Atomistic simulations of gold surface functionalization for nanoscale biosensors applications,
S. Dutta, L. Bellucci, M. Agostini, M. Gagliardi, S. Corni, M. Cecchini, and G. Brancolini,
Nanotechnology 32, 095702 (2021); doi: 10.1088/1361-6528/abc6dc
A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures,
S.M.V. Pinto, N. Tasinato, V. Barone, L. Zanetti-Polzi, and I. Daidone,
J. Chem. Phys. 154, 084105 (2021); doi: 10.1063/5.0038913
Challenges in Controlled Thermal Deposition of Organic Diradicals,
T. Junghoefer, N.M. Gallagher, K. Kolanji, E. Giangrisostomi, R. Ovsyannikov, T. Chassé, M. Baumgarten, A. Rajca, A. Calzolari, and M.B. Casu,
Chem. Mater. 33, 6, 2019–2028 (2021); doi: 10.1021/acs.chemmater.0c03880
Deterministic synthesis of Cu9S5 flakes assisted by single-layer graphene arrays,
A. Portone, L. Bellucci, D. Convertino, F. Mezzadri, G. Piccinini, M.A. Giambra, V. Miseikis, F. Rossi, C. Coletti, and F. Fabbri,
Nanoscale Adv. 5, (2021); doi: 10.1039/D0NA00997K
Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations,
F. Tavanti, A. Pedone, and M.C. Menziani,
Int. J. Mol. Sci. 22 (1), 26 (2021); doi: 10.3390/ijms22010026
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
In Silico design, building and gas adsorption of nano-porous graphene scaffolds,
L. Bellucci, F. Delfino, and V. Tozzini,
Nanotechnology 32 (4), 045704 (2021); doi: 10.1088/1361-6528/abbe57
Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure,
C. Cardoso, G. Avvisati, P. Gargiani, M. Sbroscia, M.S. Jagadeesh, C. Mariani, D.A. Leon, D. Varsano, A. Ferretti, and M.G. Betti,
Phys. Rev. Materials 5, 014405 (2021); doi: 10.1103/PhysRevMaterials.5.014405
Molecular Dynamics Simulations of a Catalytic Multivalent Peptide–Nanoparticle Complex,
S. Dutta, S. Corni, and G. Brancolini,
Int. J. Mol. Sci. 22 (7), 3624 (2021); doi: 10.3390/ijms22073624
Multiple exciton generation in isolated and interacting silicon nanocrystals,
I. Marri and S. Ossicini,
Nanoscale 13, 12119 (2021); doi: 10.1039/D1NR01747K
Narrowing of d bands of FeCo layers intercalated under graphene,
D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D.A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M.G. Betti,
Appl. Phys. Lett. 118, 121602 (2021); doi: 10.1063/5.0047266
New 1,3-Disubstituted Benzo[h]Isoquinoline Cyclen-Based Ligand Platform: Synthesis, Eu3+ Multiphoton Sensitization and Imaging Applications,
S. Di Pietro, D. Iacopini, B. Storti, R. Nifosì, V. Di Bussolo, M. Pineschi, A. Moscardini, G. Signore, and R. Bizzarri,
Molecules 26 (1), 58 (2021); doi: 10.3390/molecules26010058
Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach,
A. Guandalini, C. Cocchi, S. Pittalis, A. Ruini, and C. A. Rozzi,
Phys. Chem. Chem. Phys. 23, 10059-10069 (2021); doi: 10.1039/D0CP04958A
Photoluminescence emission induced by localized states in halide-passivated colloidal two-dimensional WS2 nanoflakes,
R. Mastria, A. Loiudice, J. Vávra, C. Nobile, R. Scarfiello, P. D. Cozzoli, A. Kovtun, A. Liscio, N. Sestu, D. Marongiu, F. Quochi, R. Buonsanti, M. Saba, A. Calzolari, and A. Rizzo,
J. Mater. Chem. C 9, 2398-2407 (2021); doi: 10.1039/D0TC05285J
Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation,
L. Zanetti-Polzi, R. Djemili, S. Durot, V. Heitz, I. Daidone, and B. Ventura,
Chem. A Eu. Jour. 72 (26), 17514-17524 (2020); doi: 10.1002/chem.202003151
Controlling the TiN Electrode Work Function at the Atomistic Level: A First Principles Investigation,
A. Calzolari and A. Catellani,
IEEE Access 8, 156308-156313 (2020); doi: 10.1109/ACCESS.2020.3017726
Cooperative protein–solvent tuning of proton transfer energetics: carbonic anhydrase as a case study,
L. Zanetti-Polzi, M. Aschi, and I. Daidone,
Phys. Chem. Chem. Phys. 22, 19975-19981 (2020); doi: 10.1039/D0CP03652H
Density-Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms,
T. Gould and S. Pittalis,
Australian Journal of Chemistry 73(8), 714-723 (2020); doi: 10.1071/CH19504
Dynamics and structural communication in the ternary complex of fully phosphorylated V2 vasopressin receptor, vasopressin, and β-arrestin 1,
L. Bellucci, A. Felline, and F. Fanelli, Biochimica et Biophysica Acta (BBA) – Biomembranes 1862(9), 183355 (2020); doi: 10.1016/j.bbamem.2020.183355
Editorial: Multiscale Modeling From Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations,
G. Palermo, A.M.J.J. Bonvin, M. Dal Peraro, R.E. Amaro, and V. Tozzini,
Front Mol Biosci 7, 9035-9044 (2020); doi: 10.1021/acs.jpcc.0c00350
Efficient molecule discrimination in electron microscopy through an optimized orbital angular momentum sorter,
F. Troiani, E. Rotunno, S. Frabboni, R. B. G. Ravelli, P. J. Peters, E. Karimi, and V. Grillo,
Phys. Rev. A 102, 043510 (2020); doi: 10.1103/PhysRevA.102.043510
Empty electron states in cobalt-intercalated graphene,
A. Calloni, G. Bussetti, G. Avvisati, M.S. Jagadeesh, D. Pacilè, A. Ferretti, D. Varsano, C. Cardoso, L. Duò, F. Ciccacci, and M.G. Betti,
J. Chem. Phys. 153, 214703 (2020); doi: 10.1063/5.0021814
Ensemble Density Functional Theory: Insight from the Fluctuation-Dissipation Theorem,
T. Gould, G. Stefanucci, and S. Pittalis,
Phys. Rev. Lett. 125, 233001 (2020); doi: 10.1103/PhysRevLett.125.233001
Evolutionary Switches Structural Transitions via Coarse-Grained Models,
F. Delfino, Y. Porozov, E. Stepanov, G. Tamazian, and V. Tozzini,
Journal of Computational Biology 27(2), 189-199 (2020); doi: 10.1039/d0sc04942e
Extremely Efficient Photocurrent Generation in Carbon Nanotube Photodiodes Enabled by a Strong Axial Electric Field,
D.R. McCulley, M.J. Senger, A. Bertoni, V. Perebeinos, and E.D. Minot,
Nano Lett. 20 (1), 433–440 (2020); doi: 10.1021/acs.nanolett.9b04151
Fully Atomistic Multiscale Approach for pKa Prediction,
L. Zanetti-Polzi, I. Daidone, and A. Amadei,
J. Phys. Chem. B 124, 23, 4712–4722 (2020); doi: 10.1021/acs.jpcb.0c01752
Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry,
M. Palummo, D. Varsano, E. Berríos, K. Yamashita, and G. Giorgi,
Energies 13 (14), 3516 (2020); doi: 10.3390/en13143516
Modeling amino-acid side chain infrared spectra: the case of carboxylic residues,
S.M. Vieira Pinto, N. Tasinato, V. Barone, A. Amadei, L. Zanetti-Polzi, and I. Daidone,
Phys. Chem. Chem. Phys. 22, 3008-3016 (2020); doi: 10.1039/C9CP04774C
Protein-Mutation-Induced Conformational Changes of the DNA and Nuclease Domain in CRISPR/Cas9 Systems by Molecular Dynamics Simulations,
A. Ray and R. Di Felice,
J. Phys. Chem. B 124 (11), 2168–2179 (2020); doi: 10.1021/acs.jpcb.9b07722
Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures,
I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini,
Phys. Chem. Chem. Phys. 22, 25593 (2020); doi: 10.1039/D0CP04013D
Surface Effects on Pyrene Luminescence Excitation,
J.R. Ritter, M.J. Caldas, T.J. da Silva, A. Calzolari, and M.D. McCluskey,
ACS Appl. Electron. Mater. 2 (9), 2806–2812 (2020); doi: 10.1021/acsaelm.0c00482
Tailoring the plasmonic properties of metals: The case of substoichiometric titanium nitride,
A. Catellani, P. D’Amico, and A. Calzolari,
Phys Rev Mat 4, 015201 (2020); doi: 10.1103/PhysRevMaterials.4.015201
Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules,
J. Krumland, A.M. Valencia, S. Pittalis, C.A. Rozzi, and C. Cocchi,
J. Chem. Phys. 153, 054106 (2020); doi: 10.1063/5.0008194
Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopyural Distortion,
N. Cavani, M. De Corato, A. Ruini, D. Prezzi, E. Molinari, A. Lodi Rizzini, A. Rosi, R. Biagi, V. Corradini, X.Y. Wang, X. L. Feng, A. Narita, K. Mullen, and V. De Renzi,
Nanoscale 12, 19681-19688 (2020): doi: 10.1039/D0NR05763K
III-V semicondutor nanostructures and iontronics: InAs nanowire-based electric double layer field effect transistors,
D. Prete, J. Lieb, V. Demontis, L. Bellucci, V. Tozzini, D. Ercolani, V. Zannier, L. Sorba, S. Ono, F. Beltram, B. Sacépé, and F. Rossella,
AIP Conference Proceedings 2145, 020003 (2019); doi: 10.1063/1.5123564
Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory,
T. Gould, S. Pittalis, J. Toulaouse, E. Kraisler, and L. Kronik,
Phys. Chem. Chem. Phys. 21, 19805-19815 (2019); doi: 10.1039/C9CP03633D
Augmented band gap tunability in indium-doped zinc sulfide nanocrystals,
E. Della Gaspera, J. Griggs, T. Ahmed, S. Walia, E.L.H. Mayes, A. Calzolari, A. Catellani, and J. van Embden,
Nanoscale 11, 3154-3163 (2019); doi: 10.1039/C8NR08830F
Building Minimalist Models for Functionalized Metal Nanoparticles,
G. Brancolini and V. Tozzini,
Front. Mol. Biosci. 6, 50 (2019); doi: 10.3389/fmolb.2019.00050
Coulomb and exchange interaction effects on the exact two-electron dynamics in the Hong-Ou-Mandel interferometer based on Hall edge states,
L. Bellentani, P. Bordone, X. Oriols, and A. Bertoni,
Phys. Rev. B 99, 245415 (2019); doi: 10.1103/PhysRevB.99.245415
Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States,
T. Gould and S. Pittalis,
Phys. Rev. Lett. 123, 016401 (2019); doi: 10.1103/PhysRevLett.123.016401
Enhanced Rashba spin-orbit coupling in core-shell nanowires by the interfacial effect,
P. Wójcik, A. Bertoni, and G. Goldoni,
Appl. Phys. Lett. 114, 073102 (2019); doi: 10.1063/1.5082602
Evidence of a Thermodynamic Ramp for Hole Hopping to Protect a Redox Enzyme from Oxidative Damage,
L. Zanetti-Polzi, I. Daidone, and S. Corni,
J. Phys. Chem. Lett. 10 (7), 1450–1456 (2019); doi: 10.1021/acs.jpclett.9b00403
From the buffer layer to graphene on silicon carbide: exploring morphologies by computer modeling,
L. Bellucci, T. Cavallucci, and V. Tozzini,
Frontiers in Materials 6, 198 (2019); doi: 10.3389/fmats.2019.00198
Fundamental gaps of quantum dots on the cheap,
A. Guandalini, C.A. Rozzi, E. Räsänen, and S. Pittalis,
Phys. Rev. B 99, 125140 (2019); doi: 10.1103/PhysRevB.99.125140
Interconnecting Flexibility, Structural Communication, and Function in RhoGEF Oncoproteins,
A. Felline, L. Belmonte, F. Raimondi, L. Bellucci, and F. Fanelli,
J. Chem. Inf. Model. 59 (10), 4300–4313 (2019); doi: 10.1021/acs.jcim.9b00271
Interfacing a Potential Purely Organic Molecular Quantum Bit with a Real-Life Surface,
F. Ciccullo, A. Calzolari, K. Bader, P. Neugebauer, N.M. Gallagher, A. Rajca, J. van Slageren, and M.B. Casu,
ACS Appl. Mater. Interfaces 11 (1), 1571–1578 (2019); doi: 10.1021/acsami.8b16061
Interplay between interlayer exchange and stacking in CrI3 bilayers, D. Soriano, C. Cardoso, and J. Fernández-Rossier,
Solid State Comm. 299, 113662 (2019); doi: 10.1016/j.ssc.2019.113662
Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates,
M. Guerrini, C. Cocchi, A. Calzolari, D. Varsano, and S. Corni,
J. Phys. Chem. C 123 (11), 6831–6838 (2019); doi: 10.1021/acs.jpcc.8b11709
Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set,
N. Colonna, N.L. Nguyen, A. Ferretti, and N. Marzari,
J. Chem. Theory Comput. 15 (3), 1905–1914 (2019); doi: 10.1021/acs.jctc.8b00976
Lipid-Conjugated Rigidochromic Probe Discloses Membrane Alteration in Model Cells of Krabbe Disease,
G. Abbandonato, B. Storti, I. Tonazzini, M. Stöckl, V. Subramaniam, C. Montis, R. Nifosì, M. Cecchini, G. Signore, and R. Bizzarri,
Bioph. J. 116 (3), 477-486 (2019); doi: 10.1016/j.bpj.2018.11.3141
Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin,
G. Brancolini, H. Lopez, S. Corni, and V. Tozzini,
Int. J. Mol. Sci. 20 (16), 3866 (2019); doi: 10.3390/ijms20163866
Manipulation of spin cluster qubits by electric field induced modulation of exchange coupling, g-factor, and axial anisotropy,
F. Troiani,
Phys. Rev. B 100, 155424 (2019); doi: 10.1103/PhysRevB.100.155424
Multiscale modeling of proteins interaction with functionalized nanoparticles,
G. Brancolini and V. Tozzini,
C. Opinion in Colloid & Interface Science 41, 66-73 (2019); doi: 10.1016/j.cocis.2018.12.001
Multiwavelength Raman spectroscopy of ultranarrow nanoribbons made by solution-mediated bottom-up approach,
D. Rizzo, D. Prezzi, A. Ruini, V. Nagyte, A. Keerthi, A. Narita, U. Beser, F.G. Xu, Y.Y, Mai, X.L. Feng, K. Mullen, E. Molinari, and C. Casiraghi,
Phys. Rev. B 100, 045406 (2019); doi: 10.1103/PhysRevB.100.045406
Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model, G. Gil, S. Pipolo, A. Delgado, C.A. Rozzi, and S. Corni,
J. Chem. Theory Comput. 15 (4), 2306–2319 (2019); doi: 10.1021/acs.jctc.9b00010
Polychromatic emission in a wide energy range from InP-InAs-InP multi-shell nanowires, S. Battiato, S. Wu, V. Zannier, A. Bertoni, G. Goldoni, A. Li, S. Xiao, X.D. Han, F. Beltram, L. Sorba, X. Xu, and F. Rossella,
Nanotechnology 30, 194004 (2019); doi: 10.1088/1361-6528/aafde4
Quantifying the Plasmonic Character of Optical Excitations in a Molecular J-Aggregate, M. Guerrini, A. Calzolari, D. Varsano, and S. Corni,
J. Chem. Theory Comput. 15 (5), 3197–3203 (2019); doi: 10.1021/acs.jctc.9b00220
Readout of a weakly coupled qubit through the use of an auxiliary mode, F. Troiani,
Phys. Lett. A 383 (14), 1536-1542 (2019); doi: 10.1016/j.physleta.2019.02.016
Structural Transition States Explored With Minimalist Coarse Grained Models: Applications to Calmodulin,
F. Delfino, Y. Porozov, E. Stepanov, G. Tamazian, and V. Tozzini, Front. Mol. Biosci. 6, 104 (2019); doi: 10.3389/fmolb.2019.00104
The interaction of peptides and proteins with nanostructures surfaces: a challenge for nanoscience,
G. Brancolini, L. Bellucci, M.C. Maschio, R. Di Felice, and S. Corni,
C. Opinion in Colloid & Interface Science 41, 86–94 (2019); doi: 10.1016/j.cocis.2018.12.003
The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation,
R. Nifosì, B. Mennucci, and C. Filippi,
Phys Chem Chem Phys 21, 18988-18998 (2019); doi: 10.1039/C9CP03722E
Tip-Enhanced Infrared Difference-Nanospectroscopy of the Proton Pump Activity of Bacteriorhodopsin in Single Purple Membrane Patches, V. Giliberti, R. Polito, E. Ritter, M. Broser, P. Hegemann, L. Puskar, U, Schade, L. Zanetti-Polzi, I. Daidone, S. Corni, F. Rusconi, P. Biagioni, L. Baldassarre, and M. Ortolani,
Nano Lett. 19 (5), 3104–3114 (2019); doi: 10.1021/acs.nanolett.9b00512
Adsorption Mechanisms of Nucleobases on the Hydrated Au(111) Surface, M. Rosa, R. Di Felice, and S. Corni,
Langmuir 34 (49), 14749–14756 (2018); doi: 10.1021/acs.langmuir.8b00065
Angle-resolved photoemission spectroscopy from first-principles quantum Monte Carlo, M. 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,
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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,
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Role of Gln222 in Photoswitching of Aequorea Fluorescent Proteins: A Twisting and H-Bonding Affair?, B. Storti, E. Margheritis, G. Abbandonato, G. Domenichini, J. Dreier, I. Testa, G. Garau, R. Nifosì, and R. Bizzarri, ACS Chem. Biol. 13 (8), 2082–2093 (2018); doi: 10.1021/acschembio.8b00267
Screening in Orbital-Density-Dependent Functionals,
N. Colonna, N.L. Nguyen, A. Ferretti, and N. Marzari,
J. Chem. Theory Comput. 14 (5), 2549–2557 (2018); doi: 10.1021/acs.jctc.7b01116
Solid-State Effects on the Optical Excitation of Push–Pull Molecular J-Aggregates by First-Principles Simulations,
Mi. Guerrini, A. Calzolari, and S. Corni,
CS Omega 3 (9), 10481–10486 (2018); doi: 10.1021/acsomega.8b01457
Superlubricity of epitaxial monolayer WS2 on graphene,
H. Büch, A. Rossi, S. Forti, D. Convertino, V. Tozzini, and C. Coletti,
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