A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
A. Merkys, N. Mounet, A. Cepellotti, N. Marzari, S. Gražulis, G. Pizzi
Journal of Cheminformatics, 2017, 9. 10.1186/s13321-017-0242-y
FePc adsorption on the moire superstructure of graphene intercalated with a Co layer
FePc adsorption on the moire superstructure of graphene intercalated with a Co layer
G. Avvisati, S. Lisi, P. Gargiani, A. Della Pia, O. De Luca, D. Pacile’, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, M.G. Betti
J. Phys. Chem. C, 2017, 121 (3), 1639-1647. 10.1021/acs.jpcc.6b09875
Many-body correlations and coupling in benzene-dithiol junctions
Many-body correlations and coupling in benzene-dithiol junctions
T. Rangel, A. Ferretti, V. Olevano, G.-M. Rignanese
Phys. Rev.B, 2017, 95, 115137. 10.1103/PhysRevB.95.115137
Accurate thermal conductivities from optimally short molecular dynamics simulations
Accurate thermal conductivities from optimally short molecular dynamics simulations
L. Ercole, A. Marcolongo, S. Baroni
Scientific Reports, 2017, 7, 15835, 10.1038/s41598-017-15843-2
Graphene-based synthetic antiferromagnets and ferrimagnets
Graphene-based synthetic antiferromagnets and ferrimagnets
P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares
Nature Communications, 2017, 8, 699. 10.1038/s41467-017-00825-9
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
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
Journal of Chemical Theory and Computation, 2017, 13 (9), pp 4079–4088. 10.1021/acs.jctc.7b00291
How To Identify Plasmons from the Optical Response of Nanostructures
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. Corni, E. Molinari, E. A. Carter, F. J. García de Abajo, H. Zhang, P. Nordlander
ACS Nano, 2017, 11 (7), pp 7321–7335. 10.1021/acsnano.7b03421
A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems
A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems
J. Romero, E. Phillips, G. Ruetsch, M. Fatica, F. Spiga, P. Giannozzi
In: High Performance Computing Systems. Performance Modeling, Benchmarking, and Simulation. PMBS 2017. Lecture Notes in Computer Science, 2017, 10724. 10.1007/978-3-319-72971-8_4
Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi‐harmonic approximation
Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi‐harmonic approximation
M. Palumbo, A. Dal Corso
Physica Status Solidi b, 2017, 254 (9). 10.1002/pssb.201700101
Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters
Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters
V. Obersteiner, G. Huhs, N. Papior, E. Zojer
Nano Letters, 2017, 17 (12), pp 7350–7357. 10.1021/acs.nanolett.7b03066