August 14, 2019
Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study
M. Bertocchi et al.,
August 14, 2019
Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta
N. Papior, N. Lorente, T. Frederiksen, A. García, M. Brandbyge
August 14, 2019
Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters
V. Obersteiner, G. Huhs, N. Papior, E. Zojer
August 14, 2019
Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi‐harmonic approximation
M. Palumbo, A. Dal Corso
August 14, 2019
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
August 14, 2019
Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green’s functions
M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi
August 14, 2019
Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes
F. Covito, E. Perfetto, A. Rubio, G. Stefanucci
August 14, 2019
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
August 14, 2019
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...
August 14, 2019
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...
August 14, 2019
Spin Proximity Effects in Graphene/Topological Insulator Heterostructures
K. Song, D. Soriano, A. W. Cummings, R. Robles, P. Ordejón, S. Roche
August 14, 2019
Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides
H. Y. Chen, M. Palummo, D. Sangalli, M. Bernardi
August 14, 2019
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
August 14, 2019
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
August 14, 2019
Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation
A. Urru, A. Dal Corso
August 14, 2019
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
August 14, 2019
Bright Electroluminescence from Single Graphene Nanoribbon Junctions
M. C. Chong, N. Afshar-Imani, F. Scheurer, C. Cardoso, A. Ferretti, D. Prezzi, G. Schull
August 14, 2019
Breathing bands due to molecular order in CH3NH3PbI3
M. Wierzbowska, J. J. Meléndez, D. Varsano
August 14, 2019
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...
August 14, 2019
The PSML format and library for norm-conserving pseudopotential data curation and interoperability
A. García, M. J. Verstraete, Y. Pouillon, J. Junquera
August 14, 2019
An ab-initio approach to describe coherent and non-coherent exciton dynamics
D. Sangalli, E. Perfetto, G. Stefanucci, A. Marini