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Growing strings in a chemical reaction space for searching retrosynthesis pathways
Machine learning algorithms have shown great accuracy in predicting chemical reaction outcomes and retrosyntheses. However, designing synthesis...
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Estimating Recovery in the Evaporation Chemical Space
Evaporation is a commonly used extract preparation technique in chemical characterization testing which can greatly impact the observed extractables....
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Estimating Recovery in the Liquid–Liquid Extraction Chemical Space
Chemical characterization studies for medical devices rely on extract preparation techniques such as liquid–liquid extraction to render the extract...
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Searching the chemical space for effective magnesium dissolution modulators: a deep learning approach using sparse features
Small organic molecules can alter the degradation rates of the magnesium alloy ZE41. However, identifying suitable candidate compounds from the vast...
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Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics
The vast compositional and configurational spaces of multi-element metal halide perovskites (MHPs) result in significant challenges when designing...
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Thermo-chemical Characterisation of Fe–Ni Alloys for Space Applications
In aerospace applications, Iron-Nickel (Fe–Ni) alloys are first choice of structural designers, whenever high strength and low thermal expansion are...
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Liquid Metal Chemical Reaction
Liquid metals have attracted great attention among different areas. The unique combination of metallic and liquid properties distinguishes liquid...
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Chemical and Mineralogical Analysis
The chemical and mineralogical analysis of mineral raw materials is a necessity not always easy to execute, mainly due to the heterogeneous physical...
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Metallurgical performance evaluation of space-weathered Chang’e-5 lunar soil
Space metallurgy is an interdisciplinary field that combines planetary space science and metallurgical engineering. It involves systematic and...
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Quantum Chemical Basis of Chemical Bonds
In this book, we will discuss the rare earth materials which include the theory and application. We will introduce some important concepts in this...
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Plastics and Space Exploration
The plastic age seems to have coincided with the new space age. While we seek to redefine the role of plastic in global society, in this chapter we...
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Generalization of the mixed-space cluster expansion method for arbitrary lattices
Mixed-space cluster expansion (MSCE), a first-principles method to simultaneously model the configuration-dependent short-ranged chemical and...
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Chemical Processing of Cotton Textiles
Cotton is the preferred option in the clothing industry because of its softness, absorbency, comfort, and resistance to chemicals. However, the...
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Optical Analysis and Chemical Properties
The chemical structure was analyzed by spectrophotometer measurements and models were developed based on the Swanepoel method using transmittance,...
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Space charge governs the kinetics of metal exsolution
Nanostructured composite electrode materials play a major role in the fields of catalysis and electrochemistry. The self-assembly of metallic...
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Superwettable interface towards biodetection in confined space
The detection of biomarkers with both high sensitivity and specificity is crucial for the diagnosis and treatment of related diseases. However, many...
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Overview of emerging hybrid and composite materials for space applications
Space exploration is one of humanity’s most challenging and costly activities. Nevertheless, we continuously strive to venture further and more...
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Probabilistic physics-integrated neural differentiable modeling for isothermal chemical vapor infiltration process
Chemical vapor infiltration (CVI) is a widely adopted manufacturing technique used in producing carbon-carbon and carbon-silicon carbide composites....
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Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials
Chemical-disordered materials have a wide range of applications whereas the determination of their structures or configurations is one of the most...
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Responsive materials architected in space and time
Rationally designed architected materials have attained previously untapped territories in materials property space. The properties and behaviours of...
