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Wyświetlanie 1-15 z 35
Tytuł:
Polskie gniazdo amerykańskich Orłów
Autorzy:
Cielma, Mariusz.
Powiązania:
Nowa Technika Wojskowa 2021, nr 6, s. 52-53
Data publikacji:
2021
Tematy:
31 Baza Lotnictwa Taktycznego (Poznań)
32 Baza Lotnictwa Taktycznego (Łask)
Lotnictwo wojskowe
Boeing F-15E Strike Eagle (samolot)
Ćwiczenia wojskowe
Szkolenie lotnicze
Artykuł z czasopisma wojskowego
Artykuł z czasopisma fachowego
Opis:
Artykuł dotyczy dwutygodniowej obecności samolotów F-15 w bazach Łask i Krzesiny. Obecność tych samolotów w Polsce prowadzona jest pod kryptonimem Aviation Detachment Rotation. Amerykańskie samoloty wzięły udział w polsko-amerykańskich ćwiczeniach ADR. Omawia przebieg tych ćwiczeń oraz zadania wykonywane przez F-15 w trakcie pobytu w Polsce.
Dostawca treści:
Bibliografia CBW
Artykuł
Tytuł:
Advantages of the DFT Augmented Symmetry Approach to Simulations of the Chromium-Based Ring Cr₈ within B3LYP Functional
Autorzy:
Brzostowski, B.
Wojciechowski, M.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1030669.pdf
Data publikacji:
2018-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
31.15.E
Opis:
The DFT estimates of magnetic couplings in molecular nanomagnets are computationally demanding and their values have not achieved the satisfactory accuracy in spite of a lot of effort. We concentrate here on comprehensive tests for predictions of the recently proposed augmented symmetry approach aiming at reducing the computational complexity of the DFT calculations which is particularly important for the Wien2k code. Using the B3LYP functional, we demonstrate the numerical stability of magnetic couplings, magnetic moments and the HOMO-LUMO gaps, changing the fraction of exact exchange α. We reach the significant gain in the computing time without a loss in the accuracy of the final results with respect to those obtained by the standard PBE approach. We conclude that the value α=0.25 leads to best estimation of magnetic couplings for hybrid functionals within Wien2k.
Źródło:
Acta Physica Polonica A; 2018, 133, 3; 591-593
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile
Autorzy:
Oturak, H.
Kaya Kinaytürk, N.
Topuz, M.
Kutlu, N.
Kaynaker, E.
Talıp, P.
Sert, Y.
Powiązania:
https://bibliotekanauki.pl/articles/1031126.pdf
Data publikacji:
2017-09
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
33.20.Ea
33.20.Tp
33.20.Fb
33.20.Lg
33.20.Bx
Opis:
Vibrational frequencies of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++G(d,p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra.
Źródło:
Acta Physica Polonica A; 2017, 132, 3; 1192-1199
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone
Autorzy:
Eryilmaz, S.
Gül, M.
Kozak, Z.
İnkaya, E.
Powiązania:
https://bibliotekanauki.pl/articles/1031251.pdf
Data publikacji:
2017-09
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E
31.15.es
Opis:
A new isophorone derivative, (E)-3-(2-chlorostyryl)-5,5-dimethylcyclohex-2-enone, was synthesized by aldol reactions and characterized by single crystal diffraction method to determine the molecular structure. The computational analysis based on density functional theory with Becke's three-parameter hybrid functional was carried out using Lee, Yang and Parr correlation functional (B3LYP)/6-311++G(d,p), to investigate the structural parameters, the values of dipole moment, the total polarizability, the first-order hyperpolarizability for the non-linear optical behaviour and the thermodynamic parameters at different temperatures of the compound.
Źródło:
Acta Physica Polonica A; 2017, 132, 3; 738-741
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Study of Magnetic Molecules Containing Cr₉ Chromium-Based Rings within Density Functional Theory
Autorzy:
Brzostowski, B.
Wojciechowski, M.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1032265.pdf
Data publikacji:
2017-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
31.15.E-
Opis:
We examine the electronic and magnetic properties of three frustrated Cr₉ molecules with a single bond defect using density functional theory method. Five non-equivalent broken-symmetry spin configurations with S=±3/2 for Cr are considered, the corresponding differences between the total energies are calculated and the exchange interaction parameters J extracted using different scenarios. We find that the couplings for all molecules are antiferrimagnetic. We also estimate the fundamental gaps and in addition, the high occupied molecular orbitals and low occupied molecular orbitals are plotted and discussed.
Źródło:
Acta Physica Polonica A; 2017, 131, 4; 961-963
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Exact Exchange Scheme in the Parallel r-Space Implementation of the Kohn-Sham Realization of the Density Functional Theory
Autorzy:
Marchwiany, M.
Birowska, M.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1186000.pdf
Data publikacji:
2016-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
31.15.-p
61.50.Ah
61.50.Lt
71.15.Mb
Opis:
In this communication, we present the r-space implementation of the Kohn-Sham realization of the density functional theory with the exact exchange functional within the computational algorithm for computers of parallel architecture. In comparison to the standard approach employing the local density functional, the scheme with exact exchange functional requires roughly ten times larger computational burden. The developed parallelization procedure accelerates the computations by a factor of four and six for the exact exchange and the local density functional schemes, respectively. It brings us closer to the treatment of dispersive van der Waals interactions on the fully ab initio level in the large class of systems.
Źródło:
Acta Physica Polonica A; 2016, 130, 5; 1236-1238
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First Principles Calculation of ε-Phase of Solid Oxygen
Autorzy:
Kamaruddin, K.
Abedin, A.
Zabidi, N.
Yahya, M.
Taib, M.
Rosli, A.
Powiązania:
https://bibliotekanauki.pl/articles/1398703.pdf
Data publikacji:
2016-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
74.20.Pq
74.70.-b
31.15.E-
75.50.Xx
Opis:
The electronic structures of ε-phase of solid oxygen (O₂)₄ are studied within the framework of density-functional theory. The intriguing molecule has been known to have magnetic properties at room temperature by applying pressure. Nevertheless, until now there was no evidence of band structure studied in the antiferromagnetic behaviour of (O₂)₄. We report a comparison study for spin and non-spin polarization orbital which suggests that this ferromagnetic configuration of (O₂)₄ could not be seen experimentally, and antiferromagnetic configuration of (O₂)₄ was seen at higher pressure of about 10 GPa. The antiferromagnetic state transforms into the superconducting state as the sample temperature decreases. The results can serve as a useful approximation in studying general features of the electronic structure. The (O₂)₄ clusters are reported in the Raman study, having significant absorption at 1516 cm¯¹ below infrared region.
Źródło:
Acta Physica Polonica A; 2016, 129, 4; 468-471
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene
Autorzy:
Wlazło, M.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1398540.pdf
Data publikacji:
2016-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
61.48.Gh
68.43.-h
Opis:
We present the results of ab initio calculations of gas adsorption processes on graphene. Static density functional theory framework is used to obtain adsorption energies of several species on a Stone-Wales defected graphene monolayer. The Van der Waals interaction is taken into account by a semi-empirical correction. Sites closer to the defect are found to induce stronger adsorption compared to sites further away, where the graphene crystal structure is intact. The Car-Parrinello ab initio molecular dynamics simulations are performed at high temperatures. CH₃ is found to be stably physisorbed or chemisorbed at 300 K.
Źródło:
Acta Physica Polonica A; 2016, 129, 1a; A-142-A-144
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
H₂ Interaction with rm C₂H₂TM (TM = Sc, Ti, V) Complex Using Quantum Chemical Methods
Autorzy:
Tavhare, P.
Wadnerkar, N.
Kalamse, V.
Chaudhari, Ajay
Powiązania:
https://bibliotekanauki.pl/articles/1398991.pdf
Data publikacji:
2016-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
88.30.R-
31.15.A-
31.15.E-
Opis:
This work reports a comparative study of hydrogen uptake capacity of early transition metal atom (Sc, Ti and V) attached to light acetylene (C₂H₂) substrate. Using density functional theory and second order Møller-Plesset method, we predict that maximum of five, five and four hydrogen molecules will be adsorbed on C₂H₂Sc, C₂H₂Ti and C₂H₂V complex, respectively, with respective gravimetric hydrogen uptake capacity of 12.43, 12, and 9.48 wt%. All the interactions between hydrogen molecules and organometallic complex are found to be attractive. The highest occupied molecular orbital-lowest unoccupied molecular orbital gap shows that the maximum H₂ adsorbed complexes are kinetically stable. The average binding energies per H₂ molecule for these complexes are within the ideal range for hydrogen storage at ambient conditions. Even after maximum hydrogen molecules adsorption on C₂H₂TM complexes, transition metal atoms remain strongly bound to the C₂H₂ substrate. We have obtained temperature and pressure range over which H₂ adsorption on these three complexes is energetically favorable using the Gibbs free energy corrected H₂ adsorption energy.
Źródło:
Acta Physica Polonica A; 2016, 129, 6; 1257-1262
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Identification of structural and spectral features of 2-amino 4-chlorobenzoic acid and 4-amino 2-chlorobenzoic acid: A comparative experimental and DFT study
Autorzy:
Kaya Kinaytürk, N.
Oturak, H.
Powiązania:
https://bibliotekanauki.pl/articles/1065713.pdf
Data publikacji:
2016-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E
33.20.Lg
33.20.Ea
Opis:
The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.
Źródło:
Acta Physica Polonica A; 2016, 130, 1; 276-281
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical studies of molecular structures, infrared spectra, NBO and NLO properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes
Autorzy:
Esme, A.
Sagdinc, S.
Powiązania:
https://bibliotekanauki.pl/articles/1058854.pdf
Data publikacji:
2016-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
33.20.Ea
31.50.Bc
42.65.-k
Opis:
The optimized geometrical structures, infrared spectra, molecular electrostatic potential, natural bond orbital and nonlinear optical properties of 5-phenylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (1) and 5-(4-bromophenylazo)-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (2) dyes with a detailed study on the azo-hydrazone tautomerism in the ground state have been investigated by density functional theory using B3LYP functional with 6-31G(d,p) basis set. Vibrational modes are assigned with the help of vibrational energy distribution analysis program. Highest occupied molecular orbital and lowest unoccupied molecular orbital energies of the (1) and (2) compounds with azo and hydrazone forms were calculated with the same method and basis set. Molecular parameters like global hardness (η), global softness (σ) and electronegativity (χ) were calculated with the results obtained from the highest occupied and lowest unoccupied molecular orbital energies. Nonlinear optical parameters (mean polarizability (⟨α⟩), the anisotropy of the polarizability (⟨Δα⟩) and the mean first-order hyperpolarizability (⟨β⟩)) of the title compounds were investigated theoretically. The atomic charges, electronic exchange interaction, and charge delocalization of the molecules have been studied by natural bond orbital analysis.
Źródło:
Acta Physica Polonica A; 2016, 130, 6; 1273-1287
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A DFT Study on (001) Thin Slabs of $SrTiO_3$ and $BaTiO_3$
Autorzy:
Mahmoodi, T.
Powiązania:
https://bibliotekanauki.pl/articles/1400503.pdf
Data publikacji:
2015-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.A-
31.15.E-
82.45.Mp
Opis:
In this paper, we studied the relaxation of (001) surface of $BaTiO_3$ and $SrTiO_3$ slabs with two termination surfaces and with 3, 5, and 7 layers thickness for each cases, using density functional theory and generalized gradient approximation for exchange-correlation functional and pseudo potential method. We calculated the slab energy and the rate of expansion and contraction of the layers and compare them for different thicknesses. Band structure and density of states for these slabs and for $BaTiO_3$ and $SrTiO_3$ bulk were computed to find out the variation of band gap with respect to slab thickness. It is found that in comparison with bulk, in $TiO_2$ slabs of both materials gap size decreases while in SrO and BaO slabs it increases.
Źródło:
Acta Physica Polonica A; 2015, 127, 6; 1616-1620
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
DFT Estimation of Exchange Coupling Constant of Cr₈ Molecular Ring using the Hybrid Functional B3LYP
Autorzy:
Wojciechowski, M.
Brzostowski, B.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1386209.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
31.15.E-
71.10.-w
Opis:
A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr₈F₈(CO₂-C(CH₃)₃)₁₆ is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extracted, taking into account two different (ferro- and antiferromagnetic) spin configurations. The value J=3.1 meV found for the hybrid B3LYP functional improves significantly the one obtained for the PBE functional and gives an evidence for the superiority of the former in simulation of molecular nanomgnets. Moreover, the hybrid functional yields excellent spin density localisation, an enhancement of the HOMO-LUMO gaps and the value 2.81 $μ_B$ of magnetic moment at the chromium centre in good agreement with experiment.
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 407-409
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model
Autorzy:
Wojciechowski, M.
Brzostowski, B.
Lemański, R.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1386266.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
31.15.E-
71.10.-w
Opis:
A comprehensive study of electronic and magnetic properties of a recently synthesized nonametalic chromium-based heteronuclear molecule Cr₈CdF₉(O₂C-C(CH₃)₃)₁₈ is presented, using DFT and Falicov-Kimball (FK) model approach. The magnetic moments are calculated and the spin charge density map is discussed. The exchange coupling parameters between transition metals ions are extracted, taking into account all the nonequivalent spin configurations. It is demonstrated that the energies of the spin configurations can be reproduced by the FK model with a set of parameters consistent with that for the parent Cr8 molecule. For molecular ring considered, the ground state corresponds to the antiferromagnetic configuration and the ferromagnetic configuration yields the highest energy.
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 410-412
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties
Autorzy:
Fojtíková, J.
Kalvoda, L.
Sedlák, P.
Powiązania:
https://bibliotekanauki.pl/articles/1402106.pdf
Data publikacji:
2015-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.xv
61.41.+e
81.05.Lg
Opis:
Models of poly(dimethylsiloxane) (PDMS) oligomers differing in topology are defined and structure and mechanical properties of these analysed by three different theoretical approaches: the Bicerano graph method, atomistic molecular dynamics simulations and mesoscale dissipative particle dynamics. The calculations are performed within the simulation software environment Materials Studio (Accelrys Software Inc.). The obtained values of the Young and bulk modulus are juxtaposed to experimental data available for real PDMS materials and quality of the agreement discussed in relation to the theory level and simulation method applied.
Źródło:
Acta Physica Polonica A; 2015, 128, 4; 637-639
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 35

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