August 14, 2019
Accurate thermal conductivities from optimally short molecular dynamics simulations
L. Ercole, A. Marcolongo, S. Baroni
August 14, 2019
How To Identify Plasmons from the Optical Response of Nanostructures
R. Zhang, L. Bursi, J. D. Cox, Y. Cui, C. M. Krauter, A. Alabastri, A. Manjavacas, A. Calzolari, S...
August 14, 2019
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
S. Mohr, M. Masella, L. E. Ratcliff, L. Genovese
August 14, 2019
Graphene-based synthetic antiferromagnets and ferrimagnets
P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares
August 14, 2019
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
S. Mohr, W. Dawson, M. Wagner, D. Caliste, T. Nakajima, L. Genovese
August 14, 2019
Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2
A. Molina-Sánchez, D. Sangalli, L. Wirtz, A. Marini
August 14, 2019
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals.
G. Sansone, A. Ferretti, L. Maschio
August 14, 2019
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
August 14, 2019
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...
August 14, 2019
Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation
I. Marri, M. Govoni and S. Ossicini
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