Recent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations
Sign Up to like & getrecommendations! Published in 2020 at "Coordination Chemistry Reviews"
DOI: 10.1016/j.ccr.2020.213470
Abstract: Abstract In the last two decades, metal organic frameworks (MOFs) have gained significant attention as adsorbent and membrane materials for gas separations. Due to the large number and diversity of existing MOFs, identifying the best… read more here.
Keywords: gas; computational screening; gas separations; throughput computational ... See more keywords
Review of high-throughput computational design of Heusler alloys
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2021.158854
Abstract: Abstract As one large family of intermetallic compounds, Heusler compounds offer a wide playground for novel materials design because of their wide range of compositions and tunable materials properties. In recent years, the high-throughput computational… read more here.
Keywords: throughput computational; high throughput; heusler; computational design ... See more keywords
High-throughput computational screening of oxide double perovskites for optoelectronic and photocatalysis applications
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Energy Chemistry"
DOI: 10.1016/j.jechem.2020.08.046
Abstract: Abstract Oxide double perovskites A2B′B′′O6 are a class of emerging materials in the fields of optoelectronics and catalysis. Due to the chemical flexibilities of perovskite structures, there are multiple elemental combinations of cations A, B′,… read more here.
Keywords: oxide double; computational screening; double perovskites; throughput computational ... See more keywords
LassoHTP: A High-Throughput Computational Tool for Lasso Peptide Structure Construction and Modeling
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00945
Abstract: Lasso peptides are a subclass of ribosomally synthesized and post-translationally modified peptides with a slipknot conformation. With superior thermal stability, protease resistance, and antimicrobial activity, lasso peptides are promising candidates for bioengineering and pharmaceutical applications.… read more here.
Keywords: lasso peptide; peptide; high throughput; peptide structure ... See more keywords
High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices
Sign Up to like & getrecommendations! Published in 2018 at "ACS energy letters"
DOI: 10.1021/acsenergylett.7b01312
Abstract: Using computational screening we identify materials with potential use as light absorbers in photovoltaic or photoelectrochemical devices. The screening focuses on compounds of up to three different chemical elements which are abundant and nontoxic. A… read more here.
Keywords: computational assessment; photoelectrochemical devices; throughput computational; photovoltaic photoelectrochemical ... See more keywords
High-throughput computational design for 2D van der Waals functional heterostructures: Fragility of Anderson's rule and beyond
Sign Up to like & getrecommendations! Published in 2021 at "Applied Physics Letters"
DOI: 10.1063/5.0058156
Abstract: The heart of current high-throughput computational design for two-dimensional (2D) van der Waals (vdW) functional heterostructures is Anderson's rule (AR). This non-interacting model, however, inevitably introduces error and uncertainty in design results, problems which remain… read more here.
Keywords: computational design; van der; design; functional heterostructures ... See more keywords
High-Throughput Computational Screening of Two-Dimensional Covalent Organic Frameworks (2D COFs) for Capturing Radon in Moist Air
Sign Up to like & getrecommendations! Published in 2023 at "Nanomaterials"
DOI: 10.3390/nano13091532
Abstract: Radon (Rn) and its decay products are the primary sources of natural ionizing radiation exposure for the public, posing significant health risks, including being a leading cause of lung cancer. Porous material-based adsorbents offer a… read more here.
Keywords: two dimensional; air; moist air; high throughput ... See more keywords