February 24, 2023
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction Open Access
Y. G. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and. A. M. Popov
February 24, 2023
Quasiparticle Self-Consistent GW Study of Simple Metals
C. Friedrich, S. Blügel, and D. Nabok
February 24, 2023
First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe 2
H.-Y. Chen, D. Sangalli, and M. B ernardi
February 24, 2023
Electrical control of spin-polarized topological currents in monolayer WTe2
J. H. Garcia, J. You, M. García-Mota, P. Koval, P. Ordejón, R. Cuadrado, M. J. Verstraete, Z...
February 24, 2023
Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method
S. Baroni
February 24, 2023
Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)
M. Safari, E. Vesselli, S. De Gironcoli, and S. Baroni
February 23, 2023
Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, and M. Ceriotti
February 23, 2023
DADApy: Distance-based analysis of data-manifolds in Python
A. Glielmo, I. Macocco, D. Doimo, M. Carli, C. Zeni, R. Wild, M. d’Errico, A. Rodriguez, A. Laio
February 23, 2023
Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics, and Residual Defects
G. Y. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and A. M. Popov
February 21, 2023
Towards a new era of materials science: MaX develops advanced simulation software for powerful supercomputers
In January 2023 the European High Performance Computing Joint Undertaking ( EuroHPC JU ) launched...
February 17, 2023
OSSCAR, an open platform for collaborative development of computational tools for education in science
D. Du, T. J. Baird, S. Bonella, and G. Pizzi
February 17, 2023
UNIMORE: Università degli studi di Modena e Reggio Emilia
UNIMORE has a longstanding tradition (it was founded in 1175) and is considered one of the best universities in Italy for teaching and research.
February 17, 2023
CSIC: Spanish National Research Council
The Spanish National Research Council is the main agent responsible for implementing the Spanish System for Science, Technology and Innovation.
February 16, 2023
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov
February 16, 2023
Simulation of Tribological Properties of a Graphene Bilayer with Twisted Layers
Minkin, A.S., Lebedeva, I.V., Popov, A.M., Knizhnik, A.A.
February 16, 2023
Exciton-phonon interaction calls for a revision of the "exciton" concept
Paleari, F., Marini, A.
February 16, 2023
Quasiparticle Self-Consistent GW Study of Simple Metals
Friedrich, C., Blügel, S., Nabok, D.
February 16, 2023
First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe2
Chen, H.-Y., Sangalli, D., Bernardi, M.
February 16, 2023
DADApy: Distance-based analysis of data-manifolds in Python
Glielmo, Aldo; Macocco, Iuri; Doimo, Diego; Carli, Matteo; Zeni, Claudio; Wild, Romina; d'Errico,...
February 16, 2023
Electrical control of spin-polarized topological currents in monolayer WTe2
Garcia, Jose H.;You, Jinxuan; García-Mota, Mónica; Koval, Peter; Ordejón, Pablo; Cuadrado, Ramón;...
February 16, 2023
Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method
Baroni, Stefano
February 16, 2023
Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)
Safari, Mandana; Vesselli, Erik; De Gironcoli, Stefano; Baroni, Stefano