Computation Sheds Insight into Iron Porphyrin Carbenes’ Electronic Structure, Formation, and N–H Insertion Reactivity

2016 ◽  
Vol 138 (30) ◽  
pp. 9597-9610 ◽  
Author(s):  
Dina A. Sharon ◽  
Dibyendu Mallick ◽  
Binju Wang ◽  
Sason Shaik
Keyword(s):  
Electronic Structure ◽  
Structure Formation ◽  
Iron Porphyrin ◽  
Insight Into

scholarly journals Indirect bandgap, optoelectronic properties, and photoelectrochemical characteristics of high-purity Ta3N5 photoelectrodes

2021 ◽  
Vol 9 (36) ◽  
pp. 20653-20663
Author(s):  
Johanna Eichhorn ◽  
Simon P. Lechner ◽  
Chang-Ming Jiang ◽  
Giulia Folchi Heunecke ◽  
Frans Munnik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
High Purity ◽  
Optoelectronic Properties ◽  
Precise Control ◽  
Insight Into

The (opto)electronic properties of Ta3N5 photoelectrodes are often dominated by defects, but precise control of these defects provides new insight into the electronic structure, photocarrier transport, and photoelectrochemical function.

scholarly journals MODELING OF SEMISOLID STRUCTURE FORMATION IN CONTROLLED NUCLEATION METHOD

2006 ◽  
Vol 20 (25n27) ◽  
pp. 4123-4128 ◽  
Author(s):  
X. YAO ◽  
H. WANG
Keyword(s):  
Structure Formation ◽  
Macroscopic Models ◽  
Microscopic Models ◽  
Final Microstructure ◽  
Semisolid Alloys ◽  
Microstructure Morphology ◽  
Controlled Nucleation ◽  
Semi Solid ◽  
Heat Transfer Calculation ◽  
Insight Into

Modeling the semisolid structure formation is of significance in both understanding the mechanisms of the formation of such structure and optimization of the solidification conditions for the required structure. A modified cellular automaton (mCA) model has been developed, which is coupled with macroscopic models for heat transfer calculation and microscopic models for nucleation and grain growth. The mCA model is applied to Al - Si alloys, one of the most widely used semisolid alloys. It predicts microstructure morphology and grain size during semi-solid solidification, and determines the effects of poring temperature and mould temperature on the final microstructure. The simulated results are compared with those obtained experimentally. The resulting simulations give some insight into the mechanisms about the semisolid structure formation in Controlled Nucleation process.

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

scholarly journals Dynamics of The Tranquil Cosmic Web

2014 ◽  
Vol 11 (S308) ◽  
pp. 77-86
Author(s):  
Adi Nusser
Keyword(s):  
Phase Space ◽  
Structure Formation ◽  
Observational Data ◽  
Space Distribution ◽  
Phase Space Distribution ◽  
Redshift Surveys ◽  
Data Analyses ◽  
Galaxy Redshift ◽  
Insight Into

AbstractThe phase space distribution of matter out to ∼ 100 \rm Mpc is probed by two types of observational data: galaxy redshift surveys and peculiar motions of galaxies. Important information on the process of structure formation and deviations from standard gravity have been extracted from the accumulating data. The remarkably simple Zel'dovich approximation is the basis for much of our insight into the dynamics of structure formation and the development of data analyses methods. Progress in the methodology and some recent results is reviewed.

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