We present a phase diagram for water confined to cylindrical silica nanopores in terms of pressure, temperature and pore radius. The confining cylind…

We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which pr…

Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative a…

Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for frac…

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