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Search results for: NON-ADIABATIC CHEMISTRY
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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 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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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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SESNED: Dataset for Event-Based Non-Intrusive Load Monitoring Research
Open Research DataSescom NILM Energy Dataset (SESNED ) description
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The dataset of simulations for optimal and non-optimal rotating receiver angles of multicoil dynamic wireless power transfer system
Open Research DataThe provided dataset is part of the simulation results shown in related journal paper "Optimal Rotating Receiver Angles Estimation for Multicoil Dynamic Wireless Power Transfer".
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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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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic 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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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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The influence of the distance of the pyrometer from the surface of the radiating object on the accuracy of measurements
Open Research DataDuring the COVID-19 epidemic, non-contact body temperature measurement has become very important. This dataset contain results of measurements of the four professional commercially available pyrometers. The CHY 314P, TM-F03B, TFA 31.1125 and Abatronic AB-8855 where tested in function of measuring distance from the surface of the radiating black body....
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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
Open Research DataAn 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
Open Research DataAn 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
Open Research DataAn 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
Open Research DataAn 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
Open Research DataAn 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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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_v_2
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_v_3
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_h_3
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_v_5
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_h_5
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_h_4
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_h_4
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_v_4
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_h_5
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_v_4
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_v_4
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_v_3
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_v_3
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_h_3
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_h_5
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_h_4
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_v_2
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_h_3
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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Dynamic impedance spectra of programmable dynamically changing RC model based on digital potentiometers
Open Research DataThe dataset presents non-stationary impedance spectra of the RC model presented in the figure below. This model contains two digital potentiometers controlled digitally by the microcontroller. This solution allows to programmably control the value of the model impedance. Thanks to this, the model can be used as a test engine for evaluation of the dynamic...
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Collective angst and collective action for progressive city policies: study4
Open Research DataWe conducted this study before the second term of the presidential election in Poland in 2020. Conservative-nationalist President Andrzej Duda’s rival was Rafał Trzaskowski, the liberal Mayor of Warsaw supported by Civic Platform [pol. Platforma Obywatelska] party. 456 residents of Gdańsk participated in the study (313 women, 3 non-binary) with M age...
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Database of the minimal sets of Lefschetz periods for Morse-Smale diffeomorphisms of a connected sum of g real projective planes.
Open Research DataMorse–Smale diffeomorphisms, structurally stable and having relatively simple dynamics, constitute an important subclass of diffeomorphisms that were carefully studied during past decades. For a given Morse–Smale diffeomorphism one can consider “Minimal set of Lefschetz periods”, which provides the information about the set of periodic points of considered...
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Tagged images with LEGO bricks - Bricks Sloped
Open Research DataThe set contains images of LEGO bricks (from Bricks Sloped category). The images were prepared for training neural network for recognition and labeling of LEGO bricks. The images contain one brick each. The images were taken from different sides by handheld camera hovering over the bricks lying on a white, non reflective surface.