Hydrogen isotope separation in metal-organic frameworks: Kinetic or chemical affinity quantum-sieving?

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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Engineering, Physics, Natural Sciences +11

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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Engineering, Proton-coupled Electron Transfer, Computational Chemistry +16

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

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Engineering, Physics, Theoretical Inorganic Chemistry +13

Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

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Main Row Atoms, Auxiliary Basis Sets, Engineering +9

Auxiliary basis sets to approximate Coulomb potentials

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Auxiliary Basis Sets, Engineering, Potential Theory +4