165 citations · 304 across the 5 of their papers we have counts for
5 papers
A reactive neural network framework for water-loaded acidic zeolites
Andreas Erlebach, Martin Šípka, Indranil Saha +3
Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydro…
Accurate large-scale simulations of siliceous zeolites by neural network potentials
Andreas Erlebach, Petr Nachtigall, Lukáš Grajciar
The computational discovery and design of zeolites is a crucial part of the chemical industry. Finding highly accurate while computationally feasible protocol for identification of…
Doping isolated one-dimensional antiferro-magnetic semiconductor Vanadium tetrasulfide () nanowires with carriers induces half-metallicity
Shuo Li, Junjie He, Petr Nachtigall +2
Quasi one-dimensional (1D) vanadium tetrasulfide () nanowires (NWs) are synthetic semiconductors which combine with each other through Van der Waals interactions to form bulk…
Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization
Shuo Li, Junjie He, Petr Nachtigall +2
MXenes are 2D transition metal carbides with high potential for overcoming limitations of conventional two-dimensional electronics. In this context, various MXenes have shown magne…
NiCl3 Monolayer: Dirac Spin-Gapless Semiconductor and Chern Insulator
Junjie He, Xiao Li, Pengbo Lyu +1
The great obstacle for practical applications of the quantum anomalous Hall (QAH) effect is the lack of suitable QAH materials (Chern insulators) with large non-trivial band gap, r…