Quantum Chemical Studies of Very Large Molecules

Quantum Chemical Studies of Very Large Molecules 

Walter Kohn shared the 1998 Nobel Prize in chemistry with John A. Pople for introducing density function theory (DFT). His initial work 

A) Electron density contour, calculated using density Junction theory (DFT), of the activated complex formed hy Diels-Alder reaction of 1,2-benzyne (CgH, ) with a 132-carhon buckytube capped at each end with 12 hydrogen atoms (CJ32H24) B) bond density contour of the same activated complex described in Part A (Richard E Johnson and Iain Maclde) 

---