Traditional studies of materials have involved study of “bulk” materials and their various electronic and optical properties.
2013 Thomas Kuhn Paradigm Shift Award
Dr. O. Anatole von Lilienfeld of Argonne has been awarded the 2013 Thomas Kuhn Paradigm Shift prize of the “Computers in Chemistry” division of the ACS.
Quantum Chemical Drug Research
Dr. Irina Kufareva and her colleagues from UC San Diego have investigated quantum chemical approaches to computational drug research.
Oxidative damage in DNA-bases – potential for drug design
Prof. Mishra’s group at Banaras Hindu University, India has exhaustively studied two specific reactions of hydroxyl and perhydroxyl radicals.
Combined STM and DFT studies of rutile surface chemistry
New work looks at recent progress in STM and DFT studies on the electronic structure of reduced rutile titanium dioxide.
Is coffee healthier for you when you're drunk?
Antioxidants found in coffee get more effective in non-polar environments.
Fourteen steps to DFT Nirvana
Density Functional Theory (DFT) is a versatile and powerful quantum mechanical modeling technique.
A better way of finding nanoclusters in STEM data
Researchers develop near-atomic resolution in STEM using spherical aberration correction.