Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

The Data Science and Modeling for Green Chemistry award aims to recognize the research and development of computational tools that guide the design of sustainable chemical processes and the execution ...

SO-QFT simulation of 2D hydrogenic electron. (A) Real projections of the ground ψ0,0 state (left) and a first excited ψ1,1 state (right) of 2D hydrogen. Note that the plots here do not reflect the ...

Battelle has won a $9.8 million indefinite-delivery/indefinite-quantity contract from the U.S. Air Force to support computational and experimental chemistry and ...

The latest short science news items from C&EN. In July, James M. Mayer’s group at Yale University described a method for C-H functionalization under mild conditions by proton-coupled electron transfer ...