Digitala Vetenskapliga Arkivet

Change search
Refine search result
1 - 20 of 20
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Rows per page
  • 5
  • 10
  • 20
  • 50
  • 100
  • 250
Sort
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
Select
The maximal number of hits you can export is 250. When you want to export more records please use the Create feeds function.
  • 1.
    Fakhardji, Wissam
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Szabo, Peter
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Physics and Materials Science, University of Luxembourg, Esch-sur-Alzette L-1511, Luxembourg.
    El-Kader, M.S.A.
    Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza 12211, Egypt. Department of Physics, Faculty of Sciences and Humanity Studies, Huraimla, Shaqra University, Shaqra, Saudi Arabia.
    Gustafsson, Magnus
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Molecular dynamics calculations of collision-induced absorption in a gas mixture of neon and krypton2020In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 152, no 23, article id 234302Article in journal (Refereed)
    Abstract [en]

    We continue the development of the in-house molecular dynamics software package SpaCIAL and test it for the computation of the collision-induced absorption coefficients for a neon (Ne) and krypton (Kr) gas mixture. An apodization procedure for the dipole autocorrelation function is implemented and tested. We also carry out a statistical study of the convergence rate with respect to ensemble size. The resulting absorption coefficients show a good accordance with quantum mechanical results. Comparison with laboratory measurements shows agreement within 10%–20% at T = 295 K. At T = 480 K, a larger difference of 40%–80% is observed, which can presumably be explained by experimental uncertainties. For the study, an empirical (Barker, Fisher, and Watts) interaction-potential [Mol. Phys. 21, 657 (1971)] for Ne–Kr has been developed. Ab initio {coupled cluster with singles and doubles (triples) [CCSD(T)]} potentials for Ne–Ne, Kr–Kr, and Ne–Kr have been computed, as well as the CCSD(T) interaction-induced Ne–Kr dipole moment curve.

  • 2.
    Fakhardji, Wissam
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Szabo, Peter
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    El-Kader, M.S.A.
    Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza, Egypt. Department of Physics, Faculty of Sciences and Humanity Studies, Huraimla, Shaqra University, Shaqra, Saudi Arabia.
    Haskopoulos, Anastasios
    Department of Chemistry, University of Patras, Patras, Greece.
    Maroulis, George
    Department of Chemistry, University of Patras, Patras, Greece.
    Gustafsson, Magnus
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Collision-induced absorption in Ar–Kr gas mixtures: A molecular dynamics study with new potential and dipole data2019In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 151, no 14, article id 144303Article in journal (Refereed)
    Abstract [en]

    We have implemented a scheme for classical molecular dynamics simulations of collision-induced absorption. The program has been applied to a gas mixture of argon (Ar) and krypton (Kr). The simulations are compared with accurate quantum dynamical calculations. The comparisons of the absorption coefficients show that classical molecular dynamics is correct within 10% for photon wave numbers up to 220 cm−1 at a temperature of 200 K for this system. At higher temperatures, the agreement is even better. Molecular dynamics accounts for many-body interactions, which, for example, give rise to continuous dimer formation and destruction in the gas. In this way, the method has an advantage compared with bimolecular classical (trajectory) treatments. The calculations are carried out with a new empirical Ar–Kr pair potential. This has been obtained through extensive analysis of experimental thermophysical and transport properties. We also present a new high level ab initio Ar–Kr potential curve for comparison, as well as ab initio interaction-induced dipole curves computed with different methods. In addition, the Ar–Kr polarizability and hyperpolarizability are reported. A comparison of the computed absorption spectra with an experiment taken at 300 K shows satisfactory agreement although a difference in absolute magnitude of 10%–15% persists. This discrepancy we attribute mainly to experimental uncertainty.

  • 3.
    Fakhardji, Wissam
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Szabó, Péter
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Physics and Materials Science, University of Luxembourg, L-1511, Luxembourg.
    Gustafsson, Magnus
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Direct method for MD simulations of collision-induced absorption: application to an Ar–Xe gas mixture2021In: Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, E-ISSN 1879-1352, Vol. 276, article id 107926Article in journal (Refereed)
    Abstract [en]

    With the reformulation of the classical equations of collision-induced absorption, we present a method to perform the direct computation of the spectral density function. This way the absorption coefficient can be computed from classical molecular dynamics (MD) without the computationally demanding evaluation of the dipole autocorrelation function. In addition, we have developed an algorithm to extract the bound-to-bound dimer contribution to the MD simulated absorption. The method has been tested on the Ar–Xe rare gas system. Comparisons with quantum mechanical (QM) and conventional MD methods validate the approach. The obtained MD bound-to-bound spectra generally agree in shape and magnitude with QM results, including features stemming from rotations and vibrations of the Ar–Xe dimer.

  • 4.
    Fehér, Klaudia
    et al.
    Department of Organic Chemistry, University of Pannonia, Institute of Chemistry, Egyetem u. 10 (PO Box 158), H-8200 Veszprém, Hungary.
    Nagy, Enikő
    Department of Organic Chemistry, University of Pannonia, Institute of Chemistry, Egyetem u. 10 (PO Box 158), H-8200 Veszprém, Hungary.
    Szabó, Péter
    Department of Analytical Chemistry, University of Pannonia, Institute of Chemistry, Egyetem u. 10 (PO Box 158), H-8200 Veszprém, Hungary.
    Juzsakova, Tatjána
    University of Pannonia, Institute of Environmental Engineering, Egyetem u. 10 (PO Box 158), H-8200 Veszprém, Hungary.
    Srankó, Dávid
    Department of Surface Chemistry and Catalysis, Hungarian Academy of Sciences, Centre for Energy Research, PO Box 49, H-1525, Budapest, 114 Hungary.
    Gömöry, Ágnes
    Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok körútja 2, H-1117 Budapest, Hungary.
    Kollár, Lázslo
    Department of Inorganic Chemistry and MTA-PTE Research Group for Selective Chemical Syntheses, University of Pécs, Ifjúság u. 6 (PO Box 266), H-7624 Pécs, Hungary.
    Skoda-Földes, Rita
    Department of Organic Chemistry, University of Pannonia, Institute of Chemistry, Egyetem u. 10 (PO Box 158), H-8200 Veszprém, Hungary.
    Heterogeneous azide–alkyne cycloaddition in the presence of a copper catalyst supported on an ionic liquid polymer/silica hybrid material2018In: Applied organometallic chemistry, ISSN 0268-2605, E-ISSN 1099-0739, Vol. 32, no 6, article id e4343Article in journal (Refereed)
  • 5.
    Gergely, Andras
    et al.
    Department of Physical Chemistry, Institute of Chemistry, University of Pannonia, Egyetem u. 10., Veszprém, 8200, Hungary.
    Szabó, Péter
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, Egyetem u. 10., Veszprém, 8200, Hungary.
    Krojer, Antal
    Department of Inspection and Maintenance, Mol Nyrt., Olajmunkás u. 2., Százhalombatta, 2443, Hungary.
    Nagy, Bence
    Refining Research and Innovation, Mol Nyrt., Olajmunkás u. 2., Százhalombatta, 2443, Hungary.
    Kristof, Tamas
    Department of Physical Chemistry, Institute of Chemistry, University of Pannonia, Egyetem u. 10., Veszprém, 8200, Hungary.
    Hydrogen Sulfide Corrosion of Carbon and Stainless Steel Alloys in Mixtures of Renewable Fuel Sources under Co-Processing Conditions2018In: Modern Applied Science, ISSN 1913-1844, E-ISSN 1913-1852, Vol. 12, no 4, p. 227-255Article in journal (Refereed)
  • 6.
    Gergely, András
    et al.
    Department of Physical Chemistry, Institute of Chemistry, University of Pannonia, Egyetem u. 10, Veszprém, 8200, Hungary.
    Locskai, Roland
    Department of Physical Chemistry, Institute of Chemistry, University of Pannonia, Egyetem u. 10, Veszprém, 8200, Hungary.
    Szabó, Peter
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, Egyetem u. 10, Veszprém, 8200, Hungary.
    Krójer, Antal
    Department of Inspection and Maintenance, MOL Co., Olajmunkás u. 2, Százhalombatta, 2443, Hungary.
    Kristóf, Tamás
    Department of Physical Chemistry, Institute of Chemistry, University of Pannonia, Egyetem u. 10, Veszprém, 8200, Hungary.
    Hydrogen Sulphide Corrosion of Carbon and Stainless Steel Alloys Immersed in Mixtures of Renewable Fuel Sources and Tested Under Co-processing Conditions2016In: Hungarian Journal of Industry and Chemistry, ISSN 2450-5102, Vol. 44, no 1, p. 55-70Article in journal (Refereed)
    Abstract [en]

    In accordance with modern regulations and directives, the use of renewable biomass materials as precursors for the production of fuels for transportation purposes is to be strictly followed. Even though, there are problems related to processing, storage and handling in wide range of subsequent uses, since there must be a limit to the ratio of biofuels mixed with mineral raw materials. As a key factor with regards to these biomass sources pose a great risk of causing multiple forms of corrosion both to metallic and non-metallic structural materials. To assess the degree of corrosion risk to a variety of engineering alloys like low-carbon and stainless steels widely used as structural metals, this work is dedicated to investigating corrosion rates of economically reasonable engineering steel alloys in mixtures of raw gas oil and renewable biomass fuel sources under typical co-processing conditions. To model a desulphurising refining process, corrosion tests were carried out with raw mineral gasoline and its mixture with used cooking oil and animal waste lard in relative quantities of 10% (g/g). Co-processing was simulated by batch-reactor laboratory experiments. Experiments were performed at temperatures between 200 and 300ºC and a pressure in the gas phase of 90 bar containing 2% (m3/m3) hydrogen sulphide. The time span of individual tests were varied between 1 and 21 days so that we can conclude about changes in the reaction rates against time exposure of and extrapolate for longer periods of exposure. Initial and integral corrosion rates were defined by a weight loss method on standard size of coupons of all sorts of steel alloys. Corrosion rates of carbon steels indicated a linear increase with temperature and little variation with composition of the biomass fuel sources. Apparent activation energies over the first 24-hour period remained moderate, varying between 35.5 and 50.3 kJ mol−1. Scales developed on carbon steels at higher temperatures were less susceptible to spall and detach. Nonetheless, moderate deceleration of corrosion rates as a function of time are due to the less coherent, frequently spalling and low compactness, higher porosity of the scales evolved at lower and higher temperatures, respectively. On the surface of high alloy steels, sulphide scales of an enhanced barrier nature formed during the induction periods and the layer formation mechanism was found to be assisted by the increasing temperature as initial reaction rates considerably decreased over time. Nevertheless, corrosion-related sulphide conversion of metals and mass loss of the high alloys are strongly affected by the composition of the biomass fuel sources especially animal waste lard. Thermal activation in the first 24 hours decreased from 68.9 to 35.2 kJ mol−1. A greater degree of failure to develop protective sulphide scales was experienced by changing to composition of the biomass fuel sources than the impact of thermal activation between a narrow temperature range at around 100ºC. In accordance with the literature, high free fatty acid contents lead to high corrosion rates accounted for direct corrosion of high alloy steels and assisted solubilisation of corrosion products. In addition, the pronounced acceleration of sulphide corrosion is connected to the diminishing inhibition effect of the sulphide scales

  • 7.
    Góger, Szabolcs
    et al.
    Department of General and Inorganic Chemistry, University of Pannonia. Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences.
    Szabo, Peter
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Czakó, Gábor
    Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged.
    Lendvay, György
    Department of General and Inorganic Chemistry, University of Pannonia. Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Hungary.
    Flame Inhibition Chemistry: Rate Coefficients of the Reactions of HBr with CH3 and OH Radicals at High Temperatures Determined by Quasiclassical Trajectory Calculations2018In: Energy & Fuels, ISSN 0887-0624, E-ISSN 1520-5029, Vol. 32, no 10, p. 10100-10105Article in journal (Refereed)
    Abstract [en]

    Reactions of HBr with radicals are involved in atmospheric chemistry and in the mechanism of operation of bromine-containing flame retardants. The rate coefficients for two such reactions, HBr + OH and HBr + CH3, are available from earlier experiments at near or below room temperature, relevant for atmospheric chemistry, and in this domain, the activation energy for both has been found to be negative. However, no experimental data are available at combustion temperatures. In this work, to provide reliable data needed for modeling the action of brominated flame suppressants, we used the quasiclassical trajectory (QCT) method in combination with high-level ab initio potential energy surfaces to evaluate the rate coefficients of the two title reactions at combustion temperatures. The QCT calculations have been validated by reproducing the experimental rate coefficients at room temperature. At temperatures between 600 and 3200 K, the QCT rate coefficients display positive activation energies. We recommend the following extended Arrhenius expressions to describe the temperature dependence of the thermal rate coefficients: k6 = (9.86 ± 2.38) × 10–16T(1.23±0.03) exp[(5.93 ± 0.33) kJ mol–1/RT] cm3 molecule–1 s–1 for the HBr + OH → H2O + Br reaction, and k–2 = (4.06 ± 2.72) × 10–18T(1.83±0.08) exp[(7.53 ± 0.18) kJ mol–1/RT] cm3 molecule–1 s–1 for the HBr + CH3 → CH4 + Br reaction. The latter is in very good agreement with the formula proposed by Burgess et al. [Burgess, D. R., Jr.; Babushok, V. I.; Linteris, G. T.; Manion, J. A. A Chemical Kinetic Mechanism for 2-Bromo-3,3,3-trifluoropropene (2-BTP) Flame Inhibition. Int. J. Chem. Kinet. 2015, 47, 533−619, DOI: 10.1002/kin.20923]. The conventional transition state theory has been tested against the rate data obtained by the QCT method and was found to overestimate not only the rate coefficients but also the activation energies

  • 8.
    Hegedűs, Péter
    et al.
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, P.O. Box 158, 8201 Veszprém, Hungary.
    Szabó-Bárdos, Erzsébet
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, P.O. Box 158, 8201 Veszprém, Hungary.
    Horváth, Ottó
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, P.O. Box 158, 8201 Veszprém, Hungary.
    Szabó, Péter
    Department of Analytical Chemistry, Institute of Chemistry, University of Pannonia, P.O. Box 158, 8201 Veszprém, Hungary.
    Horváth, Krisztián
    Department of Analytical Chemistry, Institute of Chemistry, University of Pannonia, P.O. Box 158, 8201 Veszprém, Hungary.
    Investigation of a TiO2 photocatalyst immobilized with poly(vinyl alcohol)2017In: Catalysis Today, ISSN 0920-5861, E-ISSN 1873-4308, Vol. 284, p. 179-186Article in journal (Refereed)
  • 9.
    Papp, Mate
    et al.
    University of Pannonia, Institute of Chemistry, Department of Organic Chemistry, Hungary.
    Szabó, Péter
    University of Pannonia, Institute of Chemistry, Department of Analytical Chemistry, Hungary.
    Sranko, David
    Hungarian Academy of Sciences, Centre for Energy Research, Department of Surface Chemistry and Catalysis, Hungary.
    Skoda-Földes, R.
    University of Pannonia, Institute of Chemistry, Department of Organic Chemistry, Hungary.
    Solvent-free aminocarbonylation of iodobenzene in the presence of SILP-palladium catalysts2016In: RSC Advances, E-ISSN 2046-2069, Vol. 6, no 51, p. 45349-45356Article in journal (Refereed)
    Abstract [en]

    Heterogeneous palladium catalysts were prepared by the immobilisation of palladium on supported ionic liquid phases (SILP) obtained by physisorption or grafting. They were characterised by different techniques such as 13C CP MAS NMR, 31P CP MAS NMR, FT-IR, XPS and ICP. The catalysts were used efficiently under solvent-free conditions. They led to the formation of amide products with good to excellent selectivity. Recyclability at 5–10 bar CO pressure has also been demonstrated. The same reusable catalysts were proved to lead to the selective formation of double carbonylation products under higher pressure in DMF.

  • 10.
    Papp, Máte
    et al.
    University of Pannonia, Institute of Chemistry, Department of Organic Chemistry, Veszprém, Hungary.
    Szabó, Péter
    University of Pannonia, Department of Analytical Chemistry, Hungary.
    Srankó, Dávid
    Hungarian Academy of Sciences, Centre for Energy Research, Department of Surface Chemistry and Catalysis, Budapest, Hungary .
    Sáfrán, György
    Hungarian Academy of Sciences, Research Institute for Technical Physics and Materials Science, Budapest, Hungary.
    Kollár, L.
    University of Pécs, Department of Inorganic Chemistry, MTA-PTE Research Group for Selective Chemical Syntheses, Pécs, Hungary.
    Skoda-Földes, R.
    University of Pannonia, Institute of Chemistry, Department of Organic Chemistry, Veszprém, Hungary.
    Mono- and double carbonylation of aryl iodides with amine nucleophiles in the presence of recyclable palladium catalysts immobilised on a supported dicationic ionic liquid phase2017In: RSC Advances, E-ISSN 2046-2069, Vol. 7, no 70, p. 44587-44597Article in journal (Refereed)
    Abstract [en]

    Silica modified with organic dicationic moieties proved to be an excellent support for palladium catalysts used in the aminocarbonylation of aryl iodides. By an appropriate choice of the reaction conditions, the same catalyst could be used for selective mono- or double carbonylations leading to amide and α-ketoamide products, respectively. The best catalyst could be recycled for at least 10 consecutive runs with a loss of palladium below the detection limit. By the application of the new support, efficient catalyst recycling could be achieved under mild reaction conditions (under low pressure and in a short reaction time). Palladium-leaching data support a mechanism with dissolution—re-precipitation of the active palladium species.

  • 11.
    Szabo, Peter
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Gustafsson, Magnus
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    A surface-hopping method for semiclassical calculations of cross sectionsfor radiative association with electronic transitions2017In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, article id 094308Article in journal (Refereed)
    Abstract [en]

    A semiclassical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions. It can be proven that this method is an extension of the established semiclassical formula used in the characterization of diatomic molecule-formation. Our method is tested for diatomic molecules. It gives the same cross sections as the former semiclassical formula but, contrary to the former method, it allows us to follow the fate of the trajectories after the emission of a photon. This means that we can characterize the rovibrational states of the stabilized molecules. Using semiclassical quantization, we can obtain quantum state-resolved cross sections or emission spectra for the radiative association process. The calculated semiclassical state-resolved spectra show general agreement with the result of quantum mechanical perturbation theory. Furthermore, our surface-hopping model is not only applicable for the description of radiative association but it can be used for semiclassical characterization of any molecular process where spontaneous emission occurs

  • 12.
    Szabo, Peter
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Gustafsson, Magnus
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Formation of the NH molecule and its isotopologues through radiative association2019In: Monthly notices of the Royal Astronomical Society, ISSN 0035-8711, E-ISSN 1365-2966, Vol. 483, no 3, p. 3574-3578Article in journal (Refereed)
    Abstract [en]

    The rate coefficients and the cross-sections for the formation of imidogen (NH) molecule (and its isotopologues: 15NH and ND) through radiative association are determined by employing quantum mechanical perturbation theory, classical Larmor formula, and Breit–Wigner theory. We suggest the radiative association process as possible route for NH production in diffuse interstellar clouds.

  • 13.
    Szabo, Peter
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium; Royal Belgian Institute for Space Aeronomy (BIRA-IASB), Avenue Circulaire 3, 1180 Brussels, Belgium.
    Gustafsson, Magnus
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions2023In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 159, no 14, article id 144112Article in journal (Refereed)
    Abstract [en]

    We have developed the polyatomic extension of the established [M. Gustafsson, J. Chem. Phys. 138, 074308 (2013)] classical theory of radiative association in the absence of electronic transitions. The cross section and the emission spectrum of the process is calculated by a quasiclassical trajectory method combined with the classical Larmor formula which can provide the radiated power in collisions. We have also proposed a Monte Carlo scheme for efficient computation of ro-vibrationally quantum state resolved cross sections for radiative association. Besides the method development, the global potential energy and dipole surfaces for H + CN collisions have been calculated and fitted to test our polyatomic semiclassical method.

  • 14.
    Szabo, Peter
    et al.
    Department of Physics and Materials Science, University of Luxembourg, Luxembourg, Luxembourg.
    Góger, Szabolcs
    Research Ctr. for Natural Sciences, Institute of Materials and Environmental Chemistry, Hungarian Academy of Sciences, Budapest, Hungary.
    Gustafsson, Magnus
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Formation of the BeH+ and BeD+ Molecules in Be+ + H/D Collisions Through Radiative Association2021In: Frontiers in Astronomy and Space Sciences, E-ISSN 2296-987X, Vol. 8, article id 704953Article in journal (Refereed)
    Abstract [en]

    Cross sections and rate coefficients for the formation of BeH+ and BeD+ molecules in Be+ + H/D collisions through radiative association are calculated using quantum mechanical perturbation theory and Breit-Wigner theory. The local thermodynamic equilibrium limit of the molecule formation is also studied, since the process is also relevant in environments with high-density and/or strong radiation fields. The obtained rate coefficients may facilitate the kinetic modelling of BeH+/BeD+ production in astrochemical environments as well as the corrosion chemistry of thermonuclear fusion reactors.

  • 15.
    Szabo, Peter
    et al.
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, P.O.B. 158, Veszprém, H-8201, Hungary.
    Lendvay, György
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, P.O.B. 158, Veszprém, H-8201, Hungary; Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar Tudósok krt. 2., Budapest, H-1117, Hungary.
    Dynamics of Complex-Forming Bimolecular Reactions: A Comparative Theoretical Study of the Reactions of H Atoms with O2(3ςg-) and O2(1δg)2015In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 119, no 50, p. 12485-12497Article in journal (Refereed)
  • 16.
    Szabó, Péter
    et al.
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, H-8201 Veszprém, P.O.B. 158, Hungary.
    Lendvay, Gyorgy
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, H-8201 Veszprém, P.O.B. 158, Hungary; Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O.B. 17, Hungary.
    Horvath, Attila
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, H-8201 Veszprém, P.O.B. 158, Hungary.
    Kovacs, Margit
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, H-8201 Veszprém, P.O.B. 158, Hungary.
    The effect of the position of methyl substituents on photophysical and photochemical properties of [Ru(x,x′-dmb)(CN)4]2- complexes: Experimental confirmation of the theoretical predictions2011In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 13, no 35, p. 16033-16045Article in journal (Refereed)
  • 17.
    Szabó, Péter
    et al.
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, P.O.B. 158, Veszprém, H-8201, Hungary.
    Lendvay, György
    Department of General and Inorganic Chemistry, Institute of Chemistry, University of Pannonia, P.O.B. 158, Veszprém, H-8201, Hungary; Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar Tudósok krt. 2., Budapest, H-1117, Hungary.
    A Quasiclassical Trajectory Study of the Reaction of H Atoms with O2(1Δg)2015In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 119, no 28, p. 7180-7189Article in journal (Refereed)
  • 18.
    Szabó, Péter
    et al.
    Department of Analytical Chemistry, University of Pannonia, H-8200 Veszprém, Egyetem 10, Hungary.
    Zsirka, Balázs
    Institute of Environmental Engineering, University of Pannonia, H-8200 Veszprém, Egyetem 10, Hungary.
    Fertig, Dávid
    Department of Analytical Chemistry, University of Pannonia, H-8200 Veszprém, Egyetem 10, Hungary.
    Horváth, Erzsébet
    Institute of Environmental Engineering, University of Pannonia, H-8200 Veszprém, Egyetem 10, Hungary.
    Csizmadia, Tamás
    Department of Anatomy, Cell and Developmental Biology, Eötvös Loránd University, H-1117 Budapest, Pázmány Péter sétány 1/c, Hungary.
    Kristóf, János
    Department of Analytical Chemistry, University of Pannonia, H-8200 Veszprém, Egyetem 10, Hungary.
    Delaminated kaolinites as potential photocatalysts: Tracking degradation of Na-benzenesulfonate test compound adsorbed on the dry surface of kaolinite nanostructures2017In: Catalysis Today, ISSN 0920-5861, E-ISSN 1873-4308, Vol. 287, no Supplement C, p. 37-44Article in journal (Refereed)
  • 19.
    Urbán, Béla
    et al.
    University of Pannonia, Institute of Chemistry, Department of Organic Chemistry, Egyetem u. 10. (P.O. Box 158), H-8200 Veszprém, Hungary.
    Szabó, Péter
    University of Pannonia, Institute of Chemistry, Department of Analytical Chemistry, Egyetem u. 10. (P.O. Box 158), H-8200 Veszprém, Hungary.
    Srankó, Dávid
    Hungarian Academy of Sciences, Centre for Energy Research, Department of Surface Chemistry and Catalysis, H-1525 Budapest 114., P.O. Box 49, Hungary.
    Sáfrán, György
    Hungarian Academy of Sciences, Research Institute for Technical Physics and Materials Science, H-1525 Budapest, P.O. Box 49., Hungary.
    Kollár, László
    University of Pécs, Department of Inorganic Chemistry and MTA-PTE Research Group for Selective Chemical Syntheses, Ifjúság u. 6. (P.O. Box 266), H-7624 Pécs, Hungary.
    Skoda-Földes, Rita
    University of Pannonia, Institute of Chemistry, Department of Organic Chemistry, Egyetem u. 10. (P.O. Box 158), H-8200 Veszprém, Hungary.
    Double carbonylation of iodoarenes in the presence of reusable palladium catalysts immobilised on supported phosphonium ionic liquid phases2018In: Molecular Catalysis, ISSN 2468-8231, Vol. 445, p. 195-205Article in journal (Refereed)
  • 20.
    Zsirka, Balázs
    et al.
    University of Pannonia, Institute of Environmental Engineering, Hungary.
    Horváth, Erzsébet
    University of Pannonia, Institute of Environmental Engineering, Hungary.
    Szabó, Péter
    University of Pannonia, Department of Analytical Chemistry, Hungary.
    Juzsakova, Tatjána
    University of Pannonia, Institute of Environmental Engineering, Hungary.
    Szilágyi, Róbert K.
    Department of Chemistry and Biochemistry, Montana State University, USA.
    Fertig, Dávid
    University of Pannonia, Department of Analytical Chemistry, Hungary.
    Makó, Éva
    University of Pannonia, Institute of Materials Engineering, Hungary.
    Varga, Tamás
    University of Szeged, Department of Applied and Environmental Chemistry, Hungary.
    Kónya, Zoltán
    University of Szeged, Department of Applied and Environmental Chemistry, Hungary; MTA-SZTE Reaction Kinetics and Surface Chemistry Research Group, Hungary .
    Kukovecz, Ákos
    University of Szeged, Department of Applied and Environmental Chemistry, Hungary; MTA-SZTE “Lendület” Porous Nanocomposites Research Group, Hungary.
    Kristóf, János
    University of Pannonia, Department of Analytical Chemistry, Hungary.
    Thin-walled nanoscrolls by multi-step intercalation from tubular halloysite-10 Å and its rearrangement upon peroxide treatment2017In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 399, p. 245-254Article in journal (Refereed)
1 - 20 of 20
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf