Computational Design of Multiplex Oligonucleotide-Based Assays.
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-0822-7_2
Abstract: The success of any oligonucleotide-based experiment strongly depends on the accurate design of the components. Oli2go is a user-friendly web tool that provides efficient multiplex oligonucleotide design including specificity and primer dimer checks. Its fully… read more here.
Keywords: computational design; design multiplex; multiplex oligonucleotide; based assays ... See more keywords
Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells
Sign Up to like & getrecommendations! Published in 2020 at "Research on Chemical Intermediates"
DOI: 10.1007/s11164-020-04150-7
Abstract: A theoretical study on four organic dyes based on bis(4-hexyloxy)triphenylamine as donor and electron acceptor cyanoacrylic acid with a donor–π–acceptor structure (D–π–(D–A–)–A) using DFT/DFT (TD-DFT)/6-31G( d , p ) having a difference of π spacer… read more here.
Keywords: computational design; organic dyes; dyes based; design new ... See more keywords
Computational Re-design of Synthetic Genetic Oscillators for Independent Amplitude and Frequency Modulation.
Sign Up to like & getrecommendations! Published in 2018 at "Cell systems"
DOI: 10.1016/j.cels.2018.03.013
Abstract: To perform well in biotechnology applications, synthetic genetic oscillators must be engineered to allow independent modulation of amplitude and period. This need is currently unmet. Here, we demonstrate computationally how two classic genetic oscillators, the… read more here.
Keywords: computational design; modulation; genetic oscillators; design synthetic ... See more keywords
Computational design of innovative mechanical metafilters via adaptive surrogate-based optimization
Sign Up to like & getrecommendations! Published in 2021 at "Computer Methods in Applied Mechanics and Engineering"
DOI: 10.1016/j.cma.2020.113623
Abstract: Abstract Architected materials and metamaterials are a challenging frontier for the development of optimal design strategies targeted at the active and passive control of elastic wave propagation. Within this research field, the microstructural optimization of… read more here.
Keywords: computational design; innovative mechanical; mechanical metafilters; optimization ... See more keywords
Computational design of catalysts for bio-waste upgrading
Sign Up to like & getrecommendations! Published in 2019 at "Current opinion in chemical engineering"
DOI: 10.1016/j.coche.2019.08.002
Abstract: Catalytic upgrading of biowaste to chemicals and fuels is a key step towards circular economy. Computational investigations of catalytic upgrading of biowaste have made valuable contributions towards catalysts design. Recent applications of 1) Density Functional… read more here.
Keywords: computational design; waste upgrading; catalysts bio; design catalysts ... See more keywords
Computational design of microstructures of textured ferroelectric ceramics by phase field simulation
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.11.051
Abstract: Abstract Grain-oriented microstructure evolutions of ferroelectric ceramics were analyzed using phase field simulations. In templated grain growth, the coarsening behavior of the template particle was investigated in detail. Although a large grain boundary energy was… read more here.
Keywords: grain; phase field; computational design; ferroelectric ceramics ... See more keywords
Computational design of quadrupolar donor-acceptor-donor molecules with near-infrared light-harvesting capabilities
Sign Up to like & getrecommendations! Published in 2018 at "Dyes and Pigments"
DOI: 10.1016/j.dyepig.2017.12.003
Abstract: Abstract The electronic and optical properties of a large series of symmetrical D–π–A–π–D chromophores are investigated. Vertical transition energies and related wavelengths, as well as absorption strengths, are computed by means of density functional theory… read more here.
Keywords: computational design; near infrared; design quadrupolar; donor ... 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
Computational design and property predictions for two-dimensional nanostructures
Sign Up to like & getrecommendations! Published in 2018 at "Materials Today"
DOI: 10.1016/j.mattod.2018.03.003
Abstract: Abstract Recent success in isolating and growing various two-dimensional (2D) materials with intriguing properties has pushed forward the search for new 2D nanostructures with novel properties. Current experimental trial-and-error methods face the fundamental challenges of… read more here.
Keywords: computational design; dimensional nanostructures; two dimensional; design property ... See more keywords
Computational Design of Homotetrameric Peptide Bundle Variants Spanning a Wide Range of Charge States.
Sign Up to like & getrecommendations! Published in 2022 at "Biomacromolecules"
DOI: 10.1021/acs.biomac.1c01539
Abstract: With the ability to design their sequences and structures, peptides can be engineered to realize a wide variety of functionalities and structures. Herein, computational design was used to identify a set of 17 peptides having… read more here.
Keywords: bundle; wide range; charge states; computational design ... See more keywords
Computational Design and Manufacturing of Sustainable Materials through First-Principles and Materiomics.
Sign Up to like & getrecommendations! Published in 2023 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.2c00479
Abstract: Engineered materials are ubiquitous throughout society and are critical to the development of modern technology, yet many current material systems are inexorably tied to widespread deterioration of ecological processes. Next-generation material systems can address goals… read more here.
Keywords: first principles; computational design; sustainable materials; material systems ... See more keywords