Zobrazeno 1 - 10
of 121
pro vyhledávání: '"Grzegorz Chałasiński"'
Publikováno v:
Frontiers in Chemistry, Vol 10 (2022)
A number of prototypical weak electron donor–electron acceptor complexes are investigated by the Symmetry Adapted Perturbation Theory, some of which belong to novel classes of weak bonds such as halogen and chalcogen bonds. Also included are comple
Externí odkaz:
https://doaj.org/article/ea1482997667477d9e8a95bea517c9cb
Publikováno v:
Physical Chemistry Chemical Physics. 25:9599-9606
The reaction of heterolytic dihydrogen splitting by frustrated Lewis pairs P(R)3 and B(C6F5)3 (where R = t-butyl and 1-adamantene) is driven by strong three-body contributions which originate from the induction and charge transfer effects.
Publikováno v:
The Journal of Physical Chemistry C. 123:16868-16872
The discovery of arsenic(III) oxide hydrogen inclusion compound As4O6·2H2 formed under high pressure is presented. Synchrotron X-ray diffraction experiments and DFT computations permit for a propos...
Publikováno v:
The Journal of Physical Chemistry C. 123:8047-8056
In recent years there has been a significant interest of DFT community in the development of new (hybrid) meta-generalized gradient approximations (meta-GGAs), including range-separated hybrids. The new DFT methods, e.g., SCAN, SCAN0, ωB97M-V, and o
Publikováno v:
Journal of Molecular Modeling
This work examines the suitability of meta-GGA functionals for symmetry-adapted perturbation theory (SAPT) calculations. The assessment is based on the term-by-term comparison with the benchmark SAPT variant based on coupled-cluster singles and doubl
Publikováno v:
Journal of Chemical Theory and Computation. 12:3662-3673
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 second-order expansion in the interelectron distance. The short-range part
Autor:
Grzegorz Chałasiński, Michał Hapka, Małgorzata M. Szczęśniak, Katarzyna Orłowska, Maciej Dranka, Janusz Zachara
Publikováno v:
Dalton Transactions. 44:13641-13650
We report the synthesis of three gold(i) complexes [Au(H(2)-mmta)(2)]Cl·(3)H(2)O (1), Na(3)[Au(mmta)(2)]·6H(2)O (2) and Na(3)[Au(mmta)(2)]·10.5H(2)O (3) (H(2)-mmta = 2-mercapto-4-methyl-5-thiazoleacetic acid) in which the Au(i) centre is incorpora
Publikováno v:
The Journal of chemical physics. 145(21)
We present a theoretical study of the Zeeman relaxation of the magnetically trappable lowest field seeking state of CrH(X
Autor:
Rainer Schäffer, Marcin Modrzejewski, Michał Hapka, Małgorzata M. Szczęśniak, Łukasz Rajchel, Grzegorz Chałasiński
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the wave functi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::411996ba85fecd2d61ef493152726c51
Autor:
Grzegorz Chałasiński, Michał Hapka, Alexei A. Buchachenko, Małgorzata M. Szczęśniak, Elvira R. Sayfutyarova
Publikováno v:
Chemical Physics. 399:50-58
Two-dimensional interaction potential energy surfaces for the ground-state ThO complexes with RG atoms from He to Ar are calculated ab initio at the coupled cluster CCSD(T) level of theory. The global minimum for all complexes is related to a bent ge