Tag

Crystal Structure Prediction

All articles tagged with #crystal structure prediction

science-and-technology2 years ago•38 min saved

"Unveiling Crystal Form Stability in Real-World Scenarios"

Researchers have developed a computational method, TRHu(ST) 23, for predicting the stability of crystal forms of pharmaceutical compounds under real-world conditions. The method combines various affordable calculations to correct for the limitations of each other and includes temperature- and relative-humidity-dependent free-energy calculations. The accuracy of the predictions was assessed using a comprehensive benchmark dataset, and the method was applied to two pharmaceutical case studies. The results demonstrate the ability to predict phase transitions and stability relationships between crystal forms as a function of temperature and relative humidity, bridging the gap between in silico crystal form selection and practical applications.

via Nature.com|

#crystal-form-stability #crystal-structure-prediction #free-energy-calculations

science-and-technology2 years ago•3 min saved

"Algorithmic Breakthrough Paves Way for Sustainable Technologies with Atomic Blueprint"

Researchers at the University of Liverpool have developed a mathematical algorithm that can predict the structure of any material based solely on knowledge of its constituent atoms. The algorithm evaluates entire sets of possible structures simultaneously, accelerating the identification of the correct solution. This breakthrough has the potential to revolutionize the design of new materials for sustainable technologies, such as batteries, solar absorbers, and catalysts. The algorithm was demonstrated on quantum computers, further enhancing its computational capabilities. The ability to predict crystal structures with certainty opens up opportunities to synthesize materials using widely available elements and replace those based on scarce or toxic elements, ultimately meeting the challenges of a sustainable society.

via SciTechDaily|

#algorithm #crystal-structure-prediction #materials-science

science-and-technology2 years ago•3 min saved

Algorithmic Breakthrough Paves Way for Sustainable Materials in Technology

Researchers at the University of Liverpool have developed a mathematical algorithm that can predict the structure of any material based on knowledge of its constituent atoms. The algorithm evaluates entire sets of possible structures simultaneously, accelerating the identification of the correct solution. This breakthrough has the potential to revolutionize the design of new materials for sustainable technologies, such as batteries, solar absorbers, and catalysts. The algorithm was demonstrated on quantum computers, further enhancing its computational power. This advancement offers the ability to define the platform for future technologies and create materials that replace those based on scarce or toxic elements, meeting the challenges of a sustainable society.

via Phys.org|

#algorithm #crystal-structure-prediction #materials-science