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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Pi and Delta gerade (dPg and dDg) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Cycling performances of the V2O5 nanorods as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the next one hundred galvanostatic charge/discharge curves of the V2O5 nanorods obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with C/5 and 2C current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here 1C is 294 mAh g-1. The...
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Cycling performances of the V2O5 nanocrystals as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the next one hundred galvanostatic charge/discharge curves of the V2O5 nanocrystals obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with C/5 and 2C current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here 1C is 294 mAh g-1. ...
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Cycling performances of the V2O5 nanostructures as cathode material in Na-ion batteries
Open Research DataThe DataSet contains the next one hundred galvanostatic charge/discharge curves of the V2O5 nanostructures with different morphology obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with C/5 current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here...
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Cyclic voltammetry curves of the V2O5 nanorods (Na-ion batteries)
Open Research DataThe DataSet contains the next thirty cycles voltammetry curves for the V2O5 nanorods obtained by the sol-gel method. The cyclic voltammetry was measured using the AUTOLAB 302N potentiostat-galvanostat. The measurements were carried out in a voltage range of 2 V to 4 V vs. Na/Na+ at a scan rate of 1 mV/s. As an electrolyte 1M NaPF6 was applied.
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Cyclic voltammetry curves of the V2O5 nanorods (Li-ion batteries)
Open Research DataThe DataSet contains the next thirty cycles voltammetry curves for the V2O5 nanocrystals obtained by the sol-gel method. The cyclic voltammetry was measured using the AUTOLAB 302N potentiostat-galvanostat. The measurements were carried out in a voltage range of 2 V to 4 V vs. Li/Li+ at a scan rate of 1 mV/s. The results show that in the subsequent cycles,...
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Cyclic voltammetry curves of the V2O5 nanocrystals (Na-ion batteries)
Open Research DataThe DataSet contains the next thirty cycles voltammetry curves for the V2O5 nanocrystals obtained by the sol-gel method. The cyclic voltammetry was measured using the AUTOLAB 302N potentiostat-galvanostat. The measurements were carried out in a voltage range of 2 V to 4 V vs. Na/Na+ at a scan rate of 1 mV/s. As an electrolyte 1M NaPF6 was applied.
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Cyclic voltammetry curves of the V2O5 nanocrystals (Li-ion batteries)
Open Research DataThe DataSet contains the next thirty cycles voltammetry curves for the V2O5 nanocrystals obtained by the sol-gel method. The cyclic voltammetry was measured using the AUTOLAB 302N potentiostat-galvanostat. The measurements were carried out in a voltage range of 2 V to 4 V vs. Li/Li+ at a scan rate of 1 mV/s. The results show that in the subsequent cycles,...
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SEM micrographs of V2O5 nanorods as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the scanning electron microscopy (SEM) micrographs of V2O5 nanorods as cathode materials before and after the galvanostatic charge/discharge curves.
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Rate performance of the V2O5 nanocrystals as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the galvanostatic charge/discharge curves of the V2O5 nanocrystals obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with different current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here 1C is 294 mAh g-1.
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SEM micrographs of V2O5 nanocrystals as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the scanning electron microscopy (SEM) micrographs of V2O5 nanocrystals as cathode materials before and after the galvanostatic charge/discharge curves.
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Rate performance of the V2O5 nanorods as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the galvanostatic charge/discharge curves of the V2O5 nanorods obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with different current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here 1C is 294 mAh g-1.
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Rate performance of (NH4)2V10O25·8H2O as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the galvanostatic charge/discharge curves of the ammonium vanadate nanostructures obtained by the hydrothermal method under an initial pressure of 50 bar ((NH4)2V10O25·8H2O). The battery tests of the samples were performed using the ATLAS 0961 MBI multichannel battery testing system with different current densities in the voltage...
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Rate performance of mixture (NH4)2V6O16 and (NH4)2V10O25·8H2O as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the galvanostatic charge/discharge curves of the ammonium vanadate nanostructures obtained by the hydrothermal method without initial pressure (mixture (NH4)2V6O16 and (NH4)2V10O25·8H2O). The battery tests of the samples were performed using the ATLAS 0961 MBI multichannel battery testing system with different current densities...
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ThreSpect a program for the determination of the Appearance Energies
Open Research DataDataset presents the “ThreSpect” computer program dedicated to simulating threshold energies of neutral and ionized products generated in the collisions of photons or charged particles with atoms and molecules.
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Data on hydrogen migration in cation-induced dissociation of furan molecules
Open Research DataThe data include furan luminescence spectra obtained in collisions with H3+ and C+ cations and theoretical spectra of OH and CH radicals published in [1].
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Raman data of based on BDD, Mn-BDD, Mn-BDD(AN) electrodes
Open Research DataRaman spectra of samples : ion implanted BDD (Mn-BDD) films; prepared by high dose (1015-1017 ions/cm2) Mn ion implantation and post-annealing treatment.
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Open Research DataThis data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
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Depth profile of the gold-silver bimetallic structures
Open Research DataSilver and gold bimetallic layers were deposited on a silicon substrate by magnetron sputtering method. Both, Au and Ag layers had 3 nm of thickness. That prepared nanostructures were measured by XPS method. To obtain a depth profile of chemical composition, an Argon ion (Ar+) gun was used for etching surface of sample. Each cycle of etching takes 30...
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Simulations of wave propagation and attenuation in fields of colliding ice floes
Open Research DataThis dataset contains results of numerical smulations of sea ice-wave interactions, corresponding to laboratory experiments conducted at the Large Ice Model Basin (LIMB) at the Hamburg Ship Model Basin (HSVA) as part of the LS-WICE ("Loads on Structure and Waves in Ice"; https://zenodo.org/record/1067170#.XrLt_dhpxhE) project. THe simulations were conducted...
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Depth profile of the chemical composition of the Au-Ag multilayers
Open Research DataSilver and gold multilayers were deposited on a silicon substrate by magnetron sputtering method. Both type, Au and Ag thin films had 2 nm of thickness. Totally structure had thickness of 6 nm (Au-Ag-Au). That prepared multilayers were measured by XPS method. To obtain a depth profile of chemical composition, an Argon ion (Ar+) gun was used for etching...
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Depth XPS profile of Fe-S layers on a titanium substrate
Open Research DataDepth XPS profile of Fe-S layers on a titanium substrate was measured. Material was etched by Argon ion gun and measured by XPS method. For each sample, three times per 10 minutes each was sputtered.
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Molecular geometry of hexachlorobenzene
Open Research DataPresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Depth XPS profile of vanadium pentoxide
Open Research DataVanadium pentoxide sample was manufactured by sol-gel method and deposited on a substrate by spin coating technique. To determine depth profile of chemical composition of thin film, etching by Argon ion gun was used. Thin film was etched three times. Chemical composition was measured by XPS method.
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The luminescence study of SrAl11.88−xGaxO19:0.12Cr3+ coumpounds.
Open Research DataPortable near-infrared (NIR) light sources are in high demand for applications in spectroscopy, night vision, bioimaging, and many others. Typical phosphor designs feature isolated Cr3+ ion centers, and it is challenging to design broadband NIR phosphors based on Cr3+–Cr3+ pairs. Here, we explore the solid-solution series SrAl11.88–xGaxO19:0.12Cr3+...
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Valorisation of bioplastics synthesised by liquefaction of celluloseusing hetero- and homogeneous catalysts
Open Research DataThe purpose of the present study was to test the effectiveness of a heterogeneous catalyst such as Nafion ion-exchange resin on the cellulose liquefaction process. The results obtained were compared with the bio-polyols obtained in a conventional way, using a homogeneous catalyst (sulfuric acid (VI)). Depending on the catalyst used and the temperature...
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Results of the effect of mixtures of ketoprofen with three cations on the germination of Sorghum bicolor (sorghum) seeds
Open Research DataThe research data includes an attempt to verify whether the addition of cations (sodium, ammonium and potassium) at levels found in the environment would affect the toxicity of pharmaceuticals to Sorghum Bicolor grain. Ion concentrations were selected based on studies of water samples collected in water bodies receiving wastewater from wastewater treatment...
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Results of the effect of mixtures of ketoprofen with three anions on the germination of Sorghum bicolor (sorghum) seeds
Open Research DataThe research data includes an attempt to verify whether the addition of anions (bromide, chloride and fluoride) at levels found in the environment would affect the toxicity of pharmaceuticals to Sorghum Bicolor grain. Ion concentrations were selected based on studies of water samples collected in water bodies receiving wastewater from wastewater treatment...
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The chemical and mechanical pressure influence on chromium luminescence
Open Research DataIn this study, we aim to compare the changes in the luminescence properties of Ga2O3:Cr3+ modified by Al or Sc ion substitution (chemical pressure) and hydrostatic pressure. We find the same behavior for Ga2–xAlxO3:Cr3+ and different behavior for Ga2–xScxO3:Cr3+ in terms of the optical properties under chemical and mechanical pressure. We consider Al...
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Investigation of the uniformity of TeO2:Eu layer
Open Research DataTeO2 doped by Eu thin films manufactured by magnetron sputtering method were measured by XPS method. Te-Eu mosaic target with diameter of 50.8 mm was sputtered for about 45 min in argon-oxygen atmosphere what resulted in 300 nm film thickness deposition. The pressure in the deposition chamber was below 0.2 Pa and substrate was heated at 200 oC during...
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Raman spectroscopy analysis of poly(lactic acid)-carbon black composite treated by femtosecond laser
Open Research DataThe dataset contains the Raman spectroscopy measurements of commercially available carbon black-filled poly(lactic acid) 3D printed electrodes after femtosecond laser ablation. These results were utilized in the manuscript published in Electrochimica Acta: 10.1016/j.electacta.2022.140288
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Thermal behaviour of NH4VO3 microcasketoids
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate microcasketoids under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of NH4VO3 nanoflowers
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate nanoflowers under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of NH4VO3 elongated microcrystals
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate elongated microcrystals under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass...
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Thermal behaviour of commercial avaible NH4VO3
Open Research DataThe DataSet contains the results of the thermal behavior of the commercially available ammonium metavanadate (CAS 7803-55-6) under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also...
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Thermal behaviour of NH4VO3 microflowers
Open Research DataThe DataSet contains the results of the thermal behavior of the ammonium metavanadate microflowers under argon and nitrogen atmosphere. Thermogravimetric analysis (TG) was carried out under argon or nitrogen atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Thermal behaviour of ammonium vanadate nanocrystals
Open Research DataThe DataSet contains the thermal behavior of the ammonium vanadate nanostructures obtained by the hydrothermal method with different conditions. Thermogravimetric analysis (TG) was carried out under an argon atmosphere from 40C to 560C (with a heating rate of 10 C/min) using Netzsch STA 449 F1. The thermal behavior was also studied with mass spectrum...
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Chromium Cluster Luminescence: Advancing Near‐Infrared Light‐Emitting Diode Design for Next‐Generation Broadband Compact Light Sources
Open Research DataIn modern technology devices, an energy-saving miniature near-infrared (NIR) light source plays a critical role in non-destructive, non-invasive sensing applications and further advancement of technology. This dataset reports the broadband NIR luminescence of Cr3+ clusters for designing phosphor-converted NIR light-emitting diodes as an alternative...
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Depth profile of the composition of 8 nm Al2O3 thin film
Open Research Data8 nm layer of aluminum oxide (Al2O3) was deposited by ALD method on a s. Atomic layer deposition provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water. The deposition of the atomic layer was carried out at 200 °C. To investigate the profile of concenration of...
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Sigma gerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the ground state and three excited states of the symmetry singlet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry singlet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry triplet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Pi and Delta ungerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries triplet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...