Ab-initio multiple spawning simulations confirmed the experimental findings. The researchers were able to identify a key relaxation pathway involving proton transfer and molecular "twisting." ...

How can ab initio simulations address risks in nanotech? Amanda S. Barnard 1 Nature Nanotechnology volume 4 , pages 332–335 ( 2009 ) Cite this article ...

Eva Ehlich and Anja Fux of Maiwald discuss a board of appeal decision on G 2/21’s interpretation, including a critical review ...

Samsung says its study explored over 4,000 material combinations, narrowing them down to 18 promising candidates using ...

Researchers have deployed a number of computational methods to examine the spike-ACE2 interaction. The ab initio quantum mechanical model approach, which is focused on the electron structure, is ...