[PDF] Top 20 First Principles Based Multiparadigm Modeling of Electronic Structures and Dynamics
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First Principles Based Multiparadigm Modeling of Electronic Structures and Dynamics
... computational modeling techniques have enabled accurate quantitative description of electronic structures, which is the key to unveiling the relationship between chemical composition and material ... See full document
130
Electronic Structures and Li Migration in Cubic Nickel Nitrides Intercalation compounds : From First Principles Studies
... Recently, our group has investigated the mechanism of lithium intercalation in cubic CoN. [19] We found that ternary phase Li 4 Co 4 N 4 has the most stability with the theoretical capacity of 367 mA/g, and the Li-ion ... See full document
10
First-principles study on oxidation of Ge and its interface electronic structures
... and electronic properties of the Ge /GeO2 in- terface have been investigated by first-principles calculations based on the density functional theory 8, 9) and /or other methods avoiding the ... See full document
23
First Principles Investigation of Energetics and Electronic Structures of Ni and Sc Co Doped MgH2
... and electronic structures of MgH 2 were studied by the first-principles calculations based on ...total electronic energy, Ni and M dopants prefer to substitute the Mg3 and Mg4 ... See full document
9
Electronic Structures of Ag and Au Adsorbed on TiO2(110) Surfaces by First Principles Calculations
... and electronic structures of the Ag/TiO 2 (110) and Au/TiO 2 (110) systems, using the ab initio pseudopotential method based on the ...the electronic structures such as charge ... See full document
5
First-principles study in Fe grain boundary with Al segregation: variation in electronic structures with straining
... estimation based on the Rice-Wang thermodynamic model. The first bond breaking site in the Al-segregated GB was the Fe-Fe bond neighbouring the Al atom, as in the Cu-segregated ...in electronic ... See full document
30
Phase stability, elastic properties and electronic structures of Mg–Y intermetallics from first-principles calculations
... and electronic structures of three typical MgeY intermetallics including Mg 24 Y 5 , Mg 2 Y and MgY are systematically investigated using first-principles calculations based on density ... See full document
7
First Principles Study of the Electronic Properties of γ/γ' Interface in Ni Based Superalloys
... 2 structures, ...try. Based on the experiment 25) and theoretical calculation, 7) and also for the purpose to consider the effect of the local environment of the impurity on the electronic structure, ... See full document
5
First principles study of structural and electronic properties of CdO
... investigate electronic properties we calculated energy structure, total density of states (DOS) and partial DOS adopting GGA ,LDA and hybrid-DFT approach, the calculation results are shown in ...of ... See full document
5
Electronic and chemical properties of cyanated, halogenated and thiophene-based linear acene derivatives by first-principles calculations
... Molecular modeling plays an essential role in searching for new and better organic electronic materials with excellent electronic and chemical properties to design organic electronic ...some ... See full document
43
First Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Li2CdGeS4
... band structures and DOS show that Li 2 CdGeS 4 is semiconductor with a direct band ...gap. Based on the calculations of the density of states and Mulliken population, the chemical bonding indicated both ... See full document
6
First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study
... state electronic structures and optical properties of FeCo alloy have been reported using plane wave ultrasoft pseudopotential based on spin polarized density functional theory through first ... See full document
5
The Structures and Properties of Y Substituted Mg2Ni Alloys and Their Hydrides: A First Principles Study
... 4. Conclusion We have investigated the structure and properties of substituted Mg 2 Ni alloys by Y and the corresponding hy- drides. The structure parameter, enthalpy of formation, dehydrogenation energy and ... See full document
8
First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface
... Theoretical modeling of crystal surfaces can reveal the microscopic structure and properties of the surface electrons, and, thus, provide insights that cannot be obtained ...methods based on first ... See full document
7
First Principles Based Simulations for G Protein Coupled Receptor Activation and for Large Scale Nonadiabatic Electron Dynamics
... energy structures of hSSTR5 and found plausible binding sites for a series of antagonists with a common scaffold but a diverse set of binding ...These structures exhibit a TM3-TM6 coupling associated with ... See full document
143
Atomic and Electronic Structures of Hydrated Polymolybdates by First Principles Calculations
... 2. Computational Procedure Calculations were made using a first principles molecular orbital method. A program code DMOL 3 8,9) has been adopted. It uses numerical basis functions as values on an atomic-centered ... See full document
5
Electronic Structures of S Doped Capped C SWNT from First Principles Study
... in electronic devices. We investigated the electronic structures of S-doped capped (5, 5) C-SWNT with different doping position using first principles ...the electronic ... See full document
5
Electronic Structures of Silicene Nanoribbons: Two Edge Chemistry Modification and First Principles Study
... energy of the edge-chemistry-modified ZSiNRs is lower than the bare ZSiNRs. In order to investigate the mag- netic properties, the relative energy E FM(AFM) − E NM of FM (AFM) configurations to the NM configurations is ... See full document
9
multiparadigm programming Multiparadigm Data Storage for Enterprise Applications
... Figure 1 gives the overall architecture for such a multiparadigm database infrastructure. In this approach, asynchronous messaging repli- cates necessary changes in individual data stores in the main relational ... See full document
5
First Principles Calculation of Defect and Magnetic Structures in FeCo
... 4. Summary The defect and magnetic structures and vacancy formation energies in FeCo were determined by the first-principles electronic structure calculations. Antisite atoms compensate the deviation ... See full document
5
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