Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Dariusz Kȩdziera"'
Publikováno v:
Frontiers in Chemistry, Vol 9 (2022)
In the present study, the influence of the hydrogen bonding for the one- and two-photon absorption of the prototypical squaraine dye is investigated with quantum chemistry tools. The central squaraine unit is bound by strong hydrogen bonds with 4-sub
Externí odkaz:
https://doaj.org/article/c7114f662d754be89b5da542e54e12be
Autor:
Katarzyna Madajczyk, Dariusz Kȩdziera, Filip Brzȩk, Michał Hapka, Łukasz Rajchel, Piotr S. Żuchowski, Marcin Modrzejewski
Publikováno v:
The Journal of chemical physics. 154(13)
We introduce a dataset of 24 interaction energy curves of open-shell noncovalent dimers, referred to as the O24 × 5 dataset. The dataset consists of high-spin dimers up to 11 atoms selected to assure diversity with respect to interaction types: disp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13a18ba896526c939f6e35b04116a085
https://pubmed.ncbi.nlm.nih.gov/33832261
https://pubmed.ncbi.nlm.nih.gov/33832261
Autor:
Dariusz Kȩdziera
Publikováno v:
Recent Progress in Computational Sciences and Engineering
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1582ae3ec41f782c76e3575340ada8a
https://doi.org/10.1201/9780429070655-62
https://doi.org/10.1201/9780429070655-62
Publikováno v:
International Journal of Quantum Chemistry. 106:2422-2427
The relativistic spin-averaged Douglas–Kroll theory at the level of the MP2 and CCSD(T) approximations has been applied to explain the hydrolysis trends for the Group 2 dications through the investigation of the structure and energetics of the mode
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8db59511345af78843a400702cce9882
https://doi.org/10.1002/qua.21038
https://doi.org/10.1002/qua.21038
Autor:
Adonis Silva Flores, Mariusz Puchalski, Steven Knoop, Ł. M. Mentel, Wim Vassen, Dariusz Kȩdziera, Hari Prasad Mishra, Piotr S. Żuchowski
Publikováno v:
Knoop, S, Zuchowski, P S, Kedziera, D, Mentel, L, Puchalski, M, Mishra, H P, Flores, A S & Vassen, W 2014, ' Ultracold mixtures of metastable He and Rb: Scattering lengths from ab initio calculations and thermalization measurements ', Physical Review A. Atomic, Molecular and Optical Physics, vol. 90, no. 2, 022709 . https://doi.org/10.1103/PhysRevA.90.022709
Physical Review A. Atomic, Molecular and Optical Physics, 90(2):022709. American Physical Society
Physical Review A. Atomic, Molecular and Optical Physics, 90(2):022709. American Physical Society
We have investigated the ultracold interspecies scattering properties of metastable triplet He and Rb. We performed state-of-the-art ab initio calculations of the relevant interaction potential, and measured the interspecies elastic cross section for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b23bd36502726f02aaf8999d1b33642
https://hdl.handle.net/1871.1/2a6c0444-a5f1-4c8c-bc4d-815c7ead30be
https://hdl.handle.net/1871.1/2a6c0444-a5f1-4c8c-bc4d-815c7ead30be
Publikováno v:
The Journal of Chemical Physics. 145:224111
An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is der
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5d5e87582db578c4c02f280e9590b14
https://doi.org/10.1063/1.4971376
https://doi.org/10.1063/1.4971376
Publikováno v:
Physical Chemistry Chemical Physics 5:6 1096-1102
Several models of the confinement of the auride ion are discussed in the context of the colour of the tetramethylammonium auride crystals. These models correspond to either neutral or charged nearest neighbourhood of the auride ion as represented by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3bb6d5aa5374ccb5b504bd3491d6921e
http://helios-eie.ekt.gr/EIE/handle/10442/3470
http://helios-eie.ekt.gr/EIE/handle/10442/3470
Publikováno v:
Physical Review A. 76
Very accurate quantum mechanical calculations of the first five vibrational states of the {sup 4}He{sup 3}He{sup +} molecular ion are reported. The calculations have been performed explicitly including the coupling of the electronic and nuclear motio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5181f1ec30847eb235fb3e2ba6e0f0b8
https://doi.org/10.1103/physreva.76.052506
https://doi.org/10.1103/physreva.76.052506
Publikováno v:
Physical Review A. 76
More accurate variational calculations of the lowest three pure vibrational states $(v=0,1,2)$ of the $^{4}\mathrm{He}{\mathrm{H}}^{+}$ molecular ion have been carried out without assuming the Born-Oppenheimer approximation. In the calculations we in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::adfb9947da945ebacec9c138ecd28d6a
https://doi.org/10.1103/physreva.76.022512
https://doi.org/10.1103/physreva.76.022512
Publikováno v:
Physical Review A. 75
The leading-order relativistic corrections to the ground-state energy of the positronium molecule $({\mathrm{Ps}}_{2})$ have been computed within the framework of perturbation theory. As the zero-order wave function we used a highly accurate nonrelat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a54b956053d4c7fff8a71885091d3f7b
https://doi.org/10.1103/physreva.75.062504
https://doi.org/10.1103/physreva.75.062504