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Search results for: potential energy curves
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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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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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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Open Research DataThis 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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The regional energy transformation in the context of renewable energy sources potential
PublicationThe topics addressed in the article concern the problem of exploiting the potential of renewable energy sources (RES) at the regional level and the problem of the course of regional energy transition processes. Throughout the world, energy transition proceeds in a specific way for each country, due to the different potential of the selected RES and political, institutional and socio-economic conditions. Energy transition processes...
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A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Adiabatic potential energy surfaces of the vinoxy radical
PublicationZostały obliczone powierzchnie energetyczne stanu podstawowego i dwóch najniższych stanów wzbudzonych.
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Potential Application of Solar Energy Systems for Electrified Urban Transportation Systems
PublicationThe paper presents a novel approach toward the use of solar energy systems in public transportation. The concept of energy generation in PV systems for supplying a trolleybus transportation system is proposed for the city of Gdynia (Poland). The suggested way of energy production allows reducing the environmental harm impact of the municipal transportation system. Moreover, the proposed way of green energy use can be a more profitable...
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Optimization of Parameters in Macromolecular Potential Energy Functions by Conformational Space Annealing
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Assessment of the Current Potential of Hydropower for Water Damming in Poland in the Context of Energy Transformation
PublicationThe present paper indicates that hydropower, including small hydropower plants (SHPs), may play a very important role in Poland’s energy transformation in the near future. The development of SHPs may also increase water resources in the steppe Poland. Additionally, the aim of the present research is to conduct the PEST analysis of SHPs in Poland, taking into account the SHP potential. For the first time, maps showing the power...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Recent improvements in prediction of protein structure by global optimization of a potential energy function
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Efficient parallel algorithms in global optimization of potential energy functions for peptides, proteins, and crystals
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Open Research DataThis 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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Analyzing Wind Energy Potential Using Efficient Global Optimization: A Case Study for the City Gdańsk in Poland
PublicationWind energy (WE), which is one of the renewable energy (RE) sources for generating electricity, has been making a significant contribution to obtaining clean and green energy in recent years. Fitting an appropriate statistical distribution to the wind speed (WS) data is crucial in analyzing and estimating WE potential. Once the best suitable statistical distribution for WS data is determined, WE potential and potential yield could...
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Facile synthesis of porous iron oxide/graphene hybrid nanocomposites and potential application in electrochemical energy storage
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Construction of Optimized Energy Potential
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The Energy Potential of the Lower Vistula River in the Context of the Adaptation of Polish Inland Waterways to the Standards of Routes of International Importance
PublicationBased on new policies of the European Union, green technologies are to be mostly considered for power generation. Hydropower generation is one of the essential elements of sustainable energy production. Therefore, specific attention, both economically and technically, needs to be given to this sector of energy production. The Vistula River in Poland is considered an international waterway. The power production potential of the...