246 citations · 1.8k across the 47 of their papers we have counts for
22 papers · 1 filter
First-order Degenerate Symmetry-Adapted Perturbation Theory
Dominik Cieśliński, Tijs Karman, Anthony Scemama +2
Degenerate electronic states govern the photophysics of excimers and the molecular dynamics near conical intersections. In regions where potential energy surfaces are degenerate or…
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak +4
Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Toruń.…
Product-state distribution after isotopic substitution in ultracold atom-molecule collisions
Maciej B. Kosicki, Piotr S. Żuchowski, Maykel L. González-Martínez +1
We show that products of the isotopic substitution reactions in experimentally accessible molecules such as NaK, RbCs, and SrF are cold according to their translational energy belo…
Benchmarking the accuracy of seniority-zero wavefunction methods for non-covalent interactions
Filip Brzęk, Katharina Boguslawski, Paweł Tecmer +1
In this paper, we scrutinize the ability of seniority-zero wavefunction-based methods to model different types of non-covalent interactions, such as hydrogen bonds, dispersion, and…
Nonrigidity effects -- a missing puzzle piece in the description of low-energy anisotropic molecular collisions
Mariusz Pawlak, Piotr S. Żuchowski, Nimrod Moiseyev +1
Cold collisions serve as a very sensitive probe of the interaction potential. In the recent study of Klein et al. (Nature Phys. 13, 35-38 (2017)) the one-parameter scaling of the i…
Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective
Paweł Tecmer, Katharina Boguslawski, Mateusz Borkowski +2
We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb molecule, respectively, focusing on their ground and lowest-lying electronic…