Traditional studies of materials have involved study of “bulk” materials and their various electronic and optical properties.
Dr. O. Anatole von Lilienfeld of Argonne has been awarded the 2013 Thomas Kuhn Paradigm Shift prize of the “Computers in Chemistry”...
Dr. Irina Kufareva and her colleagues from UC San Diego have investigated quantum chemical approaches to computational drug research.
Prof. Mishra’s group at Banaras Hindu University, India has exhaustively studied two specific reactions of hydroxyl and perhydroxyl radicals.
New work looks at recent progress in STM and DFT studies on the electronic structure of reduced rutile titanium dioxide.
Antioxidants found in coffee get more effective in non-polar environments.
Density Functional Theory (DFT) is a versatile and powerful quantum mechanical modeling technique.
Researchers develop near-atomic resolution in STEM using spherical aberration correction.