Prediction of new stable crystal structures for ternary ErAgTe2
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Exploring the impact of van der Waals-corrected exchange-correlation functional on the physical properties of layered GeSe compound - ScienceDirect
COPEX: co-evolutionary crystal structure prediction algorithm for complex systems
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Crystal structure prediction at finite temperatures
Calculated defect formation enthalpies D H d,q in trigonal Tm oh Ag oh
Electronic band structure for (a) In 2 Ge 2 Te 6 , (b) InGeTe 3 , (c)
Electronic band structure for (a) In 2 Ge 2 Te 6 , (b) InGeTe 3 , (c)
Crystal and electronic structures of the new ternary gallide Zr12Pd40−xGa31+y (x = 0–1.5, y = 0–0.5) - ScienceDirect
Predicting Band Gaps with Hybrid Density Functionals
COPEX: co-evolutionary crystal structure prediction algorithm for complex systems
COPEX: co-evolutionary crystal structure prediction algorithm for complex systems
Predicted maximum zT values at 600 K versus decomposition energy per
Crystal Structure Prediction and its Application in Earth and Materials Sciences: Phase diagram of the Mg-MgO system: MgO is an exotic stable compound
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