We review the construction and use of complex potentials in reactive scattering and other
molecular collisions to calculate continuum quantities (such as state-to-state transition …

The implementation and application of six-dimensional (6D) quantum dynamical methods to
the dissociative chemisorption of H2 on metal surfaces is reviewed. The validity of the …

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 …

More than five years have passed since the first edition of this book was published. Surface
science is still a very active field of research, and the fact that the Nobel Prize 2007 in …

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 …

We show how to extract S matrix elements for reactive scattering from just the real part of an
evolving wave packet. A three-term recursion scheme allows the real part of a wave packet …

Owing to the development of efficient algorithms and the improvement of computer power it
is now possible to map out potential energy surfaces (PESs) of reactions at surfaces in great …

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Theoretical aspects of dynamical processes at metal surfaces are reviewed. Experimental
challenges to theory are presented and progress toward meeting these challenges is …

Here, we give a full account of a large collaborative effort toward an atomic-scale
understanding of modern industrial ammonia production over ruthenium catalysts. We show …