87 citations · 127 across the 5 of their papers we have counts for
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The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivatives
Daria Drwal, Mikulas Matousek, Pavlo Golub +5
The new generation of proposed light-emitting molecules for OLEDs has raised a considerable research interest due to its exceptional feature-a negative singlet-triplet (ST) gap vio…
Efficient calculation of dispersion energy for multireference systems with Cholesky decomposition. Application to excited-state interactions
Michał Hapka, Agnieszka Krzemińska, Marcin Modrzejewski +2
We propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave…
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…
Employing Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent Interactions
Marcin Modrzejewski, Michal Hapka, Grzegorz Chalasinski +1
We devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel type has the exact seco…
Dynamics of gas phase Ne + NH and Ne + ND Penning ionization at low temperatures
Justin Jankunas, Benjamin Bertsche, Krzysztof Jachymski +2
Two isotopic chemical reactions, + NH, and + ND, have been studied at low collision energies by means of a merged beams technique. Partial c…