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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Dane BadawczeThe 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...
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A New Adaptive Method for the Extraction of Steel Design Structures from an Integrated Point Cloud
Dane BadawczeA new automatic and adaptive algorithm for edge extraction from a random point cloud was developed and presented herein. The proposed algorithm was tested using real measurement data. The developed algorithm is able to realistically reduce the amount of redundant data and correctly extract stable edges representing the geometric structures of a studied...
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Analytical data on molecular umbrella: cispentacin and molecular umbrella: fluorescent probe conjugates
Dane BadawczeAnalytical data (NMR, MS, FTIR) for nine conjugates of molecular umbrella with cispentacin, Lys(Mca) or Nap-NH2. The conjugates have been rationally designed as potential antifungal agents. 1H NMR and 13C NMR spectra were obtained at 500 MHz Varian Unity Plus spectrometer and the deuterated solvents were used as internal locks. High-resolution mass...
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Green strength (buildability performance) of concretes containing magnetite aggregate (M0-M100) mixes
Dane BadawczeRaw data for determination of buildability (green strength) properties of concrete mixes determined by squeezing test using QuantumX MX840B with CATMAN-EASY software, determined after 15, 30, 45 and 60 minutes. Values present force and two displacement measurements by LVDT.Additionally, an Origin (*.opju) file with processed data presenting stress-strain...
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Rain Gardens LC_MS/MS analysis dataset
Dane BadawczeThis dataset contains the results of samples analysis (target analysis with certified reference materials) using ultra-high performance liquid chromatography tandem mass spectrometry (UHPLC-MS/MS, Shimadzu, Japan).
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Preparation to ball on disk test Initial contact stress evaluation
Dane BadawczeEvaluation of initial contact stress in tests on wear of Al6061 alloy in ball on disk tribological testing. Research on the reinforcing effect of aluminium alloy injection reinforcement with TiN and WC powders in laser remelted surface layer.
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Analytical and reliability data from the real-time simulator biogas plant
Dane BadawczeThe dataset represents the results of biogas plant simulation. The described plant is an agricultural biogas system, which can produce electrical energy with power estimated up to 1070 kW and heat energy that can reach 1200 kW simultaneously.
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Organochlorine pesticides and polichlorinated biphenyls concentrations in fresh snowfall or top layer of snow from Hornsund region, Svalbard, in the spring 2019
Dane BadawczeThe dataset contains concentration of organochlorine persistent organic pollutants in snow samples collected from top layer of snow, which corresponded to fresh snowfall in most cases (except DS location, where these are 20 cm top layer sampled weekly). All snow samples have been collected within one month during spring 2019, in the vicinity of the...
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The XPS studies revealing the surface chemistry of Cu-Sn-TiO2 nanocomposite coatings
Dane BadawczeThe dataset contains the X-Ray Photoelectron Spectroscopy (XPS) data of nanocomposite Cu-Sn-TiO2 coatings electrodeposited from oxalic acid bath containing Cu and Sn salts as well as TiO2 nanoparticles under various treatments: mechanical stirring, ultrasonic or none. The details of the electrodeposition process are presented in the descriptor file...
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The electrochemical response to Au electrode modification steps towards viral electrochemical immunosensor preparation
Dane BadawczeThe dataset contains the electrochemical measurements (CV/EIS) carried out for the consecutive steps of the Au electrode functionalization, in separate subfolders, as described. The cyclic voltammetry (CV) was conducted using a Palmsens 4 potentiostat/galvanostat system (Methrom, Autolab, Netherlands) in the standard three-electrode configuration, with...
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A set of data constituting the basis for the publication entitled "Mitochondria dysfunction is one of the causes of diclofenac toxicity in the green alga Chlamydomonas reinhardtii"
Dane BadawczeNon-steroidal anti-inflammatory drugs (NSAIDs), such as diclofenac (DCF), form a significant group of environmental contaminants. When the toxic effects of DCF on plants are analyzed, authors often focus on photosynthesis, whilemitochondrial respiration is usually overlooked. Therefore, an in vivo investigation of plant mitochondria functioning under...
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The electrochemical response to glassy carbon electrode modification steps towards viral electrochemical immunosensor preparation
Dane BadawczeThe dataset contains the electrochemical measurements (CV/EIS) carried out for the consecutive steps of the glassy carbon GC electrode functionalization, in separate subfolders, as described. The cyclic voltammetry (CV) was conducted using a Palmsens 4 potentiostat/galvanostat system (Methrom, Autolab, Netherlands) in the standard three-electrode configuration,...
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Welds sample 2
Dane BadawczeIn this series of experimental data, videos of the stretching of welded parts will be presented. To watch movies in .cine format, you need to have Phantom's dedicated free software viewer installed.
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Welds sample 1
Dane BadawczeIn this series of experimental data, videos of the stretching of welded parts will be presented. To watch movies in .cine format, you need to have Phantom's dedicated free software viewer installed.
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Welds sample 1Z
Dane BadawczeIn this series of experimental data, videos of the stretching of welded parts will be presented. To watch movies in .cine format, you need to have Phantom's dedicated free software viewer installed.
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Welds sample 1Hb
Dane BadawczeIn this series of experimental data, videos of the stretching of welded parts will be presented. To watch movies in .cine format, you need to have Phantom's dedicated free software viewer installed.
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Welds sample 2CA1
Dane BadawczeIn this series of experimental data, videos of the stretching of welded parts will be presented. To watch movies in .cine format, you need to have Phantom's dedicated free software viewer installed.
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Welds sample 1Ca
Dane BadawczeIn this series of experimental data, videos of the stretching of welded parts will be presented. To watch movies in .cine format, you need to have Phantom's dedicated free software viewer installed.
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Welds sample 1Eb
Dane BadawczeIn this series of experimental data, videos of the stretching of welded parts will be presented. To watch movies in .cine format, you need to have Phantom's dedicated free software viewer installed.
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Technical fabrics old sample
Dane BadawczeThe data presented here includes video of technical fabric strength testing. The included movie is in .cine format, and an external program with a viewer for such movies is required.
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Technical fabrics sample 1
Dane BadawczeThe data presented here includes 3 videos of technical fabrics strength testing. The included movies are in .cine format, and an external program with a viewer for such movies is required.
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Technical fabrics sample 2
Dane BadawczeThe data presented here includes 3 videos of technical fabrics strength testing. The included movies are in .cine format, and an external program with a viewer for such movies is required.
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Depth chemical profile in a CeIr3 sample
Dane BadawczeThe polycrystalline sample of CeIr3 used in the present studies was synthesized by arc-melting cerium (4N) and iridium (3N5) in an arc furnace on a water-cooled copper hearth using a tungsten electrode under a high purity argon atmosphere. A piece of zirconium was used as an oxygen getter. First, a button of Ir was prepared by arc-melting the iridium...
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TEM imaging of Ag-Au nanoalloys
Dane BadawczeThe nanostructures of AuAg nanoalloys were prepared by sequential sputtering of metal thin layers (Au/Ag or Ag/Au) followed by annealing under 550 Celsius degree in an argon atmosphere. The basic single layer thickness was usually ca. 3 nm. For investigations two samples wih 50% Au and 50% Ag were selected and samples 1/3 Ag - 2/3 Au and 2/3 Ag - 1/3...
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Determination of sex hormone concentration in wastewater samples.
Dane BadawczeConcentration levels of five selected steroid hormones in influent and effluent waters from wastewater treatment plant were determined using SPE(C18)-HPLC-ESI/MS/MS method. Sex hormones like: estradiol, estriol, estrone, 17-α-ethynyloestradiol, progesterone were present in all influent wastwater samples.
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The effect of raw material type on endotoxin content .
Dane BadawczeThe datasets contain the results of determining the effect of raw material type on endotoxin content as well as the effect of purification methods. The endotoxin concentration was determined using the PyroGene Recombinant Factor C Endpoint Fluorescent Assay. Beckmann-Kenko sodium alginate and Chemat sodium salt of alginic acid were used for the assays....
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XRD patterns of nickel-modified V2CTx
Dane BadawczeThe set includes data for XRD pattern preparation of nickel-modified V2CTx samples.
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CV (cyclic voltammetry) curves of the CPMD sample at different scan rates
Dane BadawczeThese data contain CV curves of CPMD obtained at a scan rate from 1 mV s−1 to 20 mV s−1. Sample abbreviations (CPMD) are in agreement with the markings used in the linked publication.
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Maximum forces in tendon connections for an anchor with a pin in the full sample experiment
Dane BadawczeThe main objective of the all study was to assess the load capacity of a new implant device for knotless tendon anastomosis. During this series of experiments the load capacity of the anchoring element with a pin (see figure 1) was examined. Tendons from fresh swine legs (commercially available) served as the biological material. All samples were subjected...
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DES - polarity, pH and antioxidant potential
Dane BadawczeThis physicochemical properties of selected deep eutectic solvents (DES) were tested. Polarity is important for extraction efficiency. The values of pH can importantly affect growing of bacteria and yeasts strains. Total phenolic content, DPPH and FRAP methods were used for determination of antioxidant potential of the extract produced with DES.
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Thermal properties. DSC analysis of poly(xylitol sebacate-co-butylene sebacate) PXBS.
Dane BadawczeIn this work, a bio-based copolyester with good mechanical properties was synthesized andcharacterized in terms of structure, main properties and biodegradability Determining the chemicalstructure of such materials is important to understand their behavior and properties. Performingan extraction of insoluble cross-linked polymer using di erent solvents...
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Bio-based polyester polyols for polyurethane foams - chemical structure of reference sample
Dane BadawczePresented dataset includes the results of FTIR and H NMR spectroscopy of bio-based polyester polyol - poly(propylene succinate) (reference sample for materials obtained during MINIATURA 4 project realization).
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Maximum forces in tendon connections for an anchor with pin in the single-side sample experiment
Dane BadawczeThe main objective of the all study was to assess the load capacity of a new implant device for knotless tendon anastomosis. During this series of experiments the load capacity of the anchoring element with a pin (see figure 1) was examined. Tendons from fresh swine legs (commercially available) served as the biological material. All samples were subjected...
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Maximum forces in tendon connections for the Kessler suture in the single-side sample experiment
Dane BadawczeThe main objective of the all study was to assess the load capacity of a new implant device for knotless tendon anastomosis. During this series of experiments the load capacity of the traditional two-strand Kessler sutures (3-0 sutures) was examined. Tendons from fresh swine legs (commercially available) served as the biological material. All samples...
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Temperture-programmed reduction (H2-TPR) of Ni-Mo2CTx_Mo2Ga2C and Ni-Mo2CTx_Mo3AlC2 catalysts
Dane BadawczeThe dataset includes the data for the preparation of plots illustrating the reduction peaks versus the temperature of the catalyst sample.
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Carbonized Metal-Organic Frameworks-based strucutres with aluminium, phosphorus and nitrogen
Dane BadawczeThe dataset includes Raman spectra of carbonized Metal-Organic Frameworks (MOF) [acquired on Renishaw] and electrochemical properties of the materials [acquired on EC Lab], which includes techniques such as Linear Sweep Voltammetry (LCV), Electrochemical Impedance Spectroscopy (EIS), Taffel slope and Chronopotentiometry (CP).
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Maximum forces in tendon connections for an anchor without pin in the single-side sample experiment
Dane BadawczeThe main objective of the all study was to assess the load capacity of a new implant device for knotless tendon anastomosis. During this series of experiments the load capacity of the anchoring element without a pin (see figure 1) was examined. Tendons from fresh swine legs (commercially available) served as the biological material. All samples were...
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Validation of result of STM probe fabrication
Dane BadawczeThe scanning tunneling microscope [1] is a powerful research tool that allows, among other things, to obtain images with atomic resolution. A serious limitation of the described microscope is its limited applicability relating to conductive and semiconductor materials and the reproducibility of measurements depending on the preparation of the measuring...
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Electrochemical data for carbonized metal-organic framworks with cobalt
Dane BadawczeThe data includes the Metal-Organic Frameworks (MOF) measurements, where cobalt was added. The research focuses on the impact of aluminium on Oxygen Evolution Reaction (OER). The measurements were conducted on [EC Lab]. The techniques included are Linear Sweep Voltammetry (LSV), Tafel slope, Chronopotentiometry (CP) and Electrochemical Impedance Spectroscopy...
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LDRAW based renders of LEGO bricks moving on a conveyor belt
Dane BadawczeThe set contains renders of 5237 LEGO bricks moving on a white conveyor belt. The images were prepared for training neural network for recognition of LEGO bricks. For each brick starting position, alignment and color was selected (simulating the brick falling down on the conveyour belt) and than 10 images was created while the brick was moved across...
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The luminescence study ofNaK2Li[Li3SiO4]4:Eu coumpounds.
Dane BadawczeNarrowband green phosphors with high quantum efficiency are required for backlighting white light-emitting diode (WLED) devices. Materials from the A[Li3SiO4]4:Eu2+ family have recently been proposed as having superior properties to industry-standard β-SiAlON green phosphors. Here, we show that a cheap, easily synthesized host NaK2Li[Li3SiO4]4 (NKLLSO)...
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LDRAW based renders of LEGO bricks moving on a conveyor belt with extracted models
Dane BadawczeThe set contains renders of LEGO bricks moving on a white conveyor belt. The images were prepared for training neural network for recognition of LEGO bricks. For each brick starting position, alignment and color was selected (simulating the brick falling down on the conveyour belt) and than 10 images was created while the brick was moved across the...
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The XRD diffraction patterns of La0.3Sr1.7Fe1.5Mo0.5O6 powder calcined at 1200oC in air
Dane BadawczeThe 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.
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The XRD diffraction patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder calcined at 1100oC in air
Dane BadawczeThe 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.
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The XRD diffraction patterns of Sr1.9Fe1.5Mo0.5O6 powder calcined at 1100oC in air
Dane BadawczeThe 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.
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The XRD diffraction patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder calcined at 1200oC in air
Dane BadawczeThe 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.
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The XRD diffraction patterns of Sr1.9Fe1.5Mo0.5O6 powder calcined at 1200oC in air
Dane BadawczeThe 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.
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The XRD diffraction patterns of La0.3Sr2Al0.1FeMoO6 powder calcined at 1200oC in air
Dane BadawczeThe 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.
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The XRD diffraction patterns of Sr2Al0.1Fe1.4Mo0.5O6 powder calcined at 1100oC in air
Dane BadawczeThe 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.
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The XRD diffraction patterns of La0.3Sr1.7Al0.1Fe1.5Mo0.5O6 powder calcined at 1100oC in air
Dane BadawczeThe 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.