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Wyniki wyszukiwania dla: ZERO RANGE POTENTIAL
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Quasirelativistic potential energy curves of NaRb dimer
Dane BadawczeThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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SEM micrographs of 3D printed CB-PLA samples topography after microwave treatment
Dane BadawczeThis dataset contains the electrochemical studies on microwave-activated carbon-black doped polylactic acid 3D printed electrodes.
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The electrochemical studies for chitosan hydrogel membranes on glassy carbon substrates
Dane BadawczeThis dataset contains various electrochemical studies carried out to investigate the preconcentration of [Fe(CN)6]3- ions by chitosan hydrogel membranes coating the glassy carbon electrodes. The glassy carbon electrode (GCE, 3.0 mm diameter) was first polished with Al2O3 powder (0.3 mm) using a polishing kit from Buehler, rinsed with deionized...
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The luminescence study of SrAl11.88−xGaxO19:0.12Cr3+ coumpounds.
Dane BadawczePortable 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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The electrochemical studies of thin boron-doped diamond films deposited at conductive poly(lactic acid) 3D prints
Dane BadawczeThe dataset contains the electrochemical characteristics of the electrodes composed of thin boron-doped diamond films coated on commercially available graphene-doped polylactide acid. The boron doping level expressed as the [B]/[C] ratio in the gas phase for these studies was 500 and 10,000 ppm.
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The influence of chitosan hydrogel coating on different redox probes kinetics
Dane BadawczeThis dataset contains cyclic voltammetry studies of three redox probes: 1 mM K3[Fe(CN)6], [K4Fe(CN)6], C12H14FeO2, and [Ru(NH3)6]Cl2 dissolved in 0.1 M KCl or PBS as the primary electrolyte. The studies are made for glassy carbon electrode (GC) and glassy carbon electrode covered with thin chitosan hydrogel membrane (C2A2). Cyclic voltammograms were...
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The influence of chitosan hydrogel cross-linking by agarose on coating physico-chemical properties
Dane BadawczeThis dataset contains various physicochemical analyses showing the effect of different concentration of chitosan and the cross-linking agent agarose. Each sample is labeled by C and A representing chitosan and agarose concentrations, respectively, while the exact amounts are depicted in the attached table. Fourier-transform infrared (FT-IR) spectroscopy...
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The luminescence study of Sc2(1–x)Ga2xO3:Cr3+/4+ coumpounds
Dane BadawczeThe growing interest in the use of near-infrared (NIR) radiation for spectroscopy, optical communication, and medical applications spanning both NIR-I (700–900 nm) and NIR-II (900–1700 nm) has driven the need for new NIR light sources. NIR phosphor-converted light-emitting diodes (pc-LEDs) are expected to replace traditional lamps mainly due to their...
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Potential energy curves of LiCs dimer
Dane BadawczeThis data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...
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Adiabatic potential energy curves of the KRb molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Born-Oppenheimer potential energy curves of the NaK molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states 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
Dane BadawczeAdiabatic 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 Pi ungerade states of the Lithium dimer
Dane BadawczeAdiabatic 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...
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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 singlet Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Dane BadawczeThis 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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Morse decompositions for a two-dimensional discrete neuron model (limited range)
Dane BadawczeThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper “Topological-numerical analysis of a two-dimensional discrete neuron model” by Paweł Pilarczyk, Justyna Signerska-Rynkowska and Grzegorz Graff. A preprint of this paper is available at https://doi.org/10.48550/arXiv.2209.03443.
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Morse decompositions for a two-dimensional discrete neuron model (full range)
Dane BadawczeThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper “Topological-numerical analysis of a two-dimensional discrete neuron model” by Paweł Pilarczyk, Justyna Signerska-Rynkowska and Grzegorz Graff. A preprint of this paper is available at https://doi.org/10.48550/arXiv.2209.03443.
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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Dane BadawczeThis dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10...
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Conley-Morse graphs for a two-dimensional discrete neuron model (limited range)
Dane BadawczeThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper “Topological-numerical analysis of a two-dimensional discrete neuron model” by Paweł Pilarczyk, Justyna Signerska-Rynkowska and Grzegorz Graff. A preprint of this paper is available at https://doi.org/10.48550/arXiv.2209.03443.
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Conley-Morse graphs for a two-dimensional discrete neuron model (full range)
Dane BadawczeThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper “Topological-numerical analysis of a two-dimensional discrete neuron model” by Paweł Pilarczyk, Justyna Signerska-Rynkowska and Grzegorz Graff. A preprint of this paper is available at https://doi.org/10.48550/arXiv.2209.03443.
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Potential diagnostic utility of recombinant Toxoplasma gondii proteins for detecting anti-Toxoplasma gondii IgG antibodies in horses serum samples
Dane BadawczeToxoplasmosis is caused by an intracellular protozoan, Toxoplasma gondii, and is a parasitic disease that occurs in all warm-blooded animals, including humans. Toxoplasmosis is one of the most common parasitic diseases of animals and results in reproductive losses. Diagnosis of toxoplasmosis is currently based on serological assays using native antigens...
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Potential diagnostic utility of recombinant Toxoplasma gondii proteins for detecting anti-Toxoplasma gondii IgG antibodies in goat serum samples
Dane BadawczeToxoplasmosis is caused by an intracellular protozoan, Toxoplasma gondii, and is a parasitic disease that occurs in all warm-blooded animals, including humans. Toxoplasmosis is one of the most common parasitic diseases of animals and results in reproductive losses. Diagnosis of toxoplasmosis is currently based on serological assays using native antigens...
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Potential diagnostic utility of recombinant Toxoplasma gondii proteins for detecting anti-Toxoplasma gondii IgG antibodies in feline serum samples
Dane BadawczeToxoplasmosis is caused by an intracellular protozoan, Toxoplasma gondii, and is a parasitic disease that occurs in all warm-blooded animals, including humans. Toxoplasmosis is one of the most common parasitic diseases of animals and results in reproductive losses. Diagnosis of toxoplasmosis is currently based on serological assays using native antigens...
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The absorption and fluorescence spectra of C-1305 derivatives (IKE1-IKE8), potential antifungal agents
Dane BadawczeOptical measurements of C-1305 derivatives (IKE1-IKE8). The absorption spectra were recorded at 300 - 800 nm for solutions with 16 μg / mL derivative concentration. The fluorescence emission spectra were determined at 420-800 nm with the excitation wavelengths 360 or 415 nm for solutions with 1 μg / mL derivative concentration. All measurements were...
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The absorption and fluorescence spectra of novel bisacridines (IKE15-19, IKE21) and IE10, potential antifungal agents
Dane BadawczeOptical measurements of novel bisacridines (IKE15-19, IKE21) and IE10 were conducted. The absorption spectra were recorded from 300 to 800 nm. The fluorescence emission spectra were determined with excitation and emission wavelengths described in the file. All measurements were recorded using a multiplate reader, Tecan Spark 10M.
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 4 and homology groups with the sum of ranks less or equal to10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 4 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 6 and homology groups with the sum of ranks less or equal to10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 6 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 5 and homology groups with the sum of ranks less or equal to10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 5 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 8 and homology groups with the sum of ranks less or equal to 10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 8 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 7 and homology groups with the sum of ranks less or equal to10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 7 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Retention curves of selected solid materials
Dane BadawczeThis dataset contains measurement results required for plotting the pF curve, which shows the relationship between soil moisture and suction. Measurements were taken using the Eijkelkamp sand table and kaolin-sand table, as well as the Meter Hyprop 2. The sand table determines the pF range from 0 to 2.0, while the kaolin-sand table covers the range...
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The low-frequency magnetic field emissions on-board of the vessel
Dane BadawczeThe data represents measurement results performed on board of the vessel. The acquired time-waveforms, corresponding to the instantaneous values of the magnetic field (MF) induction were acquired near the cable supplying the bow thruster motor. Data recording of the magnetic field density (MFD) emissions was carried out with a/d converters of the data...
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Case Study NEB Atlas / part I - 3D Models / Brunnshög, Lund
Dane BadawczeThe data presents the results of work on the analysis of contemporary neighbourhoods. The aim of this part of the research was to create a digital model - a simplified digital twin - for selected parts of housing estates already realised in various cities in Europe. This group presents a model for a fragment of the Brunnshög district in Lund, Sweden....
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TG and DTG profiles for plastics: LDPE, HDPE, PP, PD and PET
Dane BadawczeThe dataset includes:
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Unraveling Luminescent Energy Transfer Pathways: Futuristic Approach of Miniature Shortwave Infrared Light-Emitting Diode Design
Dane BadawczePhosphor-converted shortwave infrared phosphor light-emitting diodes (pc-SWIR LEDs, 900–1700 nm) are promising next-generation portable light sources for spectroscopy, security, optical communication, and medical applications. A typical design strategy involves energy transfer from Cr3+ to Ni2+, and thus, energy transfer from Cr3+–Cr3+ pairs to Ni2+...
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Optical Parameters Stability Over Time of Porous Phantoms Mimicking Tissues
Dane BadawczeOptical phantoms are used to validate optical measurement methods. The stability of their optical parameters over time allows them to be used and stored over long-term periods while maintaining their optical parameters. The aim of the presented research was to investigate the stability of fabricated porous phantoms, which can be used as a lung phantom...
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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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Biotrickling filtration of air polluted with hexane and cyclohexane: effects of trickling liquid modification with DES solutions
Dane BadawczeDataset presents selected parameters monitored during processes of biotrickling filtration of air polluted with hexane and cyclohexane.
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Raman spectroscopy analysis of poly(lactic acid)-carbon black composite treated by femtosecond laser
Dane BadawczeThe 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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Complex modulus of Cement Bitumen Treated Material Mixture C3E4 laboratory mixed/laboratory compacted (7-365 days of curing at 20C)
Dane BadawczeDataset presents data of complex modulus determined for cold recycled mixture – cement bitumen treated material mixture with following binding agents: 3% cement, 4% emulsion (C3E4). Mixture was designed according to Polish requirements for the base course of pavement. Mixture was mixed in laboratory conditions on the basis of materials obtained from...
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Complex modulus of Cement Bitumen Treated Material Mixture C3E4 field mixed/laboratory compacted (7-365 days of curing at 20C)
Dane BadawczeDataset presents data of complex modulus determined for cold recycled mixture – cement bitumen treated material mixture with following binding agents: 3% cement, 4% emulsion (C3E4). Mixture was designed according to Polish requirements for the base course of pavement. Mixture was mixed in the field conditions and later compacted in laboratory. Mixture...