Recent advances and applications of machine learning in solid-state materials science
One of the most exciting tools that have entered the material science toolbox in recent years
is machine learning. This collection of statistical methods has already proved to be capable …
is machine learning. This collection of statistical methods has already proved to be capable …
Quantum‐mechanical condensed matter simulations with CRYSTAL
R Dovesi, A Erba, R Orlando… - Wiley …, 2018 - Wiley Online Library
The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
Insights into the activity of single-atom Fe-NC catalysts for oxygen reduction reaction
K Liu, J Fu, Y Lin, T Luo, G Ni, H Li, Z Lin… - Nature …, 2022 - nature.com
Single-atom Fe-NC catalysts has attracted widespread attentions in the oxygen reduction
reaction (ORR). However, the origin of ORR activity on Fe-NC catalysts is still unclear, which …
reaction (ORR). However, the origin of ORR activity on Fe-NC catalysts is still unclear, which …
[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
Chemical vapor deposition of layered two-dimensional MoSi2N4 materials
Identifying two-dimensional layered materials in the monolayer limit has led to discoveries of
numerous new phenomena and unusual properties. We introduced elemental silicon during …
numerous new phenomena and unusual properties. We introduced elemental silicon during …
Biphenylene network: A nonbenzenoid carbon allotrope
The quest for planar sp2-hybridized carbon allotropes other than graphene, such as
graphenylene and biphenylene networks, has stimulated substantial research efforts …
graphenylene and biphenylene networks, has stimulated substantial research efforts …
Inorganic wide-bandgap perovskite subcells with dipole bridge for all-perovskite tandems
Operating stability has become a priority issue for all-perovskite tandem solar cells.
Inorganic CsPbI3− x Br x perovskites, which have good photostability against halide …
Inorganic CsPbI3− x Br x perovskites, which have good photostability against halide …
High-resolution X-ray luminescence extension imaging
X Ou, X Qin, B Huang, J Zan, Q Wu, Z Hong, L ** proton exchange membrane water …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
S Smidstrup, T Markussen… - Journal of Physics …, 2019 - iopscience.iop.org
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …