Computer simulations provide valuable and often critical insight into the structure and properties of materials and molecules.
International Journal of Quantum Chemistry
ACS COMP/Wiley Outstanding Undergraduate Research Poster Prize Winners
The ACS Division of Computers in Chemistry presented poster awards at the 251st American Chemical Society National Meeting & Exposition.
The challenge of strongly correlated electrons in catalysis
New work discusses the main challenges in the use of DFT to study catalysis by transition metal oxides with strongly correlated electrons.
Modeling electronic coupling in excitation energy transfer
New work outlines the successes and challenges of developing accurate theories and computational schemes for the process of excitation energy transfer.
Molecule-to-material by first principles
Dr. Gloria Tabacchi from Insubria University has, in new research, reviewed the main issues in first principles modeling of the CVD process.
Global optimization of clusters
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.
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