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We consider the simple random walk on a random d-regular graph with n vertices, and investigate percolative properties of the set of vertices not visited by the walk until time un, where u > 0 is a fixed positive parameter. It was shown in [ ˇ CTW11] that this so-called vacant set exhibits a phase transition at u = u : there is a giant component if u < u… (More)

Standard density functional theory (DFT) is augmented with a damped empirical dispersion term. The damping function is optimized on a small, well balanced set of 22 van der Waals (vdW) complexes and verified on a validation set of 58 vdW complexes. Both sets contain biologically relevant molecules such as nucleic acid bases. Results are in remarkable… (More)

Single crystal molecular structure and solution photophysical properties are reported for 1,3-diphenylisobenzofuran (1), of interest as a model compound in studies of singlet fission. For the ground state of 1 and of its radical cation (1(+*)) and anion (1(-*)), we report the UV-visible absorption spectra, and for neutral 1, also the magnetic circular… (More)

We study the simple random walk on the n-dimensional hypercube, in particular its hitting times of large (possibly random) sets. We give simple conditions on these sets ensuring that the properly-rescaled hitting time is asymptotically exponentially distributed, uniformly in the starting position of the walk. These conditions are then verified for… (More)

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