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11 papers · 2 filters
Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
Szymon Smiga, Ireneusz Grabowski, Mateusz Witkowski +2
We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-…
The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
Maciej Przybyłek, Waldemar Studziński, Alicja Gackowska +1
Developing of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most…
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…
New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides
Aleksandra Leszczyk, Paweł Tecmer, Katharina Boguslawski
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compound…
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…