246 citations · 1.8k across the 47 of their papers we have counts for
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Ab initio potential energy surfaces for NH-NH with analytical long range
Liesbeth M. C. Janssen, Gerrit C. Groenenboom, Ad van der Avoird +2
We present four-dimensional ab initio potential energy surfaces for the three spin states of the NH-NH complex. The potentials are partially based on the work of Dhont et al. [J. C…
Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory
Łukasz Rajchel, Piotr S. Żuchowski, Małgorzata M. Szcześniak +1
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulate…
A DFT Approach to Non-Covalent Interactions via Monomer Polarization and Pauli Blockade
Łukasz Rajchel, Piotr S. Żuchowski, Małgorzata M. Szcześniak +1
We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and comb…
Low-energy collisions of NH3 and ND3 with ultracold Rb atoms
Piotr S. Żuchowski, Jeremy M. Hutson
We carry out quantum inelastic scattering calculations of collisions of Rb atoms with inverting NH3 and ND3 molecules in the energy range between 0 and 100 cm-1, which are importan…
Prospects for sympathetic cooling of polar molecules: NH with alkali-metal and alkaline-earth atoms - a new hope
Pavel Soldán, Piotr S. Żuchowski, Jeremy M. Hutson
We explore the potential energy surfaces for NH molecules interacting with alkali-metal and alkaline-earth atoms using highly correlated ab-initio electronic structure calculations…