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Search results for: NON-EQUILIBRIUM MOLECULAR DYNAMICS
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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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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
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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Autocorrelation function for the chosen effective potential 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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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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Change of reaction quotients for SOFC fueled by biogas mixture at 750 C
Open Research DataThe dataset contains the Change of reaction quotients for SOFC fueled by biogas mixture at 750 C (60:40 CH4:CO2). The outlet concentration of the gases from SOFC were measured using novel FTIR-based unit.
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Poland’s energy dependence - economic context
Open Research DataPoland does not have vast resources of non-renewable energy and no nuclear power plant, therefore the issue of the energy dependence of the state, which affects the level of energy security of the country, is an extremely important factor. It depends on both the volume of imports of energy raw materials and the policy of diversification of sources of...
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Comparison of the number of foreigners registered for retirement and disability pension insurance - at the end of the year
Open Research DataThe increase in the number of foreigners registered for retirement and disability insurance was characterized by the highest dynamics in the case of non-EU migrants, in particular Ukrainian citizens (26-time increase in the period 2008-2018; impressive nominal growth from 16.2 to 420.7 thousand economic migrants) and Georgia (a 37-time increase). Also...
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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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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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Phylogenetic trees of genus Oncidium Sw. based on analysis of DNA sequences
Open Research DataGenus Oncidium Sw. is widely regarded as a polyphiletic, and the taxonomic boundaries between him and such genera as Odontoglossum Kunth. or Miltonia Lindley remain blurred. The goal of the study was to determine the phylogenetic relationships within the genus Oncidium s.lato based on the DNA sequences analysis. The correlation between molecular data...
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Conley-Morse graphs for a population model with harvesting. Case He-S1: Equal harvesting of juveniles and adults, survival rates of juveniles and adults add up to 1
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "Global dynamics in a stage-structured discrete population model with harvesting" by E. Liz and P. Pilarczyk: Journal of Theoretical Biology, Vol. 297 (2012), pp. 148–165, doi: 10.1016/j.jtbi.2011.12.012.
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Conley-Morse graphs for a population model with harvesting. Case Hj-Se: Harvesting juveniles only, equal survival rates of juveniles and adults
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "Global dynamics in a stage-structured discrete population model with harvesting" by E. Liz and P. Pilarczyk: Journal of Theoretical Biology, Vol. 297 (2012), pp. 148–165, doi: 10.1016/j.jtbi.2011.12.012.
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Conley-Morse graphs for a population model with harvesting. Case He-Se: Equal harvesting and equal survival rates of juveniles and adults
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "Global dynamics in a stage-structured discrete population model with harvesting" by E. Liz and P. Pilarczyk: Journal of Theoretical Biology, Vol. 297 (2012), pp. 148–165, doi: 10.1016/j.jtbi.2011.12.012.
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Conley-Morse graphs for a population model with harvesting. Case Hj-S1: Harvesting juveniles only, survival rates of juveniles and adults add up to 1
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "Global dynamics in a stage-structured discrete population model with harvesting" by E. Liz and P. Pilarczyk: Journal of Theoretical Biology, Vol. 297 (2012), pp. 148–165, doi: 10.1016/j.jtbi.2011.12.012.
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Conley-Morse graphs for a population model with harvesting. Case Ha-S1: Harvesting adults only, survival rates of juveniles and adults add up to 1
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "Global dynamics in a stage-structured discrete population model with harvesting" by E. Liz and P. Pilarczyk: Journal of Theoretical Biology, Vol. 297 (2012), pp. 148–165, doi: 10.1016/j.jtbi.2011.12.012.
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Conley-Morse graphs for a population model with harvesting. Case Ha-Se: Harvesting adults only, equal survival rates of juveniles and adults
Open Research DataThis dataset contains selected results of rigorous numerical computations conducted in the framework of the research described in the paper "Global dynamics in a stage-structured discrete population model with harvesting" by E. Liz and P. Pilarczyk: Journal of Theoretical Biology, Vol. 297 (2012), pp. 148–165, doi: 10.1016/j.jtbi.2011.12.012.
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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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Ocean mixed layer dynamics: high-resolution simulations of wind, wave and convective effects
Open Research DataThis dataset contains results of high-resolution numerical simulations of the ocean mixed layer (OML) forced by wind, waves and cooling from the atmosphere, i.e., under strongly turbulent, convective conditions. The goal is to provide detailed, three-dimensional information about OML circulation, turbulent kinetic energy, and temperature and salinity...
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The rovibrational energy levels of the diatomic silver anion and neutral silver dimer
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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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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Conley-Morse graphs for a two-patch vaccination model
Open Research DataThis dataset contains selected results of rigorous numerical computations described in Section 5 of the paper "Rich bifurcation structure in a two-patch vaccination model" by D.H. Knipl, P. Pilarczyk, G. Röst, published in SIAM Journal on Applied Dynamical Systems (SIADS), Vol. 14, No. 2 (2015), pp. 980–1017, doi: 10.1137/140993934.