Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support
anomalous diffusion mechanisms of topological charge defects created by the addition or …

Density functional theory (DFT) has become more successful at introducing dispersion
interactions, and can be thus applied to a wide range of systems. Amongst these are …

We present a new hybrid meta exchange-correlation functional, called M05-2X, for
thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a …

This paper develops two new hybrid meta exchange-correlation functionals for
thermochemistry, thermochemical kinetics, and nonbonded interactions. The new …

A density functional theory exchange-correlation functional for the exploration of reaction
mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an …

The development of fast-response sensors for detecting NH3 at room temperature remains a
formidable challenge. Here, to address this challenge, two highly robust Hoffmann-type …

An empirical potential based on permanent atomic multipoles and atomic induced dipoles is
reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides …

We present four benchmark databases of binding energies for nonbonded complexes. Four
types of nonbonded interactions are considered: hydrogen bonding, charge transfer, dipole …

Density functional theory including dispersion corrections (DFT-D) is applied to calculate
intermolecular interaction energies in an extensive benchmark set consisting mainly of DNA …

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