Prediction of new stable crystal structures for ternary ErAgTe2

Crystal structure prediction at finite temperatures

Shiqiang Hao's research works Northwestern University, IL (NU) and other places

Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB

Calculated defect formation enthalpies D H d,q in trigonal Tm oh Ag oh

Constructing Bi2O3/BiOIO3 triple heterojunction doped with Yb3+ ions as accelerating charge carriers transfer channel to enhance photocatalytic activity - ScienceDirect

Novel inorganic crystal structures predicted using autonomous simulation agents, Materials Science, ChemRxiv

Structure prediction drives materials discovery

Structural prediction of novel (a) organic and (b) inorganic materials.

Three dimensional (3D) directional dependences of (a) Young modulus

Crystal structure prediction – Tuckerman Research Group

Population analysis of Ta 2 GeB 2 .

Electronic band structure for (a) In 2 Ge 2 Te 6 , (b) InGeTe 3 , (c)

Predicted maximum zT values at 600 K versus decomposition energy per