Search results for: AB INITIO QUANTUM CHEMISTRY METHODS

• The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA

  Open Research Data

  open access

  • M. Krośnicki
  • M. Eggen

  In this dataset, the ab initio calculations of the electronic structure and the magnetic properties are discussed in the context of the experimental data for the Ho–EDTA complex. In the calculations different models of the cluster have been applied to examine the influence of various parts of the environment of the Ho(III)-EDTA complex on its properties....

• The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

  Open Research Data

  open access

  • M. Krośnicki

  The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...

• Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule

  Open Research Data

  open access

  • J. Kozicki
  • P. Jasik
  • T. Kilich
  • J. Sienkiewicz

  High accuracy ab initio potential energy curves (1tSigma+, 2sSigma+, 1tPi), electronic transition dipole moment function (1tSigma+ - 1tPi), and spin-orbit coupling (2sSigma+ - 1tPi) have been calculated for the NaRb molecule. The time-dependent excitation and dissociation processes in the polar alkali diatomic NaRb molecule and the quantum properties...

• The XRD diffraction patterns of La0.3Sr1.7Fe1.5Mo0.5O6 powder calcined at 1200oC in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of La0.3Sr1.7Fe1.5Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1200oC for 12 h in air.

• The XRD diffraction patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder calcined at 1100oC in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1100oC for 12 h in air.

• The XRD diffraction patterns of Sr1.9Fe1.5Mo0.5O6 powder calcined at 1100oC in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of Sr1.9Fe1.5Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1100oC for 12 h in air.

• The XRD diffraction patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder calcined at 1200oC in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1200oC for 12 h in air.

• The XRD diffraction patterns of Sr1.9Fe1.5Mo0.5O6 powder calcined at 1200oC in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of Sr1.9Fe1.5Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1200oC for 12 h in air.

• The XRD diffraction patterns of La0.3Sr2Al0.1FeMoO6 powder calcined at 1200oC in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of La0.3Sr2Al0.1FeMoO6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1200oC for 12 h in air.

• The XRD diffraction patterns of Sr2Al0.1Fe1.4Mo0.5O6 powder calcined at 1100oC in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of Sr2Al0.1Fe1.4Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1100oC for 12 h in air.

• The XRD diffraction patterns of La0.3Sr1.7Al0.1Fe1.5Mo0.5O6 powder calcined at 1100oC in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of La0.3Sr1.7Al0.1Fe1.5Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1100oC for 12 h in air.

• The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s powder calcined at 800oC in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 800oC for 12 h in air.

• The XRD diffraction patterns of LSCNT sintered at various temperatures

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: Exsolution

  The dataset includes XRD diffraction patterns of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at various temperatures under air atmosphere for 12 h. Samples were produced using aqueous soft chemistry methods (Pechini).

• The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1W0.9O3-s precursor calcined under air atmosphere

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1W0.9O3-s precursor gel prepared using wet chemistry methods, namely modified Pechini route. The powders were calcined at 550oC for 5 h in air.

• The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s precursor calcined under air atmosphere

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s precursor gel prepared using wet chemistry methods, namely modified Pechini route. The powders were calcined at 550oC for 5 h in air.

• The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1W0.45Mo0.45O3-s precursor calcined under air atmosphere

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1W0.45Mo0.45O3-s precursor gel prepared using wet chemistry methods, namely modified Pechini route. The powders were calcined at 550oC for 5 h in air.

• The XRD diffraction patterns of LSCNT of different A site nonstoichiometry

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: Exsolution

  The dataset includes XRD diffraction patterns of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s and La0.3Sr0.6Ce0.1Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h. Samples were produced using aqueous soft chemistry methods (Pechini).

• The XRD diffraction patterns of Ce(Gd,Pr)O2-s samples

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: DIR-SOFC

  The dataset includes XRD diffraction patterns of Ce0.8Gd0.2O2-s and Ce0.8Pr0.2O2-s sintered at 600oC under air atmosphere for 4 h. Samples were produced using aqueous soft chemistry methods (Pechini).

• The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s powder calcined at 800oC in H2

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  The dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 800oC for 12 h in H2. Pure perovskite phase was formed

• The SEM images of LSCNT reduced at 900 degrees C under H2

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: Exsolution

  The dataset includes SEM image of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h and reduced at 900oC under H2 for 10 h. Samples were produced using aqueous soft chemistry methods (Pechini).

• The SEM images of LSCNT reduced at 800 degrees C under H2

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: Exsolution

  The dataset includes SEM images of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h and reduced at  800oC under H2 for 10 h. Samples were produced using aqueous soft chemistry methods (Pechini).

• The SEM images of LSCNT reduced at 1000 degrees C under H2

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: Exsolution

  The dataset includes SEM images of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h and reduced at 1000oC under H2 for 10 h. Samples were produced using aqueous soft chemistry methods (Pechini).

• The SEM images of LSCNT sintered at 1200 degrees C in air

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: Exsolution

  The dataset includes SEM images of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h. Samples were produced using aqueous soft chemistry methods (Pechini). The grain structure can be seen on higher resolution image.

• The XRD diffraction patterns of Ce(Pr,Sm)O2-s samples

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: DIR-SOFC

  The dataset includes XRD diffraction patterns of Ce(Pr,Sm)O2-s samples of various stoichiometries of Pr and Sm dopants. Samples were produced using aqueous soft chemistry methods (microemulsion method). 

• The electrical properties mesurements of SOFC with Ce0.8Pr0.15Sm0.05O2-s layer

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: DIR-SOFC

  The dataset includes The electrical properties mesurements of SOFC with Ce0.8Pr0.15Sm0.05O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.

• The electrical properties mesurements of SOFC with Ce0.8Pr0.2O2-s layer

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: DIR-SOFC

  The dataset includes The electrical properties mesurements of SOFC with Ce0.8Pr0.2O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.

• The electrical properties mesurements of SOFC with Ce0.8Sm0.2O2-s layer

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: DIR-SOFC

  The dataset includes The electrical properties mesurements of SOFC with Ce0.8Sm0.2O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.

• The electrical properties mesurements of SOFC with Ce0.8Pr0.1Sm0.1O2-s layer

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: DIR-SOFC

  The dataset includes The electrical properties mesurements of SOFC with Ce0.8Pr0.1Sm0.1O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.

• The electrical properties mesurements of SOFC with Ce0.8Pr0.05Sm0.15O2-s layer

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: DIR-SOFC

  The dataset includes The electrical properties mesurements of SOFC with Ce0.8Pr0.05Sm0.15O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.

• Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms

  Open Research Data

  open access

  • P. Syty
  • M. Piłat
  • J. Sienkiewicz

  The dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...

• The XPS spectra of Ce0.8Ni0.2O2 prepared using microemulsion method

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn
  • A. Witkowska

  - series: DIR-SOFC

  The dataset includes XPS spectra of Ce0.8Ni0.2O2-s sintered under air atmosphere. Samples were produced using aqueous soft chemistry methods (microemulsion). The XPS spectra were collected for all species. 

• The XPS spectra of Ce0.8Cu0.2O2 prepared using microemulsion method

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn
  • A. Witkowska

  - series: DIR-SOFC

  The dataset includes XPS spectra of Ce0.8Cu0.2O2-s sintered under air atmosphere. Samples were produced using aqueous soft chemistry methods (microemulsion). The XPS spectra were collected for all species. 

• The XPS spectra of LSCNT sintered at 1200C

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: Exsolution

  The dataset includes XPS spectra of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at various temperatures under air atmosphere for 12 h. Samples were produced using aqueous soft chemistry methods (Pechini). The XPS spectra were collected for all species. 

• The XPS spectra of Al2O3/5%Cu prepared using wet impregnation method

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn
  • M. Łapiński

  - series: DIR-SOFC

  The dataset includes XPS spectra of Al2O3/5%Cu catalyst sintered under air atmosphere. Samples were produced using aqueous soft chemistry methods and incipient wettness impregnation using nitrate solution. The XPS spectra were collected for all species. 

• The XPS spectra of AlOOH/1%Cu prepared using wet impregnation method

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn
  • M. Łapiński

  - series: DIR-SOFC

  The dataset includes XPS spectra of AlOOH/1%Cu catalyst sintered under air atmosphere. Samples were produced using aqueous soft chemistry methods and incipient wettness impregnation using nitrate solution. The XPS spectra were collected for all species. 

• The XPS spectra of ZrO2/5%Cu prepared using wet impregnation method

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn
  • M. Łapiński

  - series: DIR-SOFC

  The dataset includes XPS spectra of ZrO2/5%Cu catalyst sintered under air atmosphere. Samples were produced using aqueous soft chemistry methods and incipient wettness impregnation using nitrate solution. The XPS spectra were collected for all species. 

• The XPS spectra of CeO2/5%Cu prepared using wet impregnation method

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn
  • M. Łapiński

  - series: DIR-SOFC

  The dataset includes XPS spectra of CeO2/5%Cu catalyst sintered under air atmosphere. Samples were produced using aqueous soft chemistry methods and incipient wettness impregnation using nitrate solution. The XPS spectra were collected for all species. 

• The XPS spectra of SrTiO3/5%Cu prepared using wet impregnation method

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn
  • M. Łapiński

  - series: DIR-SOFC

  The dataset includes XPS spectra of SrTiO3/5%Cu catalyst sintered under air atmosphere. Samples were produced using aqueous soft chemistry methods and incipient wettness impregnation using nitrate solution. The XPS spectra were collected for all species. 

• The XPS spectra of AlOOH/5%Cu prepared using wet impregnation method

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn
  • M. Łapiński

  - series: DIR-SOFC

  The dataset includes XPS spectra of AlOOH/5%Cu catalyst sintered under air atmosphere. Samples were produced using aqueous soft chemistry methods and incipient wettness impregnation using nitrate solution. The XPS spectra were collected for all species. 

• Spin-Orbit Coupling Matrix Elements in the KRb Molecule

  Open Research Data

  open access

  • P. Jasik
  • D. Kędziera
  • J. Sienkiewicz

  The allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...

• The electrical properties mesurements of DIR-SOFC with Ce0.8Fe0.2O2-s functional layer

  Open Research Data

  open access

  • B. Bochentyn
  • P. Błaszczak

  - series: DIR-SOFC

  The dataset includes the electrical properties mesurements of SOFC with Ce0.8Fe0.1O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding at 750oC. The layers were sintered at 1100oC. 

• The electrical properties mesurements of DIR-SOFC with Ce0.8Co0.2O2-s functional layer

  Open Research Data

  open access

  • B. Bochentyn
  • P. Błaszczak

  - series: DIR-SOFC

  The dataset includes the electrical properties mesurements of SOFC with Ce0.8Co0.1O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding at 750oC. The layers were sintered at 1100oC. 

• The electrical properties mesurements of DIR-SOFC with Ce0.8Mn0.2O2-s functional layer

  Open Research Data

  open access

  • B. Bochentyn
  • P. Błaszczak

  - series: DIR-SOFC

  The dataset includes the electrical properties mesurements of SOFC with Ce0.8Mn0.1O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding at 750oC. The layers were sintered at 1100oC. 

• The electrical properties mesurements of DIR-SOFC with Ce0.8Ni0.2O2-s functional layer

  Open Research Data

  open access

  • B. Bochentyn
  • P. Błaszczak

  - series: DIR-SOFC

  The dataset includes the electrical properties mesurements of SOFC with Ce0.8Ni0.1O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding at 750oC. The layers were sintered at 1100oC. 

• The electrical properties mesurements of DIR-SOFC with CeO2-s functional layer

  Open Research Data

  open access

  • B. Bochentyn
  • P. Błaszczak

  - series: DIR-SOFC

  The dataset includes the electrical properties mesurements of SOFC with CeO2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding at 750oC. The layers were sintered at 1100oC. 

• The electrical properties mesurements of DIR-SOFC with Ce0.8Cu0.2O2-s functional layer

  Open Research Data

  open access

  • B. Bochentyn
  • P. Błaszczak

  - series: DIR-SOFC

  The dataset includes the electrical properties mesurements of SOFC with Ce0.8Cu0.1O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding at 750oC. The layers were sintered at 1100oC. 

• Autocorrelation function for the chosen effective potential of the diatomic silver anion

  Open Research Data

  open access

  • P. Jasik
  • J. Franz
  • D. Kędziera
  • T. Kilich
  • J. Kozicki
  • J. Sienkiewicz

  - series: Spontaneous electron emission versus dissociation in internally hot silver dimer anions

  The process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...

• The changes of outlet gases concentrations from SOFC with Ce(Pr,Sm)O2-s layers

  Open Research Data

  open access

  • P. Błaszczak
  • B. Bochentyn

  - series: DIR-SOFC

  The dataset includes The changes of outlet gases concentrations from SOFC with Ce(Pr,Sm)O2-s layers. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.

• The electrical properties mesurements of SOFC with Ce0.9Cu0.1O2-s functional layer

  Open Research Data

  open access

  • B. Bochentyn
  • P. Błaszczak

  The dataset includes the electrical properties mesurements of SOFC with Ce0.9Cu0.1O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding at 750oC. The layers were sintered at 1100oC. 

• The electrical properties mesurements of SOFC with Ce0.9Co0.1O2-s functional layer

  Open Research Data

  open access

  • B. Bochentyn
  • P. Błaszczak

  The dataset includes the electrical properties mesurements of SOFC with Ce0.9Co0.1O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding at 750oC. The layers were sintered at 1100oC.