Breathing bands due to molecular order in CH3NH3PbI3

M. Wierzbowska, J. J. Meléndez, D. Varsano

Computational Materials Science, 2018, 142, 361-371. DOI: 10.1016/j.commatsci.2017.10.039

Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green’s functions

M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi

Physical Review B, 2018, 98, 041405(R). DOI: 10.1103/PhysRevB.98.041405

Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes

F. Covito, E. Perfetto, A. Rubio, G. Stefanucci

Physical Review A, 2018, 97, 061401(R). DOI: 10.1103/PhysRevA.97.061401

First principles analysis of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density

B. Guster, E. Canadell, M. Pruneda, P. Ordejón

2D MATERIALS, 2018, 5, 025024. DOI: 10.1088/2053-1583/aab568

Mechanisms behind the enhancement of thermal properties of graphene nanofluids

M.R. Rodriguez-Laguna, A. Castro-Alvarez, M. Sledzinska, J. Maire, F. Costanzo, B. Ensing, M. Pruneda, P. Ordejon, C.M.Sotomayor Torres,  P. Gomez-Romero, E. Chavez-Angel.

Nanoscale, 2018, 10, 15402-15409. DOI: 10.1039/c8nr02762

Spin-Crossover in an Exfoliated 2D Coordination Polymer and Its Implementation in Thermochromic Films

S. Suárez-García, N. N. Adarsh, G. Molnár, A. Bousseksou, Y. Garcia, M. M. Dîrtu, J. Saiz-Poseu, R. Robles, P. Ordejón, D. Ruiz-Molina

ACS Applied Nano Materials, 2018, 1, 2662. DOI: 10.1021/acsanm.8b00341

Spin Proximity Effects in Graphene/Topological Insulator Heterostructures

K. Song, D. Soriano, A. W. Cummings, R. Robles, P. Ordejón, S. Roche

Nano Letters, 2018, 18, 2033. DOI: 10.1021/acs.nanolett.7b05482

Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides

H. Y. Chen, M. Palummo, D. Sangalli, M. Bernardi

Nano Letters, 2018, 18, pp 3839-3843. DOI: 10.1021/acs.nanolett.8b01114

Charge Separation in Donor–C60 Complexes with Real-Time Green Functions: The Importance of Nonlocal Correlations

E. Viñas Boström, A. Mikkelsen, C. Verdozzi, E. Perfetto, G. Stefanucci

Nano Letters, 2018, 18 (2), pp 785–792. DOI: 10.1021/acs.nanolett.7b03995

Ultrafast Charge Migration in XUV Photoexcited Phenylalanine: A First-Principles Study Based on Real-Time Nonequilibrium Green’s Functions

E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci

Journal of Physical Chemistry Letters, 2018, 9 (6), pp 1353–1358. DOI: 10.1021/acs.jpclett.8b00025

Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation

A. Urru, A. Dal Corso

Surface Science, 2018, 671, pp 17-26. DOI: 10.1016/j.susc.2018.01.006

Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands

M. Brotons-Gisbert, A. Segura, R. Robles, E. Canadell, P. Ordejón, J. F. Sánchez-Royo

Physical Review Materials, 2018, 2, 054602 DOI: 10.1103/PhysRevMaterials.2.054602

Bright Electroluminescence from Single Graphene Nanoribbon Junctions

M. C. Chong, N. Afshar-Imani, F. Scheurer, C. Cardoso, A. Ferretti, D. Prezzi, G. Schull

Nano Letters, 2018, 18 (1), pp 175–181. DOI: 10.1021/acs.nanolett.7b03797

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

V. Wen-zheYua, F. Corsetti, A. García, W. P.Huhn, M. Jacquelin, W. Jia, B.  Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, Á. Vázquez-Mayagoitia, C. Yang, H. Yang, V. Blum

Computer Physics Communications, 2018, 222, pp 267-285. DOI: 10.1016/j.cpc.2017.09.007

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari

Nature Nanotechnology, 2018, 13, 246–252. DOI: 10.1038/s41565-017-0035-5

The PSML format and library for norm-conserving pseudopotential data curation and interoperability

A. García, M. J. Verstraete, Y. Pouillon, J. Junquera

Computer Physics Communications, 2018, 227, pp 51-71. DOI: 10.1016/j.cpc.2018.02.011

An ab-initio approach to describe coherent and non-coherent exciton dynamics

D. Sangalli, E. Perfetto, G. Stefanucci, A. Marini

European Physical Journal B, 2018, 91, 172. DOI: 10.1140/epjb/e2018-90126-5

Ferromagnetic and Antiferromagnetic Coupling of Spin Molecular Interfaces with High Thermal Stability

G. Avvisati, P. Mondelli, P. Gargiani, C. Cardoso, D. Varsano, A. Ferretti, M.G. Betti

Nano Letters, 2018, 18, pp 2268-2273. DOI: 10.1021/acs.nanolett.7b04836

Koopmans-compliant functionals for extended system: band gaps of semiconductors and insulators

N.-L. Nguyen, N. Colonna, A. Ferretti, N. Marzari

Physical Review X, 2018, 8, 2, 021051. DOI: 10.1103/PhysRevX.8.021051

Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator.

A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari

Physical Review Letters, 2018, 120, 117701 DOI: 10.1103/PhysRevLett.120.117701

Quantum Crystallography: Current Developments and Future Perspectives

A. Genoni, L. Bučinský, N. Claiser, J. Contreras‐García, B. Dittrich, P. M. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J.‐M. Gillet, D. Jayatilaka, P. Macchi, A. Ø. Madsen, L. Massa, C. F. Matta, K. M. Merz Jr., P. N. H. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky

Chemistry – A European Journal, 2018, 24, pp 10881-10905 DOI: 10.1002/chem.201705952

Linear scaling DFT calculations for large tungsten systems using an optimized local basis.

S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, L. Genovese

Nuclear Materials and Energy, 2018. DOI:10.1016/j.nme.2018.01.002

Precision and efficiency in solid-state pseudopotential calculations

G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N.  Marzari

npj Computational Materials 4, 71 (2018) DOI: https://doi.org10.1038/s41524-018-0127-2

Bonds, lone pairs, and shells probed by means of on-top dynamical correlations.

S. Pittalis, D. Varsano, A. Delgado, C. A. Rozzi

European Physical Journal B, 2018, 91, p 187 DOI: 10.1140/epjb/e2018-90143-4

First-principle investigations of carrier multiplication in Si nanocrystals: A short review

 I. Marri and S. Ossicini

AIP Conference Proceedings, 2018,1990, 020002. DOI: 10.1063/1.5047756