Recent progress of the computational 2D materials database (C2DB)
Abstract The Computational 2D Materials Database (C2DB) is a highly curated open
database organising a wealth of computed properties for more than 4000 atomically thin two …
database organising a wealth of computed properties for more than 4000 atomically thin two …
From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
Target‐Driven Design of Deep‐UV Nonlinear Optical Materials via Interpretable Machine Learning
The development of a data‐driven science paradigm is greatly revolutionizing the process of
materials discovery. Particularly, exploring novel nonlinear optical (NLO) materials with the …
materials discovery. Particularly, exploring novel nonlinear optical (NLO) materials with the …
[HTML][HTML] Production and processing of graphene and related materials
We present an overview of the main techniques for production and processing of graphene
and related materials (GRMs), as well as the key characterization procedures. We adopt …
and related materials (GRMs), as well as the key characterization procedures. We adopt …
MAGUS: machine learning and graph theory assisted universal structure searcher
Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …
success in materials science and solid state physics. However, the remaining challenges …
Indirect band gap semiconductors for thin-film photovoltaics: High-throughput calculation of phonon-assisted absorption
Discovery of high-performance materials remains one of the most active areas in
photovoltaics (PV) research. Indirect band gap materials form the largest part of the …
photovoltaics (PV) research. Indirect band gap materials form the largest part of the …
High-throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
D Torelli, H Moustafa, KW Jacobsen… - npj Computational …, 2020 - nature.com
We perform a computational screening for two-dimensional (2D) magnetic materials based
on experimental bulk compounds present in the Inorganic Crystal Structure Database and …
on experimental bulk compounds present in the Inorganic Crystal Structure Database and …
First-principles investigations of 2D materials: Challenges and best practices
The successful exfoliation of graphene from graphite has brought significant attention to
predicting new two-dimensional (2D) materials that can be realized experimentally. As a …
predicting new two-dimensional (2D) materials that can be realized experimentally. As a …
High-throughput screening to identify two-dimensional layered phase-change chalcogenides for embedded memory applications
S Sun, X Wang, Y Jiang, Y Lei, S Zhang… - npj Computational …, 2024 - nature.com
Chalcogenide phase-change materials (PCMs) are showing versatile possibilities in cutting-
edge applications, including non-volatile memory, neuromorphic computing, and nano …
edge applications, including non-volatile memory, neuromorphic computing, and nano …
High-throughput computation of Raman spectra from first principles
Raman spectroscopy is a widely-used non-destructive material characterization method,
which provides information about the vibrational modes of the material and therefore of its …
which provides information about the vibrational modes of the material and therefore of its …