Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals.

G. Sansone, A. Ferretti, L. Maschio

Journal of Chemical Physics, 2017, 147, 114101. DOI: 10.1063/1.4986398

Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

G.T. Feliciano, C.Sanz-Navarro, M.D. Coutinho-Neto, P. Ordejon, R.H. Scheicher, A.R. Rocha

Journal of Physical Chemistry B, 2018, 122, 485. DOI: 10.1021/acs.jpcb.7b03475

Probing optical excitations in chevron-like armchair graphene nanoribbons.

R. Denk, A. Lodi-Rizzini, S. Wang, M. Hohage, P. Zeppenfeld, J. Cai, R. Fasel, P. Ruffieux, R. Berger, Z. Chen, A. Narita, X. Feng, K. Mullen, R. Biagi, V. De Renzi, D. Prezzi, A. Ruini, A. Ferretti

Nanoscale, 2017, 9, 18326. DOI: 10.1039/C7NR06175G

Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation

I. Marri, M. Govoni and S. Ossicini

Physics status solidi C, 2017, 14, 1700198. DOI: 10.1002/pssc.201700198

Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study

M. Bertocchi et al.,

Physica status solidi C , 2017,14, 1700193. DOI: 10.1002/pssc.201700193

Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta

N. Papior, N. Lorente, T. Frederiksen, A. García, M. Brandbyge

Computer Physics Communications, 2017, 212, pp. 8-24 DOI: 10.1016/j.cpc.2016.09.022

Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters

V. Obersteiner, G. Huhs, N. Papior, E. Zojer

Nano Letters, 2017, 17 (12), pp 7350–7357. DOI: 10.1021/acs.nanolett.7b03066

Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi‐harmonic approximation

M. Palumbo, A. Dal Corso

Physica Status Solidi b, 2017, 254 (9). DOI: 10.1002/pssb.201700101

Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies

D. Sangalli, J. A. Berger, C. Attaccalite, M. Grüning, P. Romaniello

Physical Review B, 2017, 95 (15). DOI: 10.1103/PhysRevB.95.155203

Lamb shift of the Dirac cone of graphene

P. M. M. C. de Melo, A. Marini

Europhysics Letters, 2017, 116 (4). DOI: 10.1209/0295-5075/116/43001

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