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Search results for: NON-ADIABATIC CHEMISTRY
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Open Research DataThe 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...
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Open Research DataThe 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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Adiabatic calorimetry results for fresh concrete mixes M0 and M100
Open Research DataAdiabatic calorimetry results for fresh 3D printed concrete mixes (M0 and M100) determined using Controls S.p.A., Italy calorimeter
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Concrete temperature measurements of cubic specimens cured under isothermal and semi-adiabatic conditions
Open Research DataThe DataSet contains temperature measurements of concrete cubes (150 x 150 x 150 mm) cured under isothermal and semi-adiabatic conditions. The specimens were moulded from six types of concrete mixtures produced in the laboratory conditions. Mix #1: Portland cement CEM I 42.5R and gravel aggregate, mix #2: CEM I 42.5R and basalt aggregate, mix#3: Portland-composite...
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Measurements of the heat of hydration released by concrete specimens cured under adiabatic conditions
Open Research DataThe DataSet contains measurements of heat of hydartion of concrete cubes (150 x 150 x 150 mm) cured under adiabatic conditions. The specimens were moulded from six types of concrete mixtures produced in the laboratory conditions. Mix #1: Portland cement CEM I 42.5R and gravel aggregate, mix #2: CEM I 42.5R and basalt aggregate, mix#3: Portland-composite...
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Adiabatic potential energy curves of the KRb molecule
Open Research DataAdiabatic 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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Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule
Open Research DataAdiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...
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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 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...
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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 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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Impact of strontium non-stoichiometry of SrxTi0.3Fe0.7O3-δ
Open Research DataThis dataset contains results of the research on the basis of which the Figures presented in the manuscript entitled "Impact of strontium non-stoichiometry of SrxTi0.3Fe0.7O3-δ on structural, electrical, and electrochemical properties for potential oxygen electrode of intermediate temperature Solid Oxide Cells" were prepared. A detailed description...
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The XPS studies revealing the surface chemistry of Cu-Sn-TiO2 nanocomposite coatings
Open Research DataThe 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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Correction of far-field measurements obtained in non-anechoic test site
Open Research DataThe dataset contains raw and processed measurements of radiation pattern characteristics performed in non-anechoic regime for two geometrically small antenna structures: a spline-parameterized Vivaldi structure and a compact spline-based monopole. The responses have been obtained at the selected frequencies of interest as a function of mentioned structures...
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The structure of revenues of non-public universities in 2010 from didactic activity by sources of financing (in%)
Open Research DataIncome from teaching activities of non-public universities accounted for almost 1/5 of income from teaching activities of all types of universities. Non-public universities generated the highest revenues from fees for teaching classes, which accounted for over half of the revenues from this title in relation to all universities.The average cost of education...
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Students, graduates and lecturers at non-public universities in 1997-2011
Open Research DataAt the beginning of the 2010/2011 academic year, there were 328 private universities educating 580.1 thousand students (i.e. 31.5% of all students). Compared to the previous year, there was a slight decrease in the number of non-public universities, moreover, the number of young people studying there decreased by 8.4%.
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Revenues from operating activities of non-public universities in Poland in 2010 (PLN thousand)
Open Research DataIn 2010, in non-public universities, 90.2% of revenues from operating activities were revenues from teaching activities. Revenues from research activity accounted for 2.8%, and other types of activity accounted for 6.9% of total operating revenues.Income from teaching activities of universities may be obtained from budget subsidies, funds to local governments...
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Radiation pattern measurements of geometrically small antennas performed in non-anechoic environments
Open Research DataThe dataset contains unprocessed measurements of radiation pattern characteristics performed in non-anechoic regime for three geometrically small antenna structures: a spline-parameterized Vivaldi structure, a compact spline-based monopole, and a quasi-Yagi geometry with enhanced bandwidth. The responses have been obtained over broad frequency ranges...
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Measurements of electrically small antenna radiation patterns in non-anechoic environments using TGM
Open Research DataThe dataset contains raw and processed measurements of radiation pattern characteristics performed in non-anechoic regime for four antenna structures: a spline-parameterized Vivaldi structure, a compact spline-based monopole, super-ultrawideband antenna, and a quasi-Yagi component. The responses have been obtained at the selected frequencies of interest...
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Income obtained according to particular rates only by taxpayers conducting non-agricultural business activity in 2016
Open Research DataA special form of income taxation addressed to the SME sector is the Lump sum on registered income, which is a simplified form of income tax payment for natural persons conducting business activity.The choice of this form of taxation is optional. In 2016, the tax in this form could be paid by taxpayers who in 2015 obtained income from non-agricultural...
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Non-linear impedance of V2O5 nanorods obtained at 923K
Open Research DataThe DataSet contains the non-linear electrical properties of V2O5 nanorods which were measured by the impedance spectroscopy method. V2O5 nanorods were obtained by the sol-gel method. The information about xerogel powder synthesis is described in the Journal of Nanomaterials. The precursor powder was pressed into the disk-shaped pellets (12mm in diameter...
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Selection of material for infiltration of non-stoichiometric Sr0.95Ti0.3Fe0.7O3-δ
Open Research DataThe porous electrodes used for the infiltration were prepared from A-site non-stoichiometric Sr0.95Ti0.3Fe0.7O3-δ synthesized by the conventional solid state reaction method. Screen printed electrodes (0.5 cm2) on CGO-20 substrate, were fired at 800 °C for 2 hours in an air atmosphere. Infiltration of the scaffolds was performed by a water-based precursor...
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Number of non-cash transactions made with payment cards per capita in EU countries 2015
Open Research DataThe following data presents the number of non-cash transactions made with payment cards per capita in EU countries 2015.It is an element of the so-called the banking index, which in the subject literature is defined as the number of people actively using services banking.
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Basic financial categories of non-public universities in 2010 (in PLN thousand)
Open Research DataIn 2010, non-public universities achieved a positive gross and net financial result. In nominal terms, the net financial result decreased compared to 2009 by 43.7%. It was lower than the net financial result of public universities by PLN 348.3 million. and amounted to PLN 148.1 million.
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Transmission measurements between two geometrically small Vivaldi antennas performed in non-anechoic propagation conditions
Open Research DataThe dataset contains unprocessed measurements of complex transmission (and reflection) characteristics obtained in non-anechoic regime for a geometrically small, broadband spline-parameterized Vivaldi structure. The measurement setup comprises two Vivaldi antennas with the same topology where one is used as a reference structure, and another one as...
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Non-enzymatic glutathione-mediated conjugation of unsymmetrical bisacridine C-2028 with anticancer activity
Open Research DataThe presented data complement the studies on the interplay between C-2028 (anticancer-active unsymmetrical bisacridine) and the glutathione S-transferase/glutathione (GST/GSH) system.
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Dataset of non-isomorphic graphs of the coloring types (K3,Km;n), 2<m<7, 1<n<R(3,m)
Open Research DataFor K3 and Km graphs, a coloring type (K3,Km;n) is such an edge coloring of the full Kn graph, which does not have the K3 subgraph in the first color (representing by no edges in the graph) or the Km subgraph in the second color (representing by edges in the graph).The Ramsey number R(3,m) is the smallest natural number n such that for any edge coloring...
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Non-wage factors for choosing the first job
Open Research DataThe creation of an effective remuneration system depends on a number of factors. However, some components are relatively versatile and commonly used. Therefore, employees report fairly standard expectations, which are then verified by employers. Mutual expectations are also the subject of many analyzes and scientific studies.
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Results and models for Novel high frequency components with non-conventional shape employing smooth geometry deformation of 3D solid with FFD
Open Research DataThe project aims to investigate the possibility of developing and manufacturing novel high frequency devices having non-standard geometries, allowing for improved electromagnetic performance over what is achievable with currently available design tools. The non-conventional geometry will be obtained by employing the free-form shape deformation technique...
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Dataset of non-isomorphic graphs of the coloring types (K3,Km-e;n), 2<m<7, 1<n<R(K3,Km-e).
Open Research DataFor K3 and Km-e graphs, a coloring type (K3,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K3 subgraph in the first color (representing by no edges in the graph) or the Km-e subgraph in the second color (representing by edges in the graph). Km-e means the full Km graph with one edge removed.The Ramsey number R(K3,Km-e)...
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Dataset of non-isomorphic graphs of the coloring types (K4,K4;n), 1<n<R(4,4)
Open Research DataFor K4 graph, a coloring type (K4,K4;n) is such an edge coloring of the full Kn graph, which does not have the K4 subgraph in the first color (representing by no edges in the graph) or the K4 subgraph in the second color (representing by edges in the graph).The Ramsey number R(4,4) is the smallest natural number n such that for any edge coloring of...
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Conley-Morse graphs for a non-linear Leslie population model with 2 varying parameters
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "A database schema for the analysis of global dynamics of multiparameter systems" by Z. Arai, W. Kalies, H. Kokubu, K. Mischaikow, H. Oka, P. Pilarczyk, published in SIAM Journal on Applied Dynamical Systems (SIADS),...
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Conley-Morse graphs for a non-linear Leslie population model with 3 varying parameters
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "A database schema for the analysis of global dynamics of multiparameter systems" by Z. Arai, W. Kalies, H. Kokubu, K. Mischaikow, H. Oka, P. Pilarczyk, published in SIAM Journal on Applied Dynamical Systems (SIADS),...
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Dataset of non-isomorphic graphs of the coloring types (Km,K3-e;n), 4<m<8, 1<n<R(Km,K3-e)
Open Research DataFor Km and K3-e graphs, a coloring type (Km,K3-e;n) is such an edge coloring of the full Kn graph, which does not have the Km subgraph in the first color (representing by no edges in the graph) or the K3-e subgraph in the second color (representing by edges in the graph). K3-e means the full Km graph with one edge removed.The Ramsey number R(Km,K3-e)...
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Dataset of non-isomorphic graphs being coloring types (K3-e,Km-e;n), 2<m<8, 1<n<R(K3-e,Km-e)
Open Research DataFor K3-e and Km-e graphs, the type coloring (K3-e,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K3-e subgraph in the first color (no edge in the graph) or the Km-e subgraph in the second color (exists edge in the graph). Km-e means the full Km graph with one edge removed.The Ramsey number R(K3-e,Km-e) is the smallest...
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Dataset of non-isomorphic graphs being coloring types (K4-e,Km-e;n), 2<m<7, 1<n<R(K4-e,Km-e)
Open Research DataFor K4-e and Km-e graphs, the type coloring (K4-e,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K4-e subgraph in the first color (no edge in the graph) or the Km-e subgraph in the second color (exists edge in the graph). Km-e means the full Km graph with one edge removed.The Ramsey number R(K4-e,Km-e) is the smallest...
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Dataset of non-isomorphic graphs of the coloring types (K4,Km-e;n), 2<m<5, 1<n<R(K4,Km-e)
Open Research DataFor K4 and Km-e graphs, a coloring type (K4,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K4 subgraph in the first color (representing by no edges in the graph) or the Km-e subgraph in the second color (representing by edges in the graph). Km-e means the full Km graph with one edge removed.The Ramsey number R(K4,Km-e)...
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SESNED: Dataset for Event-Based Non-Intrusive Load Monitoring Research
Open Research DataSescom NILM Energy Dataset (SESNED ) description
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Dataset of non-isomorphic graphs being coloring types (K5-e,Km-e;n), 2<m<5, 1<n<R(K5-e,Km-e)
Open Research DataFor K5-e and Km-e graphs, the type coloring (K5-e,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K5-e subgraph in the first color (no edge in the graph) or the Km-e subgraph in the second color (exists edge in the graph). Km-e means the full Km graph with one edge removed.The Ramsey number R(K5-e,Km-e) is the smallest...
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Dataset of non-isomorphic graphs being coloring types (K6-e,Km-e;n), 2<m<5, 1<n<R(K6-e,Km-e)
Open Research DataFor K6-e and Km-e graphs, the type coloring (K6-e,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K6-e subgraph in the first color (no edge in the graph) or the Km-e subgraph in the second color (exists edge in the graph). Km-e means the full Km graph with one edge removed. The Ramsey number R(K6-e,Km-e) is the smallest...
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Morse decompositions for a non-linear Leslie population model with 2 varying parameters
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "A database schema for the analysis of global dynamics of multiparameter systems" by Z. Arai, W. Kalies, H. Kokubu, K. Mischaikow, H. Oka, P. Pilarczyk, published in SIAM Journal on Applied Dynamical Systems (SIADS),...
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Continuation classes for a non-linear Leslie population model with 3 varying parameters
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "A database schema for the analysis of global dynamics of multiparameter systems" by Z. Arai, W. Kalies, H. Kokubu, K. Mischaikow, H. Oka, P. Pilarczyk, published in SIAM Journal on Applied Dynamical Systems (SIADS),...
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Continuation classes for a non-linear Leslie population model with 2 varying parameters
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "A database schema for the analysis of global dynamics of multiparameter systems" by Z. Arai, W. Kalies, H. Kokubu, K. Mischaikow, H. Oka, P. Pilarczyk, published in SIAM Journal on Applied Dynamical Systems (SIADS),...
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Morse decompositions for a non-linear Leslie population model with 3 varying parameters
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "A database schema for the analysis of global dynamics of multiparameter systems" by Z. Arai, W. Kalies, H. Kokubu, K. Mischaikow, H. Oka, P. Pilarczyk, published in SIAM Journal on Applied Dynamical Systems (SIADS),...
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The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion
Open Research DataThe 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...
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Income obtained according to particular rates only by taxpayers conducting non-agricultural business activity 2015
Open Research DataTaxation in the form of a lump sum on recorded revenues does not apply to certain types of activity, regardless of their size. We are talking about taxpayers who achieve revenue in whole or in part, among others from on account of running pharmacies, activities in the field of buying and selling foreign exchange values, activities in the field of trade...