Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction Open Access
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
Computational and Theoretical Chemistry 1214, 113755 (2022) 10.1016/j.comptc.2022.113755
Quasiparticle Self-Consistent GW Study of Simple Metals
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C. Friedrich, S. Blügel, and D. Nabok
Nanomaterials 12(20), 3660 (2022) 10.3390/nano12203660
First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe 2
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H.-Y. Chen, D. Sangalli, and M. Bernardi
Phys. Rev. Research 4, 043203 (2022) 10.1103/PhysRevResearch.4.043203
Electrical control of spin-polarized topological currents in monolayer WTe2
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. Zanolli, and S. Roche
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Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, and M. Ceriotti
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DADApy: Distance-based analysis of data-manifolds in Python
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
https://doi.org/10.1016/j.patter.2022.100589 (2022) 10.1016/j.patter.2022.100589
Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics, and Residual Defects
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G. Y. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and A. M. Popov
J. Phys. Chem. Lett. 2022, 13, 44, 10326–10330 (2022) 10.1021/acs.jpclett.2c02706
Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method
Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method
S. Baroni
Phys. Rev. A 106, 052212 (2022) 10.1103/PhysRevA.106.052212
Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)
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
Physical Review Materials 6, 11, 115801 (2022) 10.1103/PhysRevMaterials.6.115801
Topology, Oxidation States, and Charge Transport in Ionic Conductors
Topology, Oxidation States, and Charge Transport in Ionic Conductors
P. Pegolo, S. Baroni, and F. Grasselli
Annalen der physik 2200123 (2022) 10.1002/andp.202200123