Role of Hot Electrons and Metal–Oxide Interfaces in Surface Chemistry and Catalytic
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Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

The first book dedicated to this new and powerful computational method begins with a
comprehensive description of MCTDH and its theoretical background. There then follows a …

Abstract The adiabatic Born–Oppenheimer approximation (ABO) has been the standard
ansatz to describe the interaction between electrons and nuclei since the early days of …

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

Femtochemistry addresses fundamental processes of chemical reaction dynamics such as
bond formation and breaking, which occur typically on a femtosecond time scale (1 fs) 10-15 …

We quantitatively evaluate the contribution of electron-hole pair excitations to the reactive
dynamics of H 2 on Cu (110) and N 2 on W (110), including the six dimensionality of the …

Phase equilibria in alloys to a great extent are governed by the ordering behavior of alloy
species. One of the important goals of alloy theory is therefore to be able to simulate these …

A new generation of experimental techniques quantifies the gas–surface reactivity of
polyatomic reactants prepared in a single quantum state. These experiments eliminate …