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
August 14, 2019
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
August 14, 2019
Koopmans-compliant functionals for extended system: band gaps of semiconductors and insulators
N.-L. Nguyen, N. Colonna, A. Ferretti, N. Marzari
August 14, 2019
Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator.
A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari
August 14, 2019
Quantum Crystallography: Current Developments and Future Perspectives
A. Genoni, L. Bučinský, N. Claiser, J. Contreras‐García, B. Dittrich, P. M. Dominiak, E. Espinosa,...
August 14, 2019
Linear scaling DFT calculations for large tungsten systems using an optimized local basis.
S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, L. Genovese
August 14, 2019
First-principles approach to excitons in time-resolved and angle-resolved photoemission spectra
E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
August 14, 2019
Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS
C. E. P. Villegas, A. R. Rocha, A. Marini
August 14, 2019
Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost
M. Rosa, M. Micciarelli, A. Laio, S. Baroni
August 14, 2019
Theoretical description of protein field effects on electronic excitations of biological chromophores
D. Varsano, S. Caprasecca, E. Coccia
August 14, 2019
Effects of G-Quadruplex Topology on Electronic Transfer Integrals
W. Sun, D. Varsano, R. Di Felice
August 14, 2019
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, S. Baroni
August 14, 2019
Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds
Z. J. Ying, V. Brosco, G. M. Lopez, D. Varsano, P. Gori-Giorgi, J. Lorenzana
August 14, 2019
First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals
N. L. Nguyen, G. Borghi, A. Ferretti, N. Marzari
August 13, 2019
Anomalous Temperature Dependence of the Band Gap in Black Phosphorus
C. E. P. Villegas, A. R. Rocha, A. Marini
August 13, 2019
Dielectrics in a time-dependent electric field: A real-time approach based on density-polarization functional theory
M. Gruning, D. Sangalli, C. Attaccalite
August 13, 2019
Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon
D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini
August 13, 2019
Temperature-dependent excitonic effects in the optical properties of single-layer MoS2
A. Molina-Sanchez, M. Palummo, A. Marini, L. Wirtz