2023
DOI: 10.1002/mgea.11
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Advances in data‐assisted high‐throughput computations for material design

Dingguo Xu,
Qiao Zhang,
Xiangyu Huo
et al.

Abstract: Extensive trial and error in the variable space is the main cause of low efficiency and high cost in material development. The experimental tasks can be reduced significantly in the case that the variable space is narrowed down by reliable computer simulations. Because of their numerous variables in material design, however, the variable space is still too large to be accessed thoroughly even with a computational approach. High‐throughput computations (HTC) make it possible to complete a material screening in … Show more

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Cited by 15 publications
(1 citation statement)
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“…Structural chemistry provides experimental chemists with key concepts for understanding the underlying mechanisms of unique chemical properties and offers solutions for structural design at the molecular level. In the view of structural chemists, the chemical bond structure determines the core properties of a chemical molecule or material system, and these basic functional motifs that determine the properties of materials are called “material genes” . Acentric or chiral chemical motifs are a major focus of structural chemistry research. These motifs often exhibit anisotropic optical properties such as the nonlinear optical (NLO) effect and birefringence.…”
Section: Introductionmentioning
confidence: 99%
“…Structural chemistry provides experimental chemists with key concepts for understanding the underlying mechanisms of unique chemical properties and offers solutions for structural design at the molecular level. In the view of structural chemists, the chemical bond structure determines the core properties of a chemical molecule or material system, and these basic functional motifs that determine the properties of materials are called “material genes” . Acentric or chiral chemical motifs are a major focus of structural chemistry research. These motifs often exhibit anisotropic optical properties such as the nonlinear optical (NLO) effect and birefringence.…”
Section: Introductionmentioning
confidence: 99%