# [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

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