Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...
As part of our laboratory's research initiatives, we are conducting advanced research on the computational modeling and optimization of heterogeneous catalysts for various catalytic processes. This ...
The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research such as drug design and energy storage. However, the lack of a ...
A new computational approach reveals how subtle structural changes in polyheptazine imides can dramatically influence their ability to convert sunlight into chemical energy. Photocatalysis offers a ...
Matthew Addicoat receives funding from EPSRC and the Royal Society. Using computers to carry out protein design and for predicting protein structures are two sides of the same coin. They are ...
Some results have been hidden because they may be inaccessible to you
Show inaccessible results