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) DOI: 10.1016/j.comptc.2022.113755

Quasiparticle Self-Consistent GW Study of Simple Metals

C. Friedrich, S. Blügel, and D. Nabok

Nanomaterials 12(20), 3660 (2022) DOI: 10.3390/nano12203660

First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe 2

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

Phys. Rev. B 106, L161410 (2022) DOI: 10.1103/PhysRevB.106.L161410

Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method

S. Baroni

Phys. Rev. A 106, 052212 (2022) DOI: 10.1103/PhysRevA.106.052212

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) DOI: 10.1103/PhysRevMaterials.6.115801

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, and M. Ceriotti

npj Computational Materials 8, 1, 209 (2022) DOI: 10.1016/j.cpc.2022.108546

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) DOI: 10.1016/j.patter.2022.100589

Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics, and Residual Defects

G. Y. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and A. M. Popov

J. Phys. Chem. Lett. 2022, 13, 44, 10326–10330 (2022) DOI: 10.1021/acs.jpclett.2c02706

Topology, Oxidation States, and Charge Transport in Ionic Conductors

P. Pegolo, S. Baroni, and F. Grasselli

Annalen der physik 2200123 (2022) DOI: 10.1002/andp.202200123