Density Functional Theory (DFT) has emerged as a pivotal tool in quantum mechanical simulations for investigating the electronic structure of matter, offering a balance between computational ...
Crystal structure prediction (CSP) of organic molecules is a critical task, especially in pharmaceuticals and materials science. However, conventional methods are computationally intensive and ...
14don MSN
Machine learning workflow enables faster, more reliable organic crystal structure prediction
Prediction of crystal structures of organic molecules is a critical task in many industries, especially in pharmaceuticals and design of functional materials. In pharmaceuticals, crystal structures ...
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