Spin dynamics from time-dependent density functional perturbation theory

T. Gorni, I. Timrov, and S. Baroni

Eur. Phys. J. B 91, 249 (2018) DOI: 10.1140/epjb/e2018-90247-9

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