018-2108-7

Termini effects on the optical properties of graphene nanoribbons,
C. Cardoso, A. Ferretti, and D. Prezzi,
Eur. Phys. J. B 91, 286 (2018); doi: 10.1140/epjb/e2018-90179-4

Thermally Activated Delayed Fluorescence Mediated through the Upper Triplet State Manifold in Non-Charge-Transfer Star-Shaped Triphenylamine–Carbazole Molecules,
P. Pander, R. Motyka, P. Zassowski, M.K. Etherington, D. Varsano, T.J. da Silva, M.J. Caldas, P. Data, and A.P. Monkman,
J. Phys. Chem. C 122 (42), 23934–23942 (2018); doi: 10.1021/acs.jpcc.8b07610

Tuning Hydrogen Adsorption on Graphene by Gate Voltage,
Y. Mrata, A. Calzolari, and S. Heun,
J. Phys. Chem. C 122 (21), 11591–11597 (2018); doi: 10.1021/acs.jpcc.8b03627

Tuning Rashba spin-orbit coupling in homogeneous semiconductor nanowires,
P. Wójcik, A. Bertoni, and G. Goldoni,
Phys. Rev. B 97, 165401 (2018); doi: 10.1103/PhysRevB.97.165401

Universal Quantum Magnetometry with Spin States at Equilibrium,
F. Troiani and M.G.A. Paris,
Phys. Rev. Lett. 120, 260503 (2018); doi: 10.1103/PhysRevLett.120.260503

Unraveling localized states in quasi free standing monolayer graphene by means of Density Functional Theory,
T. Cavallucci, Y. Murata, M. Takamura, H. Hibino, S. Heun, and V. Tozzini,
Carbo 130, 466-474 (2018); doi: 10.1016/j.carbon.2018.01.027

VO2 as a natural optical metamaterial,
M. Eaton, A. Catellani, and A. Calzolari,
Optics Express 26 (5), 5342-5357 (2018); doi: 10.1364/OE.26.005342

Advanced capabilities for materials modelling with Quantum ESPRESSO,
P. Giannozzi et al.,
J. Phys. Condens. Matter 29, 465901 (2017); doi: 10.1088/1361-648X/aa8f79