Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Michał Stachów"'
Publikováno v:
Psychiatria Polska. 57:79-87
Autorzy w swoim opracowaniu odnosząc się zmian zachodzących w polskiej psychiatrii w ramach Narodowego Programu Ochrony Zdrowia Psychicznego (NPOZP) przedstawiają własne przemyślenia dotyczące restrukturyzacji psychiatrycznej opieki zdrowotnej
Publikováno v:
Psychiatria Polska. 55:1191-1195
bez streszczenia
Publikováno v:
Physical Chemistry Chemical Physics. 18:25058-25069
Structural and selected Raman features of pristine single-walled carbon nanotubes (SWCTNs) with diameters from 0.4 to 1.2 nm and total lengths up to 2.15 nm were studied using the density functional theory (DFT) at the UB3LYP/6-31G* level. Models of
Publikováno v:
Journal of Molecular Graphics and Modelling
Density functional theory (DFT) prediction of cis and trans perhydro- and perfluoro-2-methylene-4,5-dimethyl-1,3-dioxolanes structure, supported by vibrational analysis and calculation of multinuclear isotropic nuclear magnetic resonance (NMR) shield
Autor:
Jakub Kaminský, Teobald Kupka, Michał Stachów, Marzena Nieradka, Leszek Stobinski, Klaudia Radula-Janik
Publikováno v:
Molecular Physics
In this study, we outlined a pragmatic approach for structural studies leading to better understanding of polycarbon structures using 21Ne as a nuclear magnetic resonance (NMR) probe. 21Ne NMR parameters of a single neon atom and its dimer were predi
Publikováno v:
Magnetic Resonance in Chemistry. 51:482-489
A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS-2 basis set an
Publikováno v:
Magnetic Resonance in Chemistry. 51:463-468
The (3)He nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@Cn), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and C
Autor:
Elżbieta Chełmecka, K. Pasterny, Magdalena Stobińska, Leszek Stobinski, Jakub Kaminský, Teobald Kupka, Michał Stachów
Publikováno v:
Journal of Chemical Theory and Computation. 9:4275-4286
Rapid growth of nanoscience and nanotechnology requires new and more powerful modeling tools. Efficient theoretical modeling of large molecular systems at the ab initio and Density Functional Theory (DFT) levels of theory depends critically on the si
Publikováno v:
Journal of Molecular Modeling
Detailed density functional theory (DFT) calculations on the structure and harmonic frequencies of model all-trans and all-cis polyenes were undertaken. For the first time, we report on the convergence of selected B3LYP/6-311++G** and BLYP/6-311++G**
Publikováno v:
Synthetic Metals. 162:573-583
Selected acenes, cyclic acenes and model zigzag (4,0) single wall carbon nanotubes (SWCNTs) with one hydroxylic group at the open end were fully optimized at the B3LYP/6-31G* level of theory. The impact of molecule size on the B3LYP/pcS-2 calculated