long range Liesbeth M. C. Janssen, Gerrit C. Groenenboom, Ad van der Avoird, Piotr S. Żuchowski, and Rafał Podeszwa Theoretical Chemistry, Institute for Molecules and Materials (IMM), Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands Department of Chemistry, Durham University, South Road, DH1 3LE, United Kingdom Institute of Chemistry, University of Silesia, Szk...

We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H2/Pd(100) using an ab initio potential energy surface. We focus on rotational effects in the steering mechanism, which is responsible for the initial decrease of the sticking probability with kinetic energy. In addition, steric effects are briefly discussed. Typeset usin...

Distance-dependent, pairwise, statistical potentials are based on the concept that the packing observed in known protein structures can be used as a reference for comparing different 3D models for a protein. Here, packing refers to the set of all pairs of atoms in the molecule. Among all methods developed to assess threedimensional models, statistical potentials are subject both to praise for t...

Let F be a distribution in D′ and let f be a locally summable function. The composition F f x of F and f is said to exist and be equal to the distribution h x if the limit of the sequence {Fn f x } is equal to h x , where Fn x F x ∗ δn x for n 1, 2, . . . and {δn x } is a certain regular sequence converging to the Dirac delta function. It is proved that the neutrix composition δ rs−1 tanhx 1/r ...

in this letter we have proposed a new regularization scheme to deal with the divergent integralsoccurring in the quantum mechanical problem of calculating the bound state energy of the delta-functionpotential in two and three dimensions. based on the schwinger parameterization technique we argue thatthere are no infinities even in d dimensions. in this way we were able to compare our proposal w...

the potential energy hyper surfaces (fes) of the unimolecular rearrangements of a) nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° mp2 method. split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1rc computations along each reaction...

We discuss the phenomenon of physical aging in a well studied atomic model liquid, a binary mixture of particles interacting with Lennard-Jones potentials. We put emphasis on the different dynamical behaviours of the model as well as on the relations between the experimental and numerical timescales. The physics of aging is discussed within a well characterized thermodynamic framework, based on...