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The spin orbit couplings (SOCs) of hydrogenated and fluorinated graphenes are calculated by the first principles method.
The process model is developed on the basis of mathematical-physical analysis ("first principles" method) of the individual technological subsystems.
First principles method was used to investigate the adsorption and oxidation of SO2 on the inner and outer surface of single-walled carbon nanotubes (SWCNTs) with different diameters.
The spin thermoelectric performance of a polyacetylene chain bridging two zigzag graphene nanoribbons (ZGNRs) is investigated based on first principles method.
The formation energies, electronic structures and optical properties of TM ZnS systems (TM=Cr2+, Mn2+, Fe2+, Co2+ and Ni2+) are investigated by using the first principles method.
The phase stability of Ti CN) solid solutions was investigated based on the accurate first principles method, the Debye model and the rigid band model beyond a simple ideal mixing model.
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Clark, S. J. et al. First principles methods using CASTEP.
Overview of principles, methods and tools in multidisciplinary design optimization (MDO).
Now there are principles, methods and yes, process, to help ensure successful adoption.
Principles, methods, techniques, design, implementation, and exploration of agent-based models were collectively studied and applied to urban planning problematics.
Using first principles methods we have investigated the mechanisms for hydrogen desorption in this material.
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