High-throughput computational screening of nanoporous materials in targeted applications
E Ren, P Guilbaud, FX Coudert - Digital Discovery, 2022 - pubs.rsc.org
Due to their chemical and structural diversity, nanoporous materials can be used in a wide
variety of applications, including fluid separation, gas storage, heterogeneous catalysis …
variety of applications, including fluid separation, gas storage, heterogeneous catalysis …
Toward sustainable ultrawide bandgap van der Waals materials: An ab initio screening effort
The sustainable development of next‐generation device technology is paramount in the face
of climate change and the looming energy crisis. Tremendous effort is made in the discovery …
of climate change and the looming energy crisis. Tremendous effort is made in the discovery …
A high-throughput framework for lattice dynamics
We develop an automated high-throughput workflow for calculating lattice dynamical
properties from first principles including those dictated by anharmonicity. The pipeline …
properties from first principles including those dictated by anharmonicity. The pipeline …
High-Entropy Oxides: Pioneering the Future of Multifunctional Materials
J Zou, L Tang, W He, X Zhang - ACS nano, 2024 - ACS Publications
The high-entropy concept affords an effective method to design and construct customized
materials with desired characteristics for specific applications. Extending this concept to …
materials with desired characteristics for specific applications. Extending this concept to …
New Directions for Chemical Engineering
National Academies of Sciences, Engineering, and … - 2022 - osti.gov
Over the past century, the work of chemical engineers has helped transform societies and
the lives of individuals, from the synthetic fertilizers that helped feed the world to the …
the lives of individuals, from the synthetic fertilizers that helped feed the world to the …
Two-dimensional Al2I2Se2: a promising anisotropic thermoelectric material
Recently, a high-throughput computational screening of two-dimensional layered materials
for thermoelectrics predicted that the layered FeOCl-type compounds with well-known …
for thermoelectrics predicted that the layered FeOCl-type compounds with well-known …
Materials informatics platform with three dimensional structures, workflow and thermoelectric applications
Since the proposal of the “Materials Genome Initiative”, several material databases have
emerged and advanced many materials fields. In this work, we present the Materials …
emerged and advanced many materials fields. In this work, we present the Materials …
Advancing thermoelectric materials discovery through semi-supervised learning and high-throughput calculations
The data-driven machine learning technique is widely used to assist in accelerating the
design of thermoelectric materials. In this study, we proposed a positive and unlabeled …
design of thermoelectric materials. In this study, we proposed a positive and unlabeled …
Anisotropic thermal and electrical transport properties induced high thermoelectric performance in an Ir 2 Cl 2 O 2 monolayer
In recent years, the energy crisis and global warming have been urgent problems that need
to be solved. As is known, thermoelectric (TE) materials can transfer heat energy to electrical …
to be solved. As is known, thermoelectric (TE) materials can transfer heat energy to electrical …
High-temperature multigap superconductivity in two-dimensional metal borides
Using first-principles calculations in combination with the Eliashberg formalism, we
systematically investigated phonon-mediated superconductivity in two-dimensional (2D) …
systematically investigated phonon-mediated superconductivity in two-dimensional (2D) …