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One of the main motivations for studying superconductivity is to search for high temperature superconductors, especially, room temperature superconductors. During the long history of more than 100 years since the discovery of...

ab initio calculations SUPERCONDUCTIVITY High-pressure Hydrides

Adsorption NMR relaxation porous media surface analysis ab initio calculations

IR spectroscopy ab initio calculations insertion ion pairs isomerization

The search for molecular catalysts that efficiently activate or cleave the dinitrogen molecule is an active field of research. While many thermal dinitrogen cleavage catalysts are known, the photochemical activation of N...

ab initio calculations mixed-valent compounds Nitrogen fixation osmium transition metals /dk/atira/pure/subjectarea/asjc/1500/1503 name=Catalysis /dk/atira/pure/subjectarea/asjc/1600/1605 name=Organic Chemistry

GaN is a wide-band-gap semiconductor used in high-efficiency light-emitting diodes and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapor phase, and oxygen may be included at...

GAN gallium nitride ab initio calculations density functional theory Thermodynamics modelling

GaN is a wide-band-gap semiconductor used in high-efficiency light-emitting diodes and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapor phase, and oxygen may be included at...

GAN gallium nitride ab initio calculations density functional theory Thermodynamics modelling

Helium and methane are major components of giant icy planets and are abundant in the universe. However, helium is the most inert element in the periodic table and methane is one of the most hydrophobic molecules, thus whether...

ab initio calculations ab initio molecular dynamics collective motion crystal structure prediction high pressure and high temperature melting and phase transition

The search for molecular catalysts that efficiently activate or cleave the dinitrogen molecule is an active field of research. While many thermal dinitrogen cleavage catalysts are known, the photochemical activation of N...

ab initio calculations mixed-valent compounds Nitrogen fixation osmium transition metals /dk/atira/pure/subjectarea/asjc/1500/1503 name=Catalysis /dk/atira/pure/subjectarea/asjc/1600/1605 name=Organic Chemistry

Helium and methane are major components of giant icy planets and are abundant in the universe. However, helium is the most inert element in the periodic table and methane is one of the most hydrophobic molecules, thus whether...

ab initio calculations ab initio molecular dynamics collective motion crystal structure prediction high pressure and high temperature melting and phase transition