abinitiocalculations相关论文
Revealing the role of site occupation in phase stability,magnetic and electronic properties of Ni-Mn
The effects of site occupation on the phase stability,martensitic transformation,and the magnetic and electronic propert......
Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished an......
Prediction of the fine microstructure and mechanical properties of alloy phase and compound based on
The site preference of alloy elements on sublattice is of both fundamental and technical importance in computational mat......
As one of the most challenging problems in oxide glasses, structural origin of the so-called mixed modifier effect,which......
Extensive insights into the Mechanism of Single-Electron-Transferin Visible-Light Photoredox Catalys
The visible-light photoredox catalysishas been subject of extensiveexperimental studies,however the detailed mechanism i......
Ordering bevaviours and application of alloy phase by combining sublattice model with ab initio calc
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Insight of structure ordering behaviour and cluster of TMs doped- ZnO and Ti02 from ab initio calcul
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Single-molecule magnets(SMMs)are regarded as a class of promising materials for spintronic and ultrahigh-density storage......
Prediction of the fine microstructure and mechanical properties of ahoy phase based on site preferen
The site preference of alloy elements on sublattice is of both fundamental and technical importance in computational mat......
Effects of Oxygen Vacancy and Pt Doping on the Catalytic Performance of CeO2 in Propane Dehydrogenat
Main observation and conclusionrnThe catalytic properties of the CeO2 catalyst for propane dehydrogenation (PDH) are exa......
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As an important method to synthesize new materials and a clean way to adjust the lattice constants,pressure has know......
Resonance Energy Transfer Pathways for the Photoluminescence of Europium Antenna ProbesInsights into
The energy transfer(ET)pathways in lanthanide antenna probes cannot be comprehensively rationalized by the currently......
