Computer simulations provide valuable and often critical insight into the structure and properties of materials and molecules.
The ACS Division of Computers in Chemistry presented poster awards at the 251st American Chemical Society National Meeting & Exposition.
New work outlines the successes and challenges of developing accurate theories and computational schemes for the process of excitation energy transfer.
Dr. Gloria Tabacchi from Insubria University has, in new research, reviewed the main issues in first principles modeling of the CVD process.
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” division of the ACS.
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.