Recent theoretical progress in gas-surface reaction dynamics, a field relevant to heterogeneous catalysis, is described. One of the most fundamental reactions, the dissociative chemisorption of H2 onâ€¦ (More)

DFT schemes based on conventional and less conventional exchange-correlation ~XC! functionals have been employed to determine the polarizability and second hyperpolarizability of p-conjugatedâ€¦ (More)

The Born-Oppenheimer approximation of uncoupled electronic and nuclear motion is a standard tool of the computational chemist. However, its validity for molecule-metal surface reactions, which areâ€¦ (More)

Six-dimensional quantum dynamics calculations on dissociative chemisorption of H(2) on Ru(0001) are performed. The six-dimensional potential energy surface is generated using density functionalâ€¦ (More)

The photochemistry of the phosphine-substituted transition metal carbonyl complexes Cr(CO)(5)PH(3) and ax-Fe(CO)(4)PH(3) is studied with time-dependent DFT theory to explore the propensity of theâ€¦ (More)

We present results of six-dimensional ~6D! quantum wave-packet calculations for the dissociative adsorption of ( n50,j 54,mj ) H2 on Cu~100!. The potential-energy surface is a fit to pointsâ€¦ (More)

Abstra t The Distributed ASCI Super omputer (DAS) is a homogeneous wide-area distributed system onsisting of four luster omputers at di erent lo ations. DAS has been used for resear h on ommuni ationâ€¦ (More)