Publications S3-NANO | CNR Istituto Nanoscienze

found 1418 publications
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Time-dependent transport in graphene Mach-Zender interferometers; Forghieri G., Bordone P., Bertoni A.; Physical Review B (106); 165402 (2022) 10.1103/PhysRevB.106.165402

Corrigendum: GABA tonic currents and glial cells are altered during epileptogenesis in a mouse model of Dravet syndrome, (Front. Cell. Neurosci, (2022), 16, (919493), 10.3389/fncel.2022.919493); Goisis R.C., Chiavegato A., Gomez-Gonzalo M., Marcon I., Requie L.M., Scholze P., Carmignoto G., Losi G.; Frontiers in Cellular Neuroscience (16); 1066985 (2022) 10.3389/fncel.2022.1066985

Origins of the pH-Responsive Photoluminescence of Peptide-Functionalized Au Nanoclusters; Zanetti-Polzi L., Charchar P., Yarovsky I., Corni S.; ACS Nano (16); 20129-20140 (2022) 10.1021/acsnano.2c04335

Quantum Simulation of Molecules in Solution; Castaldo D., Jahangiri S., Delgado A., Corni S.; Journal of Chemical Theory and Computation (18); 7457-7469 (2022) 10.1021/acs.jctc.2c00974

Astrocytes mediate long-lasting synaptic regulation of ventral tegmental area dopamine neurons; Requie L.M., Gómez-Gonzalo M., Speggiorin M., Managò F., Melone M., Congiu M., Chiavegato A., Lia A., Zonta M., Losi G., Henriques V.J., Pugliese A., Pacinelli G., Marsicano G., Papaleo F., Muntoni A.L., Conti F., Carmignoto G.; Nature Neuroscience (25); 1639-1650 (2022) 10.1038/s41593-022-01193-4

Ab initio nonlinear optics in solids: linear electro-optic effect and electric-field induced second-harmonic generation; Prussel L., Maji R., Degoli E., Luppi E., Véniard V.; European Physical Journal: Special Topics (2022) 10.1140/epjs/s11734-022-00677-5

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) 10.1039/d2ra04913a

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) 10.3389/fmolb.2022.1006525

Polarization Control in Integrated Graphene-Silicon Quantum Photonics Waveguides; Cammarata S., Fontana A., Kaplan A.E., Cornia S., Dao T.H., Lacava C., Demontis V., Iadanza S., Vitali V., De Matteis F., Pedreschi E., Magazzù G., Toncelli A., Spinella F., Saponara S., Gunnella R., Rossella F., Salamon A., Bellani V.; Materials (15); 8739 (2022) 10.3390/ma15248739

Graphite/epoxy composite for building Bipolar Plates; Spinelli L., Roncaglia F., Biagi R., di Bona A., Romagnoli M., Mucci A.; E3S Web of Conferences (334); 04010 (2022) 10.1051/e3sconf/202233404010

Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids; Maji R., Degoli E., Calatayud M., Véniard V., Luppi E.; Physical Review B (106); 235158 (2022) 10.1103/PhysRevB.106.235158

In-Operando Optical Spectroscopy of Field-Effect-Gated Al-Doped ZnO; Sygletou M., Benedetti S., Di Bona A., Canepa M., Bisio F., Bellingeri E.; ACS Applied Materials and Interfaces (2022) 10.1021/acsami.2c16668

Machine-Learning-Assisted Manipulation and Readout of Molecular Spin Qubits; Bonizzoni C., Tincani M., Santanni F., Affronte M.; Physical Review Applied (18); 064074 (2022) 10.1103/PhysRevApplied.18.064074

Band offset engineering at C2N/MSe2 (M ¼ Mo, W) interfaces†; Slassi A.; RSC Advances (12); 12068-12077 (2022) 10.1039/d2ra00847e

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) 10.1021/acs.nanolett.2c04724

Modulation of NMDA receptor activity by CR4056, an imidazoline-2 receptor ligand with analgesic properties; Puja G., Losi G., Rovati L., Lanza M., Caselli G., Bardoni R.; Frontiers in Pain Research (3); 1003068 (2022) 10.3389/fpain.2022.1003068

The role of substrate materials on stabilization of CdO, 2CdO·CdSO4 and 2CdS·2CdO·CdSO4 from CdS powder film annealed in air; Casotti D., Gaiardo A., Valt M., Fabbri B., Cruciani G., Guidi V.; Materials Chemistry and Physics (257); 123251 (2021) 10.1016/j.matchemphys.2020.123251

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) 10.1038/s41565-020-00791-2

Graphite-epoxy composites for fuel-cell bipolar plates: Wet vs dry mixing and role of the design of experiment in the optimization of molding parameters; Roncaglia F., Romagnoli M., Incudini S., Santini E., Imperato M., Spinelli L., di Bona A., Biagi R., Mucci A.; International Journal of Hydrogen Energy (46); 4407-4416 (2021) 10.1016/j.ijhydene.2020.10.272

Understanding the origin of magneto-crystalline anisotropy in pure and Fe/Si substituted SmCo5; Chouhan R.K., Pathak A.K., Paudyal D.; Journal of Magnetism and Magnetic Materials (522); 167549 (2021) 10.1016/j.jmmm.2020.167549

Ab initio study of oxygen segregation in silicon grain boundaries: The role of strain and vacancies; Maji R., Luppi E., Capron N., Degoli E.; Acta Materialia (204); 116477 (2021) 10.1016/j.actamat.2020.11.019

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

Evaluating the use of graphene electrodes in sub-micrometric, high-frequency n-type organic transistors; Chianese F., Candini A., Lumetti S., Mishra N., Coletti C., Affronte M., Cassinese A.; Synthetic Metals (273); 116683 (2021) 10.1016/j.synthmet.2020.116683

Disclosing the interaction of gold nanoparticles with aβ(1–40) monomers through replica exchange molecular dynamics simulations; Tavanti F., Pedone A., Menziani M.C.; International Journal of Molecular Sciences (22); 1-12 26 (2021) 10.3390/ijms22010026

Transport efficiency of continuous-time quantum walks on graphs; Razzoli L., Paris M.G.A., Bordone P.; Entropy (23); 1-25 85 (2021) 10.3390/e23010085

Antibacterial effect of stainless steel surfaces treated with a nanotechnological coating approved for food contact; Di Cerbo A., Mescola A., Rosace G., Stocchi R., Rossi G., Alessandrini A., Preziuso S., Scarano A., Rea S., Loschi A.R., Sabia C.; Microorganisms (9); 1-18 248 (2021) 10.3390/microorganisms9020248

Reducing p-type Schottky contact barrier in metal/ZnO heterostructure through Ni-doping; El Haimeur A., Slassi A., Pershin A., Cornil D., Makha M., Blanco E., Dominguez M., Bakkali H.; Applied Surface Science (545); 149023 (2021) 10.1016/j.apsusc.2021.149023

Proline isomerization effects in the amyloidogenic protein β2-microglobulin; Maschio M.C., Fregoni J., Molteni C., Corni S.; Physical chemistry chemical physics : PCCP (23); 356-367 (2021) 10.1039/d0cp04780e

Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure; Cardoso C., Avvisati G., Gargiani P., Sbroscia M., Jagadeesh M.S., Mariani C., Leon D.A., Varsano D., Ferretti A., Betti M.G.; Physical Review Materials (5); 014405 (2021) 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) 10.1103/PhysRevMaterials.5.014406

Impact of experimental parameters on cell–cell force spectroscopy signature; Oropesa-Nuñez R., Mescola A., Vassalli M., Canale C.; Sensors (Switzerland) (21); 1-11 1069 (2021) 10.3390/s21041069

Enhanced Osteogenic Differentiation of Human Bone Marrow-Derived Mesenchymal Stem Cells by a Hybrid Hydroxylapatite/Collagen Scaffold; Mazzoni E., Mazziotta C., Iaquinta M.R., Lanzillotti C., Fortini F., D’Agostino A., Trevisiol L., Nocini R., Barbanti-Brodano G., Mescola A., Alessandrini A., Tognon M., Martini F.; Frontiers in Cell and Developmental Biology (8); 610570 (2021) 10.3389/fcell.2020.610570

In situ decoration of laser-scribed graphene with TiO2 nanoparticles for scalable high-performance micro-supercapacitors; Fornasini L., Scaravonati S., Magnani G., Morenghi A., Sidoli M., Bersani D., Bertoni G., Aversa L., Verucchi R., Riccò M., Lottici P.P., Pontiroli D.; Carbon (176); 296-306 (2021) 10.1016/j.carbon.2021.01.129

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

Epigenetics and communication mechanisms in microglia activation with a view on technological approaches; Petralla S., De Chirico F., Miti A., Tartagni O., Massenzio F., Poeta E., Virgili M., Zuccheri G., Monti B.; Biomolecules (11); 1-29 306 (2021) 10.3390/biom11020306

High spatial and energy resolution electron energy loss spectroscopy of the magnetic and electric excitations in plasmonic nanorod oligomers; Pakeltis G., Rotunno E., Khorassani S., Garfinkel D.A., Collette R., West C.A., Retterer S.T., Idrobo J.C., Masiello D.J., Rack P.D.; Optics Express (29); 4661-4671 (2021) 10.1364/OE.416046

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) 10.1103/PhysRevA.103.022613

Photoluminescence emission induced by localized states in halide-passivated colloidal two-dimensional WS2nanoflakes; Mastria R., Loiudice A., Vávra J., Nobile C., Scarfiello R., Cozzoli P.D., Kovtun A., Liscio A., Sestu N., Marongiu D., Quochi F., Buonsanti R., Saba M., Calzolari A., Rizzo A.; Journal of Materials Chemistry C (9); 2398-2407 (2021) 10.1039/d0tc05285j

Correct structural phase stability of fes2, tio2, and mno2 from a semilocal density functional; Patra B., Jana S., Constantin L.A., Samal P.; Journal of Physical Chemistry C (125); 4284-4291 (2021) 10.1021/acs.jpcc.0c11380

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) 10.1103/PhysRevB.103.085434

Experimental Demonstration of an Electrostatic Orbital Angular Momentum Sorter for Electron Beams; Tavabi A.H., Rosi P., Rotunno E., Roncaglia A., Belsito L., Frabboni S., Pozzi G., Gazzadi G.C., Lu P.H., Nijland R., Ghosh M., Tiemeijer P., Karimi E., Dunin-Borkowski R.E., Grillo V.; Physical Review Letters (126); 094802 (2021) 10.1103/PhysRevLett.126.094802

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

A Fully Integrated Arduino-Based System for the Application of Stretching Stimuli to Living Cells and Their Time-Lapse Observation: A Do-It-Yourself Biology Approach; Ragazzini G., Guerzoni J., Mescola A., Di Rosa D., Corsi L., Alessandrini A.; Annals of Biomedical Engineering (49); 2243-2259 (2021) 10.1007/s10439-021-02758-3

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

OBP-functionalized/hybrid superparamagnetic nanoparticles forCandida albicanstreatment; Riboni N., Spadini C., Cabassi C.S., Bianchi F., Grolli S., Conti V., Ramoni R., Casoli F., Nasi L., de Julián Fernández C., Luches P., Careri M.; RSC Advances (11); 11256-11265 (2021) 10.1039/d1ra01112j

Molecular dynamics simulations of a catalytic multivalent peptide–nanoparticle complex; Dutta S., Corni S., Brancolini G.; International Journal of Molecular Sciences (22); 3624 (2021) 10.3390/ijms22073624

Green Fabrication of (6,5)Carbon Nanotube/Protein Transistor Endowed with Specific Recognition; Berto M., Di Giosia M., Giordani M., Sensi M., Valle F., Alessandrini A., Menozzi C., Cantelli A., Gazzadi G.C., Zerbetto F., Calvaresi M., Biscarini F., Bortolotti C.A.; Advanced Electronic Materials (7); 2001114 (2021) 10.1002/aelm.202001114

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) 10.1021/acs.jctc.1c00045

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) 10.1039/d1nr00775k

Nonlocal kinetic energy functionals in real space using a Yukawa-potential kernel: Properties, linear response, and model functionals; Sarcinella F., Fabiano E., Constantin L.A., Della Sala F.; Physical Review B (103); 155127 (2021) 10.1103/PhysRevB.103.155127

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) 10.3390/catal11050538

From folding to function: Complex macromolecular reactions unraveled one-by-one with optical tweezers; Heidarsson P.O., Cecconi C.; Essays in Biochemistry (65); 129-142 (2021) 10.1042/EBC20200024

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) 10.1021/acs.jpcb.0c11489

Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach; Guandalini A., Cocchi C., Pittalis S., Ruini A., Rozzi C.A.; Physical Chemistry Chemical Physics (23); 10059-10069 (2021) 10.1039/d0cp04958a

Ab initio modeling and experimental investigation of Fe2 P by DFT and spin spectroscopies; Bonfà P., Isah M.M., Frandsen B.A., Gibson E.J., Brück E., Onuorah I.J., De Renzi R., Allodi G.; Physical Review Materials (5); 044411 (2021) 10.1103/PhysRevMaterials.5.044411

Tuning proton transfer thermodynamics in SARS-CoV-2 main protease: Implications for catalysis and inhibitor design; Zanetti-Polzi L., Smith M.D., Chipot C., Gumbart J.C., Lynch D.L., Pavlova A., Smith J.C., Daidone I.; Journal of Physical Chemistry Letters (12); 4195-4202 (2021) 10.1021/acs.jpclett.1c00425

Arbitrary conformal transformations of wave functions; Ruffato G., Rotunno E., Giberti L.M.C., Grillo V.; Physical Review Applied (15); 054028 (2021) 10.1103/PhysRevApplied.15.054028

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

Quantitative Ultrafast Electron-Temperature Dynamics in Photo-Excited Au Nanoparticles; Sygletou M., Benedetti S., Ferrera M., Pierantozzi G.M., Cucini R., Della Valle G., Carrara P., De Vita A., di Bona A., Torelli P., Catone D., Panaccione G., Canepa M., Bisio F.; Small (17); 2100050 (2021) 10.1002/smll.202100050

Effect of pressure on the properties of a NASICON Li1.3Al0.3Ti1.7(PO4)3nanofiber solid electrolyte; La Monaca A., Girard G., Savoie S., Demers H., Bertoni G., Krachkovskiy S., Marras S., Mugnaioli E., Gemmi M., Benetti D., Vijh A., Rosei F., Paolella A.; Journal of Materials Chemistry A (9); 13688-13696 (2021) 10.1039/d1ta01143j

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) 10.1088/2040-8986/abff94

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) 10.1103/PhysRevLett.127.023001

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) 10.1021/acs.jpcc.1c03531

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) 10.1021/acsnano.1c02940

Transmission Spectroscopy of Molecular Spin Ensembles in the Dispersive Regime; Bonizzoni C., Ghirri A., Nakazawa S., Nishida S., Sato K., Takui T., Affronte M.; Advanced Quantum Technologies (4); 2100039 (2021) 10.1002/qute.202100039

Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids; Jana S., Behera S.K., Śmiga S., Constantin L.A., Samal P.; New Journal of Physics (23); 063007 (2021) 10.1088/1367-2630/abfd4d

Accurate density functional made more versatile; Jana S., Behera S.K., Śmiga S., Constantin L.A., Samal P.; Journal of Chemical Physics (155); 024103 (2021) 10.1063/5.0051331

Alignment of electron optical beam shaping elements using a convolutional neural network; Rotunno E., Tavabi A.H., Rosi P., Frabboni S., Tiemeijer P., Dunin-Borkowski R.E., Grillo V.; Ultramicroscopy (228); 113338 (2021) 10.1016/j.ultramic.2021.113338

Focused ion beam fabrication of Janus bimetallic cylinders acting as drift tube Zernike phase plates for electron microscopy; Rosi P., Gazzadi G.C., Frabboni S., Grillo V., Tavabi A.H., Dunin-Borkowski R.E., Pozzi G.; Journal of Applied Physics (130); 024507 (2021) 10.1063/5.0050055

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) 10.1103/PhysRevB.104.035302

The 2021 Magnonics Roadmap; Barman A., Gubbiotti G., Ladak S., Adeyeye A.O., Krawczyk M., Grafe J., Adelmann C., Cotofana S., Naeemi A., Vasyuchka V.I., Hillebrands B., Nikitov S.A., Yu H., Grundler D., Sadovnikov A.V., Grachev A.A., Sheshukova S.E., Duquesne J.Y., Marangolo M., Csaba G., Porod W., Demidov V.E., Urazhdin S., Demokritov S.O., Albisetti E., Petti D., Bertacco R., Schultheiss H., Kruglyak V.V., Poimanov V.D., Sahoo S., Sinha J., Yang H., Münzenberg M., Moriyama T., Mizukami S., Landeros P., Gallardo R.A., Carlotti G., Kim J.V., Stamps R.L., Camley R.E., Rana B., Otani Y., Yu W., Yu T., Bauer G.E.W., Back C., Uhrig G.S., Dobrovolskiy O.V., Budinska B., Qin H., Van Dijken S., Chumak A.V., Khitun A., Nikonov D.E., Young I.A., Zingsem B.W., Winklhofer M.; Journal of Physics Condensed Matter (33); 413001 (2021) 10.1088/1361-648X/abec1a

Multiple exciton generation in isolated and interacting silicon nanocrystals; Marri I., Ossicini S.; Nanoscale (13); 12119-12142 (2021) 10.1039/d1nr01747k

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) 10.1021/acs.nanolett.1c02162

Role of topology in determining the precision of a finite thermometer; Candeloro A., Razzoli L., Bordone P., Paris M.G.A.; Physical Review E (104); 014136 (2021) 10.1103/PhysRevE.104.014136

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) 10.1103/PhysRevB.104.085110

Computational insight on the interaction of common blood proteins with gold nanoparticles; Tavanti F., Menziani M.C.; International Journal of Molecular Sciences (22); 8722 (2021) 10.3390/ijms22168722

Time-course study of the antibacterial activity of an amorphous SiOxCyHz coating certified for food contact; Di Cerbo A., Rosace G., Rea S., Stocchi R., Morales-Medina J.C., Canton R., Mescola A., Condò C., Loschi A.R., Sabia C.; Antibiotics (10); 901 (2021) 10.3390/antibiotics10080901

Gold nanoparticle assisted synthesis of MoS2monolayers by chemical vapor deposition; Seravalli L., Bosi M., Fiorenza P., Panasci S.E., Orsi D., Rotunno E., Cristofolini L., Rossi F., Giannazzo F., Fabbri F.; Nanoscale Advances (3); 4826-4833 (2021) 10.1039/d1na00367d

Surface nano-patterning for the bottom-up growth of iii-v semiconductor nanowire ordered arrays; Demontis V., Zannier V., Sorba L., Rossella F.; Nanomaterials (11); 2079 (2021) 10.3390/nano11082079

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

Exploring the crystallization path of lithium disilicate through metadynamics simulations; Lodesani F., Tavanti F., Menziani M.C., Maeda K., Takato Y., Urata S., Pedone A.; Physical Review Materials (5); 075602 (2021) 10.1103/PhysRevMaterials.5.075602

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) 10.1039/d1tc01541a

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) 10.3390/ma14174930

Single-particle cryo-EM: Alternative schemes to improve dose efficiency; Zhang Y., Lu P.H., Rotunno E., Troiani F., van Schayck J.P., Tavabi A.H., Dunin-Borkowski R.E., Grillo V., Peters P.J., Ravelli R.B.G.; Journal of Synchrotron Radiation (28); 1343-1356 (2021) 10.1107/S1600577521007931

Zno thin films growth optimization for piezoelectric application; Polewczyk V., Magrin Maffei R., Vinai G., Lo Cicero M., Prato S., Capaldo P., Dal Zilio S., Di Bona A., Paolicelli G., Mescola A., D’addato S., Torelli P., Benedetti S.; Sensors (21); 6114 (2021) 10.3390/s21186114

Segregation on the nanoscale coupled to liquid water polyamorphism in supercooled aqueous ionic-liquid solution; Zanetti-Polzi L., Amadei A., Daidone I.; Journal of Chemical Physics (155); 104502 (2021) 10.1063/5.0061659

Benchmark test of a dispersion corrected revised Tao-Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids; Jana S., Myneni H., Śmiga S., Constantin L.A., Samal P.; Journal of Chemical Physics (155); 114102 (2021) 10.1063/5.0060538

Ag/mgo nanoparticles via gas aggregation nanocluster source for perovskite solar cell engineering; Caleffi M., Mariani P., Bertoni G., Paolicelli G., Pasquali L., Agresti A., Pescetelli S., Carlo A.D., De Renzi V., D’addato S.; Materials (14); 5507 (2021) 10.3390/ma14195507

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) 10.1103/PhysRevB.104.115157

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) 10.1021/acs.jctc.1c00211

The role of selenium vacancies in the enhancement of electrocatalytic activity of CoNiSe2 for the oxygen evolution reaction; El Jaouhari A., Slassi A., Zhang B., Pershin A., Liu W., Cornil D., Liu X., Zhu J.; Journal of Power Sources (514); 230596 (2021) 10.1016/j.jpowsour.2021.230596

Measurement of multipole phases in optics and electron microscopy by means of conformal transformations; Ruffato G., Rotunno E., Grillo V.; Nuovo Cimento della Societa Italiana di Fisica C (44); 114 (2021) 10.1393/ncc/i2021-21114-6

Nonlocal exchange and correlation energy functionals using the Yukawa potential as ingredient: Application to the linear response of the uniform electron gas; Constantin L.A., Sarcinella F., Fabiano E., Della Sala F.; Physical Review B (104); 165114 (2021) 10.1103/PhysRevB.104.165114

Graphene Confers Ultralow Friction on Nanogear Cogs; Mescola A., Paolicelli G., Ogilvie S.P., Guarino R., McHugh J.G., Rota A., Iacob E., Gnecco E., Valeri S., Pugno N.M., Gadhamshetty V., Rahman M.M., Ajayan P., Dalton A.B., Tripathi M.; Small (17); 2104487 (2021) 10.1002/smll.202104487

A sorter for electrons based on magnetic elements; Pozzi G., Rosi P., Tavabi A.H., Karimi E., Dunin-Borkowski R.E., Grillo V.; Ultramicroscopy (231); 113287 (2021) 10.1016/j.ultramic.2021.113287

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) 10.1109/ACCESS.2021.3119898

Multipole-phase division multiplexing; Ruffato G., Grillo V., Romanato F.; Optics Express (29); 38095-38108 (2021) 10.1364/OE.438898

The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study; Maji R., Contreras-García J., Capron N., Degoli E., Luppi E.; Journal of Chemical Physics (155); 174704 (2021) 10.1063/5.0067252

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

Biogenic synthesis and characterization of antioxidant and antimicrobial silver nanoparticles using flower extract of couroupita guianensis aubl.; Singh R., Hano C., Tavanti F., Sharma B.; Materials (14); 6854 (2021) 10.3390/ma14226854

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) 10.1038/s41467-021-26973-7

Synthesis of electrospun NASICON Li1.5Al0.5Ge1.5(PO4)3 solid electrolyte nanofibers by control of germanium hydrolysis; la Monaca A., Girard G., Savoie S., Bertoni G., Krachkovskiy S., Vijh A., Pierini F., Rosei F., Paolella A.; Journal of the Electrochemical Society (168); A12 (2021) 10.1149/1945-7111/ac334a

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) 10.1103/PhysRevApplied.16.054034

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) 10.1088/1367-2630/ac3ff9

The Gecko^® Approach to Friction: A Novel Teaching Learning Sequence; Scorzoni C., Goldoni G., De Renzi V.; Challenges in Physics Education 273-285 (2021) 10.1007/978-3-030-78720-2_19

Measuring the temperature of plasmonic systems in ultrafast pump-probe experiments; Sygletou M., Ferrera M., Valle G.D., Magnozzi M., Catone D., O’keeffe P., Paladini A., Toschi F., Benedetti S., Torelli P., Mattera L., Canepa M., Bisio F.; International Conference on Metamaterials, Photonic Crystals and Plasmonics 680-681 (2021)

Tribological response of laser-textured steel pins with low-dimensional micrometric patterns; Fiaschi G., Di Lauro M., Ballestrazzi A., Rota A., Biscarini F., Valeri S.; Tribology International (149); 105548 (2020) 10.1016/j.triboint.2019.01.007

Platinum carbonyl clusters decomposition on defective graphene surface; Gaboardi M., Tatti R., Bertoni G., Magnani G., Della Pergola R., Aversa L., Verucchi R., Pontiroli D., Riccò M.; Surface Science (691); 121499 (2020) 10.1016/j.susc.2019.121499

Monitoring water and oxygen splitting at graphene edges and folds: Insights into the lubricity of graphitic materials; Restuccia P., Ferrario M., Righi M.; Carbon (156); 93-103 (2020) 10.1016/j.carbon.2019.09.040

Design of electrostatic phase elements for sorting the orbital angular momentum of electrons; Pozzi G., Grillo V., Lu P.H., Tavabi A.H., Karimi E., Dunin-Borkowski R.E.; Ultramicroscopy (208); 112861 (2020) 10.1016/j.ultramic.2019.112861

Reduced cerium configurations in CeO2/Ag inverse catalysis; Righi G., Anderlini L., Magri R.; Materials Letters (261); 126935 (2020) 10.1016/j.matlet.2019.126935

Strong Coupling with Light Enhances the Photoisomerization Quantum Yield of Azobenzene; Fregoni J., Granucci G., Persico M., Corni S.; Chem (6); 250-265 (2020) 10.1016/j.chempr.2019.11.001

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

Optical Properties of Lead-Free Double Perovskites by Ab Initio Excited-State Methods; Palummo M., Berrios E., Varsano D., Giorgi G.; ACS Energy Letters 457-463 (2020) 10.1021/acsenergylett.9b02593

Full-field mode sorter using two optimized phase transformations for high-dimensional quantum cryptography; Fickler R., Bouchard F., Giese E., Grillo V., Leuchs G., Karimi E.; Journal of Optics (United Kingdom) (22); 024001 (2020) 10.1088/2040-8986/ab6303

Pressure-induced antiferromagnetic dome in the heavy-fermion Yb2Pd2In1-xSnx system; Lamura G., Onuorah I.J., Bonfà P., Sanna S., Shermadini Z., Khasanov R., Orain J.C., Baines C., Gastaldo F., Giovannini M., Čurlík I., Dzubinska A., Pristas G., Reiffers M., Martinelli A., Ritter C., Joseph B., Bauer E., De Renzi R., Shiroka T.; Physical Review B (101); 054410 (2020) 10.1103/PhysRevB.101.054410

Nickel addition to optimize the hydrogen storage performance of lithium intercalated fullerides; Aramini M., Magnani G., Pontiroli D., Milanese C., Girella A., Bertoni G., Gaboardi M., Zacchini S., Marini A., Riccò M.; Materials Research Bulletin (126); 110848 (2020) 10.1016/j.materresbull.2020.110848

Modulation of the magnetic properties of gold-spinel ferrite heterostructured nanocrystals; Fantechi E., Innocenti C., Bertoni G., Sangregorio C., Pineider F.; Nano Research (13); 785-794 (2020) 10.1007/s12274-020-2696-x

A monolayer transition-metal dichalcogenide as a topological excitonic insulator; Varsano D., Palummo M., Molinari E., Rontani M.; Nature Nanotechnology (15); 367-372 (2020) 10.1038/s41565-020-0650-4

Discovering the Influence of Lithium Loss on Garnet Li7La3Zr2O12Electrolyte Phase Stability; Paolella A., Zhu W., Bertoni G., Savoie S., Feng Z., Demers H., Gariepy V., Girard G., Rivard E., Delaporte N., Guerfi A., Lorrmann H., George C., Zaghib K.; ACS Applied Energy Materials (3); 3415-3424 (2020) 10.1021/acsaem.9b02401

Tailoring the plasmonic properties of metals: The case of substoichiometric titanium nitride; Catellani A., D'Amico P., Calzolari A.; Physical Review Materials (4); 015201 (2020) 10.1103/PhysRevMaterials.4.015201

Reproducibility in G0W0 calculations for solids; Rangel T., Del Ben M., Varsano D., Antonius G., Bruneval F., da Jornada F.H., van Setten M.J., Orhan O.K., O'Regan D.D., Canning A., Ferretti A., Marini A., Rignanese G.M., Deslippe J., Louie S.G., Neaton J.B.; Computer Physics Communications (255); 107242 (2020) 10.1016/j.cpc.2020.107242

Original design of a patterned multiferroic heterostructure for electrical control of the magnetic shape anisotropy; Polewczyk V., Vinai G., Motti F., Dal Zilio S., Capaldo P., Sygletou M., Benedetti S., Rossi G., Torelli P.; Journal of Magnetism and Magnetic Materials (507); 166816 (2020) 10.1016/j.jmmm.2020.166816

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems; Tancogne-Dejean N., Oliveira M.J.T., Andrade X., Appel H., Borca C.H., Le Breton G., Buchholz F., Castro A., Corni S., Correa A.A., De Giovannini U., Delgado A., Eich F.G., Flick J., Gil G., Gomez A., Helbig N., Hübener H., Jestädt R., Jornet-Somoza J., Larsen A.H., Lebedeva I.V., Lüders M., Marques M.A.L., Ohlmann S.T., Pipolo S., Rampp M., Rozzi C.A., Strubbe D.A., Sato S.A., Schäfer C., Theophilou I., Welden A., Rubio A.; Journal of Chemical Physics (152); 124119 (2020) 10.1063/1.5142502

Vibrational spectral fingerprinting for chemical recognition of biominerals; Calzolari A., Pavan B., Curtarolo S., Buongiorno Nardelli M., Fornari M.; ChemPhysChem (21); 770-778 (2020) 10.1002/cphc.202000016

Continuous-time quantum walks on planar lattices and the role of the magnetic field; Razzoli L., Paris M.G.A., Bordone P.; Physical Review A (101); 032336 (2020) 10.1103/PhysRevA.101.032336

Quantum ESPRESSO toward the exascale; Giannozzi P., Baseggio O., Bonfà P., Brunato D., Car R., Carnimeo I., Cavazzoni C., De Gironcoli S., Delugas P., Ferrari Ruffino F., Ferretti A., Marzari N., Timrov I., Urru A., Baroni S.; Journal of Chemical Physics (152); 154105 (2020) 10.1063/5.0005082

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

An open quantum system theory for polarizable continuum models; Guido C.A., Rosa M., Cammi R., Corni S.; Journal of Chemical Physics (152); 174114 (2020) 10.1063/5.0003523

Toward an All-Ceramic Cathode–Electrolyte Interface with Low-Temperature Pressed NASICON Li1.5Al0.5Ge1.5(PO4)3 Electrolyte; Paolella A., Zhu W., Bertoni G., Perea A., Demers H., Savoie S., Girard G., Delaporte N., Guerfi A., Rumpel M., Lorrmann H., Demopoulos G.P., Zaghib K.; Advanced Materials Interfaces (7); 2000164 (2020) 10.1002/admi.202000164

Intrinsic edge excitons in two-dimensional MoS2; D'Amico P., Gibertini M., Prezzi D., Varsano D., Ferretti A., Marzari N., Molinari E.; Physical Review B (101); 161410 (2020) 10.1103/PhysRevB.101.161410

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

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo; Nakano K., Attaccalite C., Barborini M., Capriotti L., Casula M., Coccia E., Dagrada M., Genovese C., Luo Y., Mazzola G., Zen A., Sorella S.; Journal of Chemical Physics (152); 204121 (2020) 10.1063/5.0005037

Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods; Marcheselli J., Chateau D., Lerouge F., Baldeck P., Andraud C., Parola S., Baroni S., Corni S., Garavelli M., Rivalta I.; Journal of Chemical Theory and Computation (16); 3807-3815 (2020) 10.1021/acs.jctc.0c00269

Magnetic Nanoparticles Coated with (R)-9-Acetoxystearic Acid for Biomedical Applications; Micheletti G., Boga C., Telese D., Cassani M.C., Boanini E., Nitti P., Ballarin B., Ghirri A., Barucca G., Rinaldi D.; ACS Omega (5); 12707-12715 (2020) 10.1021/acsomega.0c00163

Surface Reactivity of Ag-Modified Ceria to Hydrogen: A Combined Experimental and Theoretical Investigation; Benedetti S., Righi G., Luches P., D'Addato S., Magri R., Selloni A.; ACS Applied Materials and Interfaces (12); 27682-27690 (2020) 10.1021/acsami.0c03968

Influence of organic promoter gradient on the MoS2growth dynamics; Rotunno E., Bosi M., Seravalli L., Salviati G., Fabbri F.; Nanoscale Advances (2); 2352-2362 (2020) 10.1039/d0na00147c

Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: The role of size, passivation, symmetry and phase; Ossicini S., Marri I., Amato M., Palummo M., Canadell E., Rurali R.; Faraday Discussions (222); 217-239 (2020) 10.1039/c9fd00085b

Model lipid systems and their use to evaluate the phase state of biomembranes, their mechanical properties and the effect of non-conventional antibiotics: the case of daptomycin; Balleza D., Mescola A., Alessandrini A.; European Biophysics Journal (49); 401-408 (2020) 10.1007/s00249-020-01445-w

Unveiling the Physics behind Hybrid Functionals; Śmiga S., Constantin L.A.; Journal of Physical Chemistry A (124); 5606-5614 (2020) 10.1021/acs.jpca.0c04156

Ultrafast Formation of Small Polarons and the Optical Gap in CeO2; Pelli Cresi J.S., Di Mario L., Catone D., Martelli F., Paladini A., Turchini S., D'Addato S., Luches P., O'Keeffe P.; Journal of Physical Chemistry Letters (11); 5686-5691 (2020) 10.1021/acs.jpclett.0c01590

Microwave photon detectors based on semiconducting double quantum dots; Ghirri A., Cornia S., Affronte M.; Sensors (Switzerland) (20); 1-16 4010 (2020) 10.3390/s20144010

Atomistic insight into the aggregation of [Au25(SR)18]^{: Q}nanoclusters; Vanzan M., Rosa M., Corni S.; Nanoscale Advances (2); 2842-2852 (2020) 10.1039/d0na00213e

Increasing Optical Efficiency in the Telecommunication Bands of Strain-Engineered Ga (As,Bi) Alloys; Tisbi E., Placidi E., Magri R., Prosposito P., Francini R., Zaganelli A., Cecchi S., Zallo E., Calarco R., Luna E., Honolka J., Vondráček M., Colonna S., Arciprete F.; Physical Review Applied (14); 014028 (2020) 10.1103/PhysRevApplied.14.014028

Unraveling the mechanism of the one-pot synthesis of exchange coupled Co-based nano-heterostructures with a high energy product; Muzzi B., Albino M., Innocenti C., Petrecca M., Cortigiani B., Fernández C.D.J., Bertoni G., Fernandez-Pacheco R., Ibarra A., Marquina C., Ibarra M.R., Sangregorio C.; Nanoscale (12); 14076-14086 (2020) 10.1039/d0nr01361g

Two-electron selective coupling in an edge-state based conditional phase shifter; Bellentani L., Forghieri G., Bordone P., Bertoni A.; Physical Review B (102); 035417 (2020) 10.1103/PhysRevB.102.035417

Insights into the effect of curcumin and (–)-epigallocatechin-3-gallate on the aggregation of aβ(1–40) monomers by means of molecular dynamics; Tavanti F., Pedone A., Menziani M.C.; International Journal of Molecular Sciences (21); 1-15 5462 (2020) 10.3390/ijms21155462

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

Storage and retrieval of microwave pulses with molecular spin ensembles; Bonizzoni C., Ghirri A., Santanni F., Atzori M., Sorace L., Sessoli R., Affronte M.; npj Quantum Information (6); 68 (2020) 10.1038/s41534-020-00296-9

Surface reducibility, reactivity, and stability induced by noble metal modifications on the γ -Fe2O3maghemite (001) surfaces; Righi G., Magri R.; Journal of Physics Condensed Matter (32); 425004 (2020) 10.1088/1361-648X/aba21c

Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations; Śmiga S., Constantin L.A.; Journal of Chemical Theory and Computation (16); 4983-4992 (2020) 10.1021/acs.jctc.0c00328

Hydrodynamical description for magneto-transport in the strange metal phase of Bi-2201; Amoretti A., Meinero M., Brattan D.K., Caglieris F., Giannini E., Affronte M., Hess C., Buechner B., Magnoli N., Putti M.; Physical Review Research (2); 023387 (2020) 10.1103/PhysRevResearch.2.023387

Thermal assisted tailoring of magnetic coercivity in Iron thin films on unstable Lithium Niobate substrate; Polewczyk V., Vinai G., Motti F., Santhosh S., Benedetti S., Rossi G., Torelli P.; Journal of Magnetism and Magnetic Materials (515); 167257 (2020) 10.1016/j.jmmm.2020.167257

Efficient yet accurate dispersion-corrected semilocal exchange-correlation functionals for non-covalent interactions; Patra A., Jana S., Constantin L.A., Samal P.; Journal of Chemical Physics (153); 084117 (2020) 10.1063/5.0011849

Halide pb-free double-perovskites: Ternary vs. quaternary stoichiometry; Palummo M., Varsano D., Berríos E., Yamashita K., Giorgi G.; Energies (13); 3516 (2020) 10.3390/en13143516

Controlling the TiN Electrode Work Function at the Atomistic Level: A First Principles Investigation; Calzolari A., Catellani A.; IEEE Access (8); 156308-156313 9171237 (2020) 10.1109/ACCESS.2020.3017726

Methane Activation on Metal-Doped (111) and (100) Ceria Surfaces with Charge-Compensating Oxygen Vacancies; Righi G., Magri R., Selloni A.; Journal of Physical Chemistry C (124); 17578-17585 (2020) 10.1021/acs.jpcc.0c03320

Defect-assisted synthesis of magneto-plasmonic silver-spinel ferrite heterostructures in a flower-like architecture; Sanna Angotzi M., Mameli V., Cara C., Grillo V., Enzo S., Musinu A., Cannas C.; Scientific Reports (10); 17015 (2020) 10.1038/s41598-020-73502-5

Compressive strain formation in surface-damaged crystals; Ferrari C., Beretta S., Rotunno E., Korytár D., Zaprazny Z.; Journal of Applied Crystallography (53); 629-634 (2020) 10.1107/S1600576720003702

NMR Study of Spin Dynamics in V7Zn and V7Ni Molecular Rings; Adelnia F., Arosio P., Mariani M., Orsini F., Radaelli A., Sangregorio C., Borsa F., Walsh J.P.S., Winpenny R., Timco G., Lascialfari A.; Applied Magnetic Resonance (51); 1277-1293 (2020) 10.1007/s00723-020-01281-3

Computational insights into the binding of monolayer-capped gold nanoparticles onto amyloid-β fibrils; Tavanti F., Pedone A., Menziani M.C., Alexander-Katz A.; ACS Chemical Neuroscience (11); 3153-3160 (2020) 10.1021/acschemneuro.0c00497

Daptomycin Strongly Affects the Phase Behavior of Model Lipid Bilayers; Mescola A., Ragazzini G., Alessandrini A.; Journal of Physical Chemistry B (124); 8562-8571 (2020) 10.1021/acs.jpcb.0c06640

Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy; Cavani N., De Corato M., Ruini A., Prezzi D., Molinari E., Lodi Rizzini A., Rosi A., Biagi R., Corradini V., Wang X.Y., Feng X., Narita A., Müllen K., De Renzi V.; Nanoscale (12); 19681-19688 (2020) 10.1039/d0nr05763k

Effects of Ligand Binding on the Energy Landscape of Acyl-CoA-Binding Protein; Sonar P., Bellucci L., Mossa A., Heidarsson P.O., Kragelund B.B., Cecconi C.; Biophysical Journal (119); 1821-1832 (2020) 10.1016/j.bpj.2020.09.016

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

Electronic band structure of layers within meta generalized gradient approximation of density functionals; Patra A., Patra B., Constantin L.A., Samal P.; Physical Review B (102); 045135 (2020) 10.1103/PhysRevB.102.045135

Continuous-time quantum walks in the presence of a quadratic perturbation; Candeloro A., Razzoli L., Cavazzoni S., Bordone P., Paris M.G.A.; Physical Review A (102); 042214 (2020) 10.1103/PhysRevA.102.042214

Development of a Terahertz scanning apparatus with automatic object detection capabilities; Rugliancich A., Paoletti R., Biesuz N., Bitossi M., Paolucci F., Stiaccini L.; Proceedings of SPIE - The International Society for Optical Engineering (11541); 115410I (2020) 10.1117/12.2574055

Hierarchical Short- and Medium-Range Order Structures in Amorphous Ge xSe1- xfor Selectors Applications; Tavanti F., Dianat B., Catellani A., Calzolari A.; ACS Applied Electronic Materials (2); 2961-2969 (2020) 10.1021/acsaelm.0c00581

Surface Effects on Pyrene Luminescence Excitation; Ritter J.R., Caldas M.J., Da Silva T.J., Calzolari A., McCluskey M.D.; ACS Applied Electronic Materials (2); 2806-2812 (2020) 10.1021/acsaelm.0c00482

Nanostructured SMFEO3 gas sensors: Investigation of the gas sensing performance reproducibility for colorectal cancer screening; Gaiardo A., Zonta G., Gherardi S., Malagù C., Fabbri B., Valt M., Vanzetti L., Landini N., Casotti D., Cruciani G., Della Ciana M., Guidi V.; Sensors (Switzerland) (20); 1-16 5910 (2020) 10.3390/s20205910

Combination of Electron Energy-loss Spectroscopy and Orbital Angular Momentum Spectroscopy. Applications to Electron Magnetic Chiral Dichroism, Plasmon-loss, and Core-loss; Bertoni G., Rotunno E., Tavabi A., Zanfrognini M., Rosi P., Frabboni S., Karimi E., Dunin-Borkowski R., Grillo V.; Microscopy and Microanalysis (2020) 10.1017/S1431927620019212

Coupling Nanostructured CsNiCr Prussian Blue Analogue to Resonant Microwave Fields; Ghirri A., Herrero C., Mazérat S., Mallah T., Moze O., Affronte M.; Advanced Quantum Technologies (3); 1900101 (2020) 10.1002/qute.201900101

Improved solid stability from a screened range-separated hybrid functional by satisfying semiclassical atom theory and local density linear response; Jana S., Patra B., Śmiga S., Constantin L.A., Samal P.; Physical Review B (102); 155107 (2020) 10.1103/PhysRevB.102.155107

How the observation in a new custom basis based on orbital angular momentum space could improve our dose effective reconstruction of the protein structure; Troiani F., Rotunno E., Frabboni S., Ravelli R., Peters P., Karimi E., Grillo V.; Microscopy and Microanalysis (2020) 10.1017/S1431927620017195

Water-Mediated ElectroHydrogenation of CO2at Near-Equilibrium Potential by Carbon Nanotubes/Cerium Dioxide Nanohybrids; Valenti G., Melchionna M., Montini T., Boni A., Nasi L., Fonda E., Criado A., Zitolo A., Voci S., Bertoni G., Bonchio M., Fornasiero P., Paolucci F., Prato M.; ACS Applied Energy Materials (3); 8509-8518 (2020) 10.1021/acsaem.0c01145

Adsorption and Motion of Single Molecular Motors on TiO2(110); Jacobson P., Prezzi D., Liu D., Schied M., Tour J.M., Corni S., Calzolari A., Molinari E., Grill L.; Journal of Physical Chemistry C (124); 24776-24785 (2020) 10.1021/acs.jpcc.0c07065

Modelling photosystem i as a complex interacting network: Modelling the photosynthetic system i as complex interacting network; Montepietra D., Bellingeri M., Ross A.M., Scotognella F., Cassi D.; Journal of the Royal Society Interface (17); 0813 (2020) 10.1098/rsif.2020.0813

Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures; Marri I., Amato M., Bertocchi M., Ferretti A., Varsano D., Ossicini S.; Physical Chemistry Chemical Physics (22); 25593-25605 (2020) 10.1039/d0cp04013d

Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms; Jana S., Śmiga S., Constantin L.A., Samal P.; Journal of Chemical Theory and Computation (16); 7413-7430 (2020) 10.1021/acs.jctc.0c00823

Bandgap determination from individual orthorhombic thin cesium lead bromide nanosheets by electron energy-loss spectroscopy; Brescia R., Toso S., Ramasse Q., Manna L., Shamsi J., Downing C., Calzolari A., Bertoni G.; Nanoscale Horizons (5); 1610-1617 (2020) 10.1039/d0nh00477d

The RNA Polymerase α Subunit Recognizes the DNA Shape of the Upstream Promoter Element; Lara-Gonzalez S., Dantas MacHado A.C., Rao S., Napoli A.A., Birktoft J., Di Felice R., Rohs R., Lawson C.L.; Biochemistry (59); 4523-4532 (2020) 10.1021/acs.biochem.0c00571

Hybrid theoretical models for molecular nanoplasmonics; Coccia E., Fregoni J., Guido C.A., Marsili M., Pipolo S., Corni S.; Journal of Chemical Physics (153); 200901 (2020) 10.1063/5.0027935

Interplay between morphology and magnetoelectric coupling in Fe/PMN-PT multiferroic heterostructures studied by microscopy techniques; Motti F., Vinai G., Bonanni V., Polewczyk V., Mantegazza P., Forrest T., MacCherozzi F., Benedetti S., Rinaldi C., Cantoni M., Cassese D., Prato S., Dhesi S.S., Rossi G., Panaccione G., Torelli P.; Physical Review Materials (4); 114418 (2020) 10.1103/PhysRevMaterials.4.114418

Uncollapsed LaFe2 As2 phase: Compensated, highly doped, electron-phonon-coupled, iron-based superconductor; Pallecchi I., Iyo A., Ogino H., Affronte M., Putti M.; Physical Review Materials (4); 114803 (2020) 10.1103/PhysRevMaterials.4.114803

Dynamical diffraction effects in STEM orbital angular momentum resolved electron energy-loss magnetic chiral dichroism; Zanfrognini M., Rotunno E., Rusz J., Dunin Borkowski R.E., Karimi E., Frabboni S., Grillo V.; Physical Review B (102); 184420 (2020) 10.1103/PhysRevB.102.184420

Adjusting the Néel relaxation time of Fe3O4/Zn xCo1-xFe2O4core/shell nanoparticles for optimal heat generation in magnetic hyperthermia; Fabris F., Lohr J., Lima E., De Almeida A.A., Troiani H.E., Rodríguez L.M., Vásquez Mansilla M., Aguirre M.H., Goya G.F., Rinaldi D., Ghirri A., Peddis D., Fiorani D., Zysler R.D., De Biasi E., Winkler E.L.; Nanotechnology (32); 065703 (2020) 10.1088/1361-6528/abc386

Empty electron states in cobalt-intercalated graphene; Calloni A., Bussetti G., Avvisati G., Jagadeesh M.S., Pacilè D., Ferretti A., Varsano D., Cardoso C., Duò L., Ciccacci F., Betti M.G.; Journal of Chemical Physics (153); 214703 (2020) 10.1063/5.0021814

Insights from the density functional performance of water and water-solid interactions: SCAN in relation to other meta-GGAs; Jana S., Patra A., Asmiga S., Constantin L.A., Samal P.; Journal of Chemical Physics (153); 214116 (2020) 10.1063/5.0028821

Antibacterial effect of aluminum surfaces untreated and treated with a special anodizing based on titanium oxide approved for food contact; Di Cerbo A., Mescola A., Iseppi R., Canton R., Rossi G., Stocchi R., Loschi A.R., Alessandrini A., Rea S., Sabia C.; Biology (9); 1-17 456 (2020) 10.3390/biology9120456

Ensemble Density Functional Theory: Insight from the Fluctuation-Dissipation Theorem; Gould T., Stefanucci G., Pittalis S.; Physical Review Letters (125); 233001 (2020) 10.1103/PhysRevLett.125.233001

Doping of III-V Arsenide and Phosphide Wurtzite Semiconductors; Giorgi G., Amato M., Ossicini S., Cartoixà X., Canadell E., Rurali R.; Journal of Physical Chemistry C (2020) 10.1021/acs.jpcc.0c09391

Electronic structure of MPX3trichalcogenide monolayers in density functional theory: A case study with four compounds (M = Mn, Fe; X = S, Se); Sen P., Chouhan R.K.; Electronic Structure (2); 025003 (2020) 10.1088/2516-1075/ab942a

Ab initio simulations of semiconductor surfaces and interfaces; Calzolari A., Cicero G., Catellani A.; Springer Handbooks 119-153 (2020) 10.1007/978-3-030-46906-1_5

Prototyping Ultrafast Charge Separation by Means of Time-Dependent Density Functional Methods; Rozzi C.A., Pittalis S.; Handbook of Materials Modeling: Applications: Current and Emerging Materials, Second Edition 325-343 (2020) 10.1007/978-3-319-44680-6_25

Generation of electron vortices using nonexact electric fields; Tavabi A.H., Larocque H., Lu P.H., Duchamp M., Grillo V., Karimi E., Dunin-Borkowski R.E., Pozzi G.; Physical Review Research (2); 013185 (2020) 10.1103/PhysRevResearch.2.013185

Polar Step-Driven Metal Nucleation and Growth: The Ag/ZnO(101̅0) Case; Benedetti S., Valenti I., Valeri S., Castilla S., Touzé E., Bronstein Y., Toumar A., Finocchi F., Lazzari R.; Journal of Physical Chemistry C (124); 6130-6140 (2020) 10.1021/acs.jpcc.9b11464

Fabrication of a low-cost on-stage cell incubator with full automation; Ragazzini G., Mescola A., Corsi L., Alessandrini A.; Journal of Biological Education (53); 165-173 (2019) 10.1080/00219266.2018.1451772

Corrigendum to “Tribochemistry of graphene on iron and its possible role in lubrication of steel” [Carbon 106 (2016) 118–124](S0008622316303797)(10.1016/j.carbon.2016.05.025); Restuccia P., Righi M.; Carbon (141); 794 (2019) 10.1016/j.carbon.2018.10.013

Core-Shell Charge Transfer in Plasmonic Fe@Ag Nanoparticles on MgO Film; Benedetti S., Valenti I., Valeri S.; Journal of Physical Chemistry C (123); 8206-8211 (2019) 10.1021/acs.jpcc.8b08478

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