Publications

2024

2023

1.	A first-principles study of self-healing binders for next-generation Si-based lithium-ion batteries Maji R., Salvador M.A., Ruini A., Magri R., Degoli E. Materials Today Chemistry 29; 101474 (2023). DOI 10.1016/j.mtchem.2023.101474
2.	A HydroDynamic Model for Trap-Assisted Tunneling Conduction in Ovonic Devices Buscemi F., Piccinini E., Vandelli L., Nardi F., Padovani A., Kaczer B., Garbin D., Clima S., Degraeve R., Kar G.S., Tavanti F., Slassi A., Calzolari A., Larcher L. IEEE Transactions on Electron Devices (2023). DOI 10.1109/TED.2023.3242229
3.	A Perspective on Sustainable Computational Chemistry Software Development and Integration Di Felice R., Mayes M.L., Richard R.M., Williams-Young D.B., Chan G.K.L., de Jong W.A., Govind N., Head-Gordon M., Hermes M.R., Kowalski K., Li X., Lischka H., Mueller K.T., Mutlu E., Niklasson A.M.N., Pederson M.R., Peng B., Shepard R., Valeev E.F., van Schilfgaarde M., Vlaisavljevich B., Windus T.L., Xantheas S.S., Zhang X., Zimmerman P.M. Journal of Chemical Theory and Computation (2023). DOI 10.1021/acs.jctc.3c00419
4.	A statistical mechanical model of supercooled water based on minimal clusters of correlated molecules Daidone I., Foffi R., Amadei A., Zanetti-Polzi L. The Journal of chemical physics 159 (2023). DOI 10.1063/5.0157505
5.	Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions Poncé S., Royo M., Gibertini M., Marzari N., Stengel M. Physical Review Letters 13; 166301 (2023). DOI 10.1103/PhysRevLett.130.166301
6.	Advances in ultrafast plasmonics Koya A.N., Romanelli M., Kuttruff J., Henriksson N., Stefancu A., Grinblat G., De Andres A., Schnur F., Vanzan M., Marsili M., Rahaman M., Viejo Rodríguez A., Tapani T., Lin H., Dana B.D., Lin J., Barbillon G., Proietti Zaccaria R., Brida D., Jariwala D., Veisz L., Cortés E., Corni S., Garoli D., Maccaferri N. Applied Physics Reviews 10; 021318 (2023). DOI 10.1063/5.0134993
7.	aflow.org: A web ecosystem of databases, software and tools Esters M., Oses C., Divilov S., Eckert H., Friedrich R., Hicks D., Mehl M.J., Rose F., Smolyanyuk A., Calzolari A., Campilongo X., Toher C., Curtarolo S. Computational Materials Science 216; 111808 (2023). DOI 10.1016/j.commatsci.2022.111808
8.	An insight into hypothesized biological mechanisms contributing to the Flash effect Del Debbio F., Bertilacchi M.S., Gonnelli A., Da Pozzo E., Tozzini V., Martini C., Capaccioli S., Costa B. Frontiers in Physics 11; 1201708 (2023). DOI 10.3389/fphy.2023.1201708
9.	Aptamer-based gold nanoparticle aggregates for ultrasensitive amplification-free detection of PSMA Matteoli G., Luin S., Bellucci L., Nifosì R., Beltram F., Signore G. Scientific Reports (13); 19926 (2023). DOI 10.1038/s41598-023-46974-4
10.	Author Correction: Multiple antiferromagnetic phases and magnetic anisotropy in exfoliated CrBr3 multilayers (Nature Communications, (2023), 14, 1, (4969), 10.1038/s41467-023-40723-x) Yao F., Multian V., Wang Z., Ubrig N., Teyssier J., Wu F., Giannini E., Gibertini M., Gutiérrez-Lezama I., Morpurgo A.F. Nature Communications 14; 5771 (2023). DOI 10.1038/s41467-023-41613-y
11.	Deconstructing Electrostatics of Functionalized Metal Nanoparticles from Molecular Dynamics Simulations Bini M., Tozzini V., Brancolini G. Journal of Physical Chemistry B (127); 8226-8241 (2023). DOI 10.1021/acs.jpcb.3c03481
12.	Deterministic organic functionalization of monolayer graphene via high resolution surface engineering Basta L., Bianco F., Moscardini A., Fabbri F., Bellucci L., Tozzini V., Heun S., Veronesi S. Journal of Materials Chemistry C 11; 2630-2639 (2023). DOI 10.1039/d2tc04168e
13.	Device-to-Materials Pathway for Electron Traps Detection in Amorphous GeSe-Based Selectors Slassi A., Medondjio L.S., Padovani A., Tavanti F., He X., Clima S., Garbin D., Kaczer B., Larcher L., Ordejón P., Calzolari A. Advanced Electronic Materials (2023). DOI 10.1002/aelm.202201224
14.	Dielectric response and excitations of hydrogenated free-standing graphene Betti M.G., Marchiani D., Tonelli A., Sbroscia M., Blundo E., De Luca M., Polimeni A., Frisenda R., Mariani C., Jeong S., Ito Y., Cavani N., Biagi R., Gillespie P.N.O., Hernandez Bertran M.A., Bonacci M., Molinari E., De Renzi V., Prezzi D. Carbon Trends 12; 100274 (2023). DOI 10.1016/j.cartre.2023.100274
15.	Distinguishing Different Stackings in Layered Materials via Luminescence Spectroscopy Zanfrognini M., Plaud A., Stenger I., Fossard F., Sponza L., Schué L., Paleari F., Molinari E., Varsano D., Wirtz L., Ducastelle F., Loiseau A., Barjon J.
16.	Physical review letters 131, 206902 (2023). DOI 10.1103/PhysRevLett.131.206902 Effect of uniaxial strain on the excitonic properties of monolayer C3 N: A symmetry-based analysis Zanfrognini M., Spallanzani N., Bonacci M., Molinari E., Ruini A., Caldas M.J., Ferretti A., Varsano D. Physical Review B 107, 045430 (2023). DOI 10.1103/PhysRevB.107.045430
17.	Efficient full frequency GW for metals using a multipole approach for the dielectric screening Leon D.A., Ferretti A., Varsano D., Molinari E., Cardoso C. Physical Review B 107, 155130 (2023). DOI 10.1103/PhysRevB.107.155130
18.	Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential Guandalini A., D’Amico P., Ferretti A., Varsano D. npj Computational Materials 9, 44 (2023). DOI 10.1038/s41524-023-00989-7
19.	Electronic Excited States in Extreme Limits via Ensemble Density Functionals Gould T., Kooi D.P., Gori-Giorgi P., Pittalis S. Physical Review Letters 130, 106401 (2023). DOI 10.1103/PhysRevLett.130.106401
20.	Enhanced connectivity and mobility in liquid water: Implications for the high density liquid structure and its onset Faccio C., Di Fonte N., Daidone I., Zanetti-Polzi L. Journal of Molecular Liquids 392, 123425 (2023). DOI 10.1016/j.molliq.2023.123425
21.	Excited-state normal-mode analysis: The case of porphyrins Rukin P., Prezzi D., Rozzi C.A. Journal of Chemical Physics 159, 244103 (2023). DOI 10.1063/5.0173336
22.	Excitonic Effects in Energy-Loss Spectra of Freestanding Graphene Guandalini A., Senga R., Lin Y.C., Suenaga K., Ferretti A., Varsano D., Recchia A., Barone P., Mauri F., Pichler T., Kramberger C. Nano Letters (2023). DOI 10.1021/acs.nanolett.3c03863
23.	Expansion of the Materials Cloud 2D Database Campi D., Mounet N., Gibertini M., Pizzi G., Marzari N. ACS Nano 17, 11268-11278 (2023). DOI 10.1021/acsnano.2c11510
24.	Field-driven attosecond charge dynamics in germanium Inzani G., Adamska L., Eskandari-asl A., Di Palo N., Dolso G.L., Moio B., D’Onofrio L.J., Lamperti A., Molle A., Borrego-Varillas R., Nisoli M., Pittalis S., Rozzi C.A., Avella A., Lucchini M. Nature Photonics (2023). DOI 10.1038/s41566-023-01274-1
25.	First-principles study of luminescence in hexagonal boron nitride single layer: Exciton-phonon coupling and the role of substrate Lechifflart P., Paleari F., Sangalli D., Attaccalite C. Physical Review Materials 7, 024006 (2023). DOI 10.1103/PhysRevMaterials.7.024006
26.	Gate-Controlled Magnetotransport and Electrostatic Modulation of Magnetism in 2D Magnetic Semiconductor CrPS4 Wu F., Gibertini M., Watanabe K., Taniguchi T., Gutiérrez-Lezama I., Ubrig N., Morpurgo A.F. Advanced Materials (2023). DOI 10.1002/adma.202211653
27.	Heat-Driven Iontronic Nanotransistors Prete D., Colosimo A., Demontis V., Medda L., Zannier V., Bellucci L., Tozzini V., Sorba L., Beltram F., Pisignano D., Rossella F. Advanced Science (2023). DOI 10.1002/advs.202204120
28.	koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals Linscott E.B., Colonna N., De Gennaro R., Nguyen N.L., Borghi G., Ferretti A., Dabo I., Marzari N. Journal of Chemical Theory and Computation (2023). DOI 10.1021/acs.jctc.3c00652
29.	Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials Poncé S., Royo M., Stengel M., Marzari N., Gibertini M. Physical Review B 107, 155424 (2023). DOI 10.1103/PhysRevB.107.155424
30.	Long-Term Degradation Mechanisms in Application-Implemented Radical Thin Films Nowik-Boltyk E.M., Junghoefer T., Glaser M., Giangrisostomi E., Ovsyannikov R., Zhang S., Shu C., Rajca A., Calzolari A., Casu M.B. ACS Applied Materials and Interfaces 15, 30935-30943 (2023). DOI 10.1021/acsami.3c02057
31.	Magnetism-Induced Band-Edge Shift as the Mechanism for Magnetoconductance in CrPS4 Transistors Wu F., Gibertini M., Watanabe K., Taniguchi T., Gutiérrez-Lezama I., Ubrig N., Morpurgo A.F. Nano Letters (2023). DOI 10.1021/acs.nanolett.3c02274
32.	Mechanism and Dynamics of Photodecarboxylation Catalyzed by Lactate Monooxygenase Li X., Page C.G., Zanetti-Polzi L., Kalra A.P., Oblinsky D.G., Daidone I., Hyster T.K., Scholes G.D. Journal of the American Chemical Society 145, 13232-13240 (2023). DOI 10.1021/jacs.3c02446
33.	Multi-Dimensional Quantum Capacitance of the Two-Site Hubbard Model: The Role of Tunable Interdot Tunneling Secchi A., Troiani F. Entropy 25, 82 (2023). DOI 10.3390/e25010082
34.	Multiple antiferromagnetic phases and magnetic anisotropy in exfoliated CrBr3 multilayers Yao F., Multian V., Wang Z., Ubrig N., Teyssier J., Wu F., Giannini E., Gibertini M., Gutiérrez-Lezama I., Morpurgo A.F. Nature Communications 14, 4969 (2023). DOI 10.1038/s41467-023-40723-x
35.	Operability timescale of defect-engineered graphene Melchioni N., Bellucci L., Tredicucci A., Bianco F. Surfaces and Interfaces 37, 102662 (2023). DOI 10.1016/j.surfin.2023.102662
36.	Peeking into the Femtosecond Hot-Carrier Dynamics Reveals Unexpected Mechanisms in Plasmonic Photocatalysis Dall’Osto G., Marsili M., Vanzan M., Toffoli D., Stener M., Corni S., Coccia E. Journal of the American Chemical Society (2023). DOI 10.1021/jacs.3c12470
37.	Photoactive p-Type Spinel CuGa2O4 Nanocrystals Kendall O., Melendez L.V., Ren J., Ratnayake S.P., Murdoch B.J., Mayes E.L.H., van Embden J., Gómez D.E., Calzolari A., Della Gaspera E. Nano Letters 23, 2974-2980 (2023). DOI 10.1021/acs.nanolett.3c00359
38.	Pure and Sc-doped diopside (CaMgSi2O6) vibrational spectra: modelling and experiments Bellucci L., Cassetta M., Skogby H., Nazzareni S. Physical Chemistry Chemical Physics (2023). DOI 10.1039/d3cp02324a
39.	QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models Lafiosca P., Nicoli L., Bonatti L., Giovannini T., Corni S., Cappelli C. Journal of Chemical Theory and Computation 19, 3616-3633 (2023). DOI 10.1021/acs.jctc.3c00177
40.	Quantum estimation and remote charge sensing with a hole-spin qubit in silicon Forghieri G., Secchi A., Bertoni A., Bordone P., Troiani F. Physical Review Research 5, 043159 (2023). DOI 10.1103/PhysRevResearch.5.043159
41.	Quenching of low-energy optical absorption in bilayer C3 N polytypes Zanfrognini M., Bonacci M., Paleari F., Molinari E., Ruini A., Ferretti A., Caldas M.J., Varsano D. Physical Review Materials 7, 064006 (2023). DOI 10.1103/PhysRevMaterials.7.064006
42.	Quenching of the band gap of two-dimensional semiconductors with a perpendicular electric field Domaretskiy D., Philippi M., Gibertini M., Ubrig N., Gutierrez-Lezama I., Morpurgo A.F. 2023 IEEE Nanotechnology Materials and Devices Conference, NMDC 2023 709-710 (2023) 10.1109/NMDC57951.2023.10343880
43.	Revealing the Interplay between Hybrid and Charge-Transfer States in Polariton Chemistry; Cascino L., Corni S., D’Agostino S.; Journal of Physical Chemistry C (2023) 10.1021/acs.jpcc.3c06208
44.	Spin-Resolved Magneto-Tunneling and Giant Anisotropic g-Factor in Broken Gap InAs-GaSb Core-Shell Nanowires Clericò V., Wójcik P., Vezzosi A., Rocci M., Demontis V., Zannier V., Díaz-Fernández A., Díaz E., Bellani V., Domínguez-Adame F., Diez E., Sorba L., Bertoni A., Goldoni G., Rossella F. Nano Letters (2023). DOI 10.1021/acs.nanolett.3c02559
45.	Strong magnetic proximity effect in van der Waals heterostructures driven by direct hybridization Cardoso C., Costa A.T., Macdonald A.H., Fernández-Rossier J. Physical Review B 108, 184423 (2023). DOI 10.1103/PhysRevB.108.184423
46.	Structural analysis of water networks Benzi M., Daidone I., Faccio C., Zanetti-Polzi L. Journal of Complex Networks 11, cnad001 (2023). DOI 10.1093/comnet/cnad001
47.	Structural and Dynamic Characterization of Li–Ionic Liquid Electrolyte Solutions for Application in Li-Ion Batteries: A Molecular Dynamics Approach Salvador M.A., Maji R., Rossella F., Degoli E., Ruini A., Magri R. Batteries 9, 234 (2023). DOI 10.3390/batteries9040234
48.	The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster Monti M., Brancolini G., Coccia E., Toffoli D., Fortunelli A., Corni S., Aschi M., Stener M. Journal of Physical Chemistry Letters 14, 1941-1948 (2023). DOI 10.1021/acs.jpclett.2c03923
49.	The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100) Sorokin B.V., Pivetta M., Bellini V., Merk D., Reynaud S., Barla A., Brune H., Rusponi S. Advanced Functional Materials (2023). DOI 10.1002/adfm.202213951
50.	Theory of multidimensional quantum capacitance and its application to spin and charge discrimination in quantum dot arrays Secchi A., Troiani F. Physical Review B 107, 155411 (2023). DOI 10.1103/PhysRevB.107.155411
51.	Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows Bonacci M., Qiao J., Spallanzani N., Marrazzo A., Pizzi G., Molinari E., Varsano D., Ferretti A., Prezzi D. npj Computational Materials 9, 74 (2023). DOI 10.1038/s41524-023-01027-2
52.	Vibrational response functions for multidimensional electronic spectroscopy in nonadiabatic models Troiani F. Journal of Chemical Physics 158, 054110 (2023). DOI 10.1063/5.0129073
53.	Vibrational response functions for multidimensional electronic spectroscopy: From Duschinsky rotations to multimode squeezed coherent states Quintela Rodriguez F.E., Troiani F. The Journal of chemical physics 159 (2023). DOI 10.1063/5.0162594

2022

1.	A general statistical mechanical model for fluid system thermodynamics: Application to sub- and super-critical water Zanetti-Polzi, L., Daidone, I., Amadei, A. Journal of Chemical Physics 156; 044506 (2022). DOI 10.1063/5.0079206
2.	Acidic pH Promotes Refolding and Macroscopic Assembly of Amyloid β (16-22) Peptides at the Air-Water Interface Lu H., Bellucci L., Sun S., Qi D., Rosa M., Berger R., Corni S., Bonn M. Journal of Physical Chemistry Letters 13; 6674-6679 (2022). DOI 10.1021/acs.jpclett.2c01171
3.	Aggregation behavior of nanoparticles: Revisiting the phase diagram of colloids Bini M., Brancolini G., Tozzini V. Frontiers in Molecular Biosciences 9; 986223 (2022). DOI 10.3389/fmolb.2022.986223
4.	Anomalous non-equilibrium response in black phosphorus to sub-gap mid-infrared excitation Montanaro, A., Giusti, F., Zanfrognini, M., Di Pietro, P., Glerean, F., Jarc, G., Rigoni, E.M., Mathengattil, S.Y., Varsano, D., Rontani, M., Perucchi, A., Molinari, E., Fausti, D. Nature communications 13; 1-7 (2022). DOI 10.1038/s41467-022-30341-4
5.	Anomalous screening in narrow-gap carbon nanotubes Sesti G., Varsano D., Molinari E., Rontani M. Physical Review B 105; 195404 (2022). DOI 10.1103/PhysRevB.105.195404
6.	Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications Dutta, S., Corni, S., Brancolini, G. International Journal of Molecular Sciences 23; 1484 (2022). DOI 10.3390/ijms23031484
7.	Band structure modulation by methoxy-functionalization of graphene nanoribbons Götz A., Wang X.Y., Ruini A., Zheng W., Soltani P., Graf R., Tries A., Li J., Palma C.A., Molinari E., Hansen M.R., Wang H.I., Prezzi D., Müllen K., Narita A. Journal of Materials Chemistry C 10; 4173-4181 (2022). DOI 10.1039/d1tc05695f
8.	Band structure of n – And p -doped core-shell nanowires Vezzosi A., Bertoni A., Goldoni G. Physical Review B 105; 245303 (2022). DOI 10.1103/PhysRevB.105.245303
9.	BELLO: A post-processing tool for the local-order analysis of disordered systems Dianat B., Tavanti F., Padovani A., Larcher L., Calzolari A. Computational Materials Science 209; 111381 (2022). DOI 10.1016/j.commatsci.2022.111381
10.	Chirality-Specific Unidirectional Rotation of Molecular Motors on Cu(111) Schied M., Prezzi D., Liu D., Kowarik S., Jacobson P.A., Corni S., Tour J.M., Grill L. ACS Nano (2022). DOI 10.1021/acsnano.2c12720
11.	Combining enhanced sampling and deep learning dimensionality reduction for the study of the heat shock protein B8 and its pathological mutant K141E Montepietra D., Cecconi C., Brancolini G. RSC Advances 12; 31996-32011 (2022). DOI 10.1039/D2RA04913A
12.	Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures? Giovannini T., Bonatti L., Lafiosca P., Nicoli L., Castagnola M., Illobre P.G., Corni S., Cappelli C. ACS Photonics 9; 3025-3034 (2022). DOI 10.1021/acsphotonics.2c00761
13.	Enhancing Tungsten Oxide Gasochromism with Noble Metal Nanoparticles: The Importance of the Interface Longato A., Vanzan M., Colusso E., Corni S., Martucci A. Small (2022). DOI 10.1002/smll.202205522
14.	Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential Fthenakis Z.G., Petsalakis I.D., Tozzini V., Lathiotakis N.N. Frontiers in Chemistry 10; 951261 (2022). DOI 10.3389/fchem.2022.951261
15.	Evidence for a high pK a of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach<br>Capone M., Zanetti-Polzi L., Leonzi I., Spreti N., Daidone I.<br>Journal of Biomolecular Structure and Dynamics (2022). DOI 10.1080/07391102.2022.2077834
16.	Evidence for equilibrium exciton condensation in monolayer WTe2 Sun, B., Zhao, W., Palomaki, T., Fei, Z., Runburg, E., Malinowski, P., Huang, X., Cenker, J., Cui, Y.-T., Chu, J.-H., Xu, X., Ataei, S.S., Varsano, D., Palummo, M., Molinari, E., Rontani, M., Cobden, D.H. Nature Physics 18; 94-99 (2022). DOI 10.1038/s41567-021-01427-5
17.	Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-Based Approach Benavides-Riveros C.L., Chen L., Schilling C., Mantilla S., Pittalis S. Physical Review Letters 129; 066401 (2022). DOI 10.1103/PhysRevLett.129.066401
18.	Exciton-phonon interaction calls for a revision of the “exciton” concept Paleari F., Marini A. Physical Review B 106; 125403 (2022). DOI 10.1103/PhysRevB.106.125403
19.	Excitonic effects in graphene-like C3 N Bonacci M., Zanfrognini M., Molinari E., Ruini A., Caldas M.J., Ferretti A., Varsano D. Physical Review Materials 6; 034009 (2022).DOI 10.1103/PhysRevMaterials.6.034009
20.	Excitons under strain: Light absorption and emission in strained hexagonal boron nitride Lechifflart P., Paleari F., Attaccalite C. SciPost Physics 12; 145 (2022). DOI 10.21468/SciPostPhys.12.5.145
21.	Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene Betti M.G., Placidi E., Izzo C., Blundo E., Polimeni A., Sbroscia M., Avila J., Dudin P., Hu K., Ito Y., Prezzi D., Bonacci M., Molinari E., Mariani C. Nano Letters (2022). DOI 10.1021/acs.nanolett.2c00162
22.	Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces Leon D.A., Ferretti A., Varsano D., Molinari E., Cardoso C. Physical Review Materials 6; 064004 (2022). DOI 10.1103/PhysRevMaterials.6.064004
23.	Heisenberg’s uncertainty principle in the PTOLEMY project: A theory update Apponi A., Betti M.G., Borghesi M., Boyarsky A., Canci N., Cavoto G., Chang C., Cheianov V., Cheipesh Y., Chung W., Cocco A.G., Colijn A.P., D’Ambrosio N., De Groot N., Esposito A., Faverzani M., Ferella A., Ferri E., Ficcadenti L., Frederico T., Gariazzo S., Gatti F., Gentile C., Giachero A., Hochberg Y., Kahn Y., Lisanti M., Mangano G., Marcucci L.E., Mariani C., Marques M., Menichetti G., Messina M., Mikulenko O., Monticone E., Nucciotti A., Orlandi D., Pandolfi F., Parlati S., Pepe C., Pérez De Los Heros C., Pisanti O., Polini M., Polosa A.D., Puiu A., Rago I., Raitses Y., Rajteri M., Rossi N., Rozwadowska K., Rucandio I., Ruocco A., Strid C.F., Tan A., Teles L.K., Tozzini V., Tully C.G., Viviani M., Zeitler U., Zhao F. Physical Review D 106; 053002 (2022). DOI 10.1103/PhysRevD.106.053002
24.	High affinity protein surface binding through co-engineering of nanoparticles and proteins Ray, M., Brancolini, G., Luther, D.C., Jiang, Z., Cao-Milán, R., Cuadros, A.M., Burden, A., Clark, V., Rana, S., Mout, R., Landis, R.F., Corni, S., Rotello, V.M. Nanoscale 14; 2411-2418 (2022). DOI 10.1039/d1nr07497k
25.	High-Spin (S = 1) Blatter-Based Diradical with Robust Stability and Electrical Conductivity Zhang S., Pink M., Junghoefer T., Zhao W., Hsu S.N., Rajca S., Calzolari A., Boudouris B.W., Casu M.B., Rajca A. Journal of the American Chemical Society (2022). DOI 10.1021/jacs.2c01141
26.	Insight on Chirality Encoding from Small Thiolated Molecule to Plasmonic Au@Ag and Au@Au Nanoparticles Carone, A., Mariani, P., Désert, A., Romanelli, M., Marcheselli, J., Garavelli, M., Corni, S., Rivalta, I., Parola, S. ACS Nano 16; 1089-1101 (2022). DOI 10.1021/acsnano.1c08824
27.	Intrinsic Control of Interlayer Exciton Generation in Van der Waals Materials via Janus Layers Torun E., Paleari F., Milošević M.V., Wirtz L., Sevik C. Nano Letters (2022). DOI 10.1021/acs.nanolett.2c04724
28.	Inverted Conformation Stability of a Motor Molecule on a Metal Surface Schied M., Prezzi D., Liu D., Jacobson P., Corni S., Tour J.M., Grill L. Journal of Physical Chemistry C 126; 9034-9040 (2022). DOI 10.1021/acs.jpcc.2c00406
29.	Low- and high-density forms of liquid water revealed by a new medium-range order descriptor Faccio C., Benzi M., Zanetti-Polzi L., Daidone I. Journal of Molecular Liquids 355; 118922 (2022). DOI 10.1016/j.molliq.2022.118922
30.	Magnetic behavior in metal-free radical thin films Junghoefer, T., Calzolari, A., Baev, I., Glaser, M., Ciccullo, F., Giangrisostomi, E., Ovsyannikov, R., Kielgast, F., Nissen, M., Schwarz, J., Gallagher, N.M., Rajca, A., Martins, M., Casu, M.B.; Chem – (2022). DOI 10.1016/j.chempr.2021.11.021
31.	Multi-technique Approach to Unravel the (Dis)order in Amorphous Materials Tavanti F., Calzolari A. ACS Omega 7; 23255-23264 (2022). DOI 10.1021/acsomega.2c01359
32.	Multifunctional Switch Based on Spin-Labeled Gold Nanoparticles Lloveras, V., Elías-Rodríguez, P., Bursi, L., Shirdel, E., Goñi, A.R., Calzolari, A., Vidal-Gancedo, J. Nano Letters 22; 768-774 (2022). DOI 10.1021/acs.nanolett.1c04294
33.	Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms Vacondio S., Varsano D., Ruini A., Ferretti A. Journal of Chemical Theory and Computation (2022). DOI 10.1021/acs.jctc.2c00048
34.	Origins of the pH-Responsive Photoluminescence of Peptide-Functionalized Au Nanoclusters Zanetti-Polzi L., Charchar P., Yarovsky I., Corni S. ACS Nano (2022). DOI 10.1021/acsnano.2c04335
35.	Plasmonic high-entropy carbides Calzolari A., Oses C., Toher C., Esters M., Campilongo X., Stepanoff S.P., Wolfe D.E., Curtarolo S. Nature Communications 13; 5993 (2022). DOI 10.1038/s41467-022-33497-1
36.	Quantum computing algorithms: getting closer to critical problems in computational biology Marchetti L., Nifosì R., Martelli P.L., Da Pozzo E., Cappello V., Banterle F., Trincavelli M.L., Martini C., D’Elia M. Briefings in Bioinformatics 23; 1-15 (2022). DOI 10.1093/bib/bbac437
37.	Quantum Simulation of Molecules in Solution Castaldo D., Jahangiri S., Delgado A., Corni S. Journal of Chemical Theory and Computation (2022). DOI 10.1021/acs.jctc.2c00974
38.	Quasi-1D Electronic Transport in a 2D Magnetic Semiconductor Wu F., Gutiérrez-Lezama I., López-Paz S.A., Gibertini M., Watanabe K., Taniguchi T., von Rohr F.O., Ubrig N., Morpurgo A.F. Advanced Materials (2022). DOI 10.1002/adma.202109759
39.	Quenching the bandgap of two-dimensional semiconductors with a perpendicular electric field Domaretskiy D., Philippi M., Gibertini M., Ubrig N., Gutiérrez-Lezama I., Morpurgo A.F. Nature Nanotechnology (2022). DOI 10.1038/s41565-022-01183-4
40.	Role of Ionic Strength in the Formation of Stable Supramolecular Nanoparticle–Protein Conjugates for Biosensing Brancolini G., Rotello V.M., Corni S. International Journal of Molecular Sciences 23; 2368 (2022). DOI 10.3390/ijms23042368
41.	Slow Magnetic Relaxation of Dy Adatoms with In-Plane Magnetic Anisotropy on a Two-Dimensional Electron Gas Bellini V., Rusponi S., Kolorenč J., Mahatha S.K., Valbuena M.A., Persichetti L., Pivetta M., Sorokin B.V., Merk D., Reynaud S., Sblendorio D., Stepanow S., Nistor C., Gargiani P., Betto D., Mugarza A., Gambardella P., Brune H., Carbone C., Barla A. ACS Nano 16; 11182-11193 (2022). DOI 10.1021/acsnano.2c04048
42.	Time-dependent transport in graphene Mach-Zender interferometers Forghieri G., Bordone P., Bertoni A. Physical Review B 106; 165402 (2022). DOI 10.1103/PhysRevB.106.165402
43.	Tunable optical anisotropy in epitaxial phase-change VO2thin films John J., Slassi A., Sun J., Sun Y., Bachelet R., Pénuelas J., Saint-Girons G., Orobtchouk R., Ramanathan S., Calzolari A., Cueff S. Nanophotonics (2022). DOI 10.1515/nanoph-2022-0153
44.	Tuning gold-based surface functionalization for streptavidin detection: A combined simulative and experimental study Dutta S., Gagliardi M., Bellucci L., Agostini M., Corni S., Cecchini M., Brancolini G. Frontiers in Molecular Biosciences 9; 1006525 (2022). DOI 10.3389/fmolb.2022.1006525
45.	Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions Marrazzo A., Gibertini M. npj 2D Materials and Applications 6; 30 (2022). DOI 10.1038/s41699-022-00305-9
46.	Unified Green’s function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials Chiarotti T., Marzari N., Ferretti A. Physical Review Research 4; A187 (2022). DOI 10.1103/PhysRevResearch.4.013242
47.	Vibrational response functions for multidimensional electronic spectroscopy in the adiabatic regime: A coherent-state approach Quintela Rodriguez F.E., Troiani F. Journal of Chemical Physics 157; 034107 (2022). DOI 10.1063/5.0094512

2021

Anisotropy of the spin-orbit coupling driven by a magnetic field in InAs nanowires
Wójcik, P., Bertoni, A., Goldoni, G.
Physical Review B 103 085434 (2021). DOI:10.1103/PhysRevB.103.085434

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

Black Phosphorus n-Type Doping by Cu: A Microscopic Surface Investigation
Kumar, A., Telesio, F., Prezzi, D., Cardoso, C., Catellani, A., Forti, S., Coletti, C., Serrano−Ruiz, M., Peruzzini, M., Beltram, F., Heun, S.
Journal of Physical Chemistry C 125; 13477-13484 (2021). DOI: 10.1021/acs.jpcc.1c03531

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

Covalent organic functionalization of graphene nanosheets and reduced graphene oxidevia1,3-dipolar cycloaddition of azomethine ylide
Basta, L., Moscardini, A., Fabbri, F., Bellucci, L., Tozzini, V., Rubini, S., Griesi, A., Gemmi, M., Heun, S., Veronesi, S.
Nanoscale Advances 3; 5841-5852 (2021). DOI: 10.1039/d1na00335f

Density functional approach to the band gaps of finite and periodic two-dimensional systems
Guandalini, A., Ruini, A., Räsänen, E., Rozzi, C.A., Pittalis, S.
Physical Review B 104; 085110 (2021). DOI 10.1103/PhysRevB.104.085110

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

Dielectric Engineering Boosts the Efficiency of Carbon Nanotube Photodiodes
Senger, M.J., Kefayati, A., Bertoni, A., Perebeinos, V., Minot, E.D.
ACS Nano 15; 10472-10479 (2021). DOI: 10.1021/acsnano.1c02940

Double excitations in molecules from ensemble density functionals: Theory and approximations
Gould, T., Kronik, L., Pittalis, S.
Physical Review A 104; 022803 (2021) DOI:10.1103/PhysRevA.104.022803

Effects of Structural Dynamics on Charge Carrier Transfer in B-DNA: A Combined MD and RT-TDDFT Study
Mantela, M., Morphis, A., Lambropoulos, K., Simserides, C., Di Felice, R.
Journal of Physical Chemistry B 125; 3986-4003 (2021). DOI: 10.1021/acs.jpcb.0c11489

Electronic-structure methods for materials design
Marzari, N., Ferretti, A., Wolverton, C.
Nature Materials 20; 736-749 (2021). DOI: 10.1038/s41563-021-01013-3

Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation.
Nottoli, M., Nifosì, R., Mennucci, B., Lipparini, F.
Journal of Chemical Theory and Computation – (2021). DOI 10.1021/acs.jctc.1c00555

Ensemble Reduced Density Matrix Functional Theory for Excited States and Hierarchical Generalization of Pauli’s Exclusion Principle
Schilling, C., Pittalis, S.
Physical Review Letters 127; 023001 (2021) DOI 10.1103/PhysRevLett.127.023001

Exploring the Spatial Features of Electronic Transitions in Molecular and Biomolecular Systems by Swift Electrons
Guido, C.A., Rotunno, E., Zanfrognini, M., Corni, S., Grillo, V.
Journal of Chemical Theory and Computation 17; 2364-2373 (2021). DOI 10.1021/acs.jctc.1c00045

Frequency dependence in made simple using a multipole approximation
Leon, D.A., Cardoso, C., Chiarotti, T., Varsano, D., Molinari, E., Ferretti, A.
Physical Review B 104; 115157 (2021). DOI 10.1103/PhysRevB.104.115157

From radical to triradical thin film processes: The Blatter radical derivatives.
Calzolari, A., Rajca, A., Casu, M.B.
Journal of Materials Chemistry C 9; 10787-10793 (2021). DOI 10.1039/d1tc01541a

High affinity protein surface binding through co-engineering of nanoparticles and proteins,
M. Ray, G. Brancolini, D.C. Luther, Z. Jiang, R. Cao-Milán, A.M. Cuadros, A. Burden, V. Clark, S. Rana, R. Mout, R.F. Landis, S. Corni, and V.M. Rotello,
Nanoscale (2022); doi: 10.1039/D1NR07497K

High-Throughput Investigation of the Electron Transport Properties in Si-GeAlloys
Adetunji, B.I., Supka, A., Fornari, M., Calzolari, A.
IEEE Access 9; 141121-141130 (2021). DOI 10.1109/ACCESS.2021.3119898

Hyperbolic Metamaterials with Extreme Mechanical Hardness
Calzolari, A., Catellani, A., Buongiorno Nardelli, M., Fornari, M.
Advanced Optical Materials 9; 2001904 (2021). DOI 10.1002/adom.202001904

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

Interacting holes in Si and Ge double quantum dots: From a multiband approach to an effective-spin picture
Secchi, A., Bellentani, L., Bertoni, A., Troiani, F.
Physical Review B 104; 035302 (2021). DOI 10.1103/PhysRevB.104.035302

Inter- and intraband Coulomb interactions between holes in silicon nanostructures
Secchi, A., Bellentani, L., Bertoni, A., Troiani, F.
Physical Review B 104; 205409 (2021). DOI 10.1103/PhysRevB.104.205409

Intermolecular conical intersections in molecular aggregates
De Sio, A., Sommer, E., Nguyen, X.T., Groß, L., Popović, D., Nebgen, B.T., Fernandez-Alberti, S., Pittalis, S., Rozzi, C.A., Molinari, E., Mena-Osteritz, E., Bäuerle, P., Frauenheim, T., Tretiak, S., Lienau, C.
Nature Nanotechnology 16; 63-68 (2021). DOI 10.1038/s41565-020-00791-2

Lcao electronic structure of nucleic acid bases and other heterocycles and transfer integrals in b-dna, including structural variability
Mantela, M., Simserides, C., Di Felice, R.
Materials 14; 4930 (2021). DOI 10.3390/ma14174930

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

Magnetic 3d adatoms on free-standing and Ni(111)-supported graphene
Ellinger, F., Franchini, C., Bellini, V.
Physical Review Materials 5; 014406 (2021). DOI 10.1103/PhysRevMaterials.5.014406

Magnetization dependent tunneling conductance of ferromagnetic barriers
Wang, Z., Gutiérrez-Lezama, I., Dumcenco, D., Ubrig, N., Taniguchi, T., Watanabe, K., Giannini, E., Gibertini, M., Morpurgo, A.F.
Nature Communications 12; 6659 (2021). DOI 10.1038/s41467-021-26973-7

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

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

Quantum computing for classical problems: variational quantum eigensolver for activated processes
Pravatto, P., Castaldo, D., Gallina, F., Fresch, B., Corni, S., Moro, G.J.
New Journal of Physics 23; 123045 (2021). DOI 10.1088/1367-2630/ac3ff9

Quantum optimal control with quantum computers: A hybrid algorithm featuring machine learning optimization
Castaldo, D., Rosa, M., Corni, S.
Physical Review A 103; 022613 (2021). DOI 10.1103/PhysRevA.103.022613

Roadmap on bio-nano-photonics
Herkert, E., Slesiona, N., Recchia, M.E., Deckert, T., Garcia-Parajo, M.F., Fantuzzi, E.M., Pruccoli, A., Ragupathy, I.C., Gudavičius, D., Rigneault, H., Majer, J., Zumbusch, A., Munger, E., Brasselet, S., Jones, A.T., Watson, P., Boppart, S.A., Singh, V., Borkar, S., Quintela Rodriguez, F.E., Langbein, W., Petropoulos, V., van Hulst, N.F., Maiuri, M., Cerullo, G., Brida, D., Troiani, F., Rozzi, C.A., Molinari, E., Vengris, M., Borri, P.
Journal of Optics (United Kingdom) 23; 073001 (2021). DOI 10.1088/2040-8986/abff94

Selective switching of multiple plexcitons in colloidal materials: Directing the energy flow at the nanoscale
Peruffo, N., Gil, G., Corni, S., Mancin, F., Collini, E.
Nanoscale 13; 6005-6015 (2021). DOI 10.1039/d1nr00775k

Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory
Fregoni, J., Haugland, T.S., Pipolo, S., Giovannini, T., Koch, H., Corni, S.
Nano Letters 21; 6664-6670 (2021). DOI 10.1021/acs.nanolett.1c02162

Study of the rate-determining step of Rh catalyzed CO2 reduction: Insight on the hydrogen assisted molecular dissociation
Vanzan, M., Marsili, M., Corni, S.
Catalysts 11; 538 (2021). DOI 10.3390/catal11050538

Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe-Salpeter Equation Formalisms
Grobas Illobre, P., Marsili, M., Corni, S., Stener, M., Toffoli, D., Coccia, E.
Journal of Chemical Theory and Computation 17; 6314-6329 (2021). DOI 10.1021/acs.jctc.1c00211

Toward Hole-Spin Qubits in Si p -MOSFETs within a Planar CMOS Foundry Technology
Bellentani, L., Bina, M., Bonen, S., Secchi, A., Bertoni, A., Voinigescu, S.P., Padovani, A., Larcher, L., Troiani, F.
Physical Review Applied 16; 054034 (2021). DOI 10.1103/PhysRevApplied.16.054034

2020

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 pK_a 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

2019

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

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

2018

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. Barborini, S. 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. Gould, L. 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. Coccia, F. 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

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