Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces von Liu, Shi-Yu, Liu, Shiyang, Li, De-Jun, Wang, Sanwu, Guo, Jing, Shen, Yaogen

Volltext

First-principles studies for the stability of a graphene-like boron layer on CrB2(0001) and MoB2(0001) von Qin, Na, Liu, Shi-Yu, Li, Zhen, Zhao, Hui, Wang, Sanwu

Volltext

Oxidation mechanism of the intermetallic compound Ti3Al from ab initio thermodynamics von Liu, Shi-Yu, Liu, Shiyang, Li, Dejun, Drwenski, Tara M, Xue, Wenhua, Dang, Hongli, Wang, Sanwu

Volltext

Parameter estimation by Density Functional Theory for a lattice-gas model of Br and Cl chemisorption on Ag (1 0 0) von Juwono, Tjipto, Abou Hamad, Ibrahim, Rikvold, Per Arne, Wang, Sanwu

Volltext

Passivation effects of fluorine and hydrogen at the SiC–SiO2 interface von Liu, Yingdi, Halfmoon, Michael R., Rittenhouse, Christine A., Wang, Sanwu

Volltext

Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles von Liu, Shi-Yu, Zhang, Shuoxin, Liu, Shiyang, Li, De-Jun, Li, Yaping, Wang, Sanwu

Volltext

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3−x−y for solar cell applications von Li, Yaping, McKinney, Lanie G, He, Yuxuan, Liu, Shi-Yu, Wang, Sanwu

Volltext

Stability and mechanical properties of single-phase quinary high-entropy metal carbides: First-principles theory and thermodynamics von Liu, Shi-Yu, Zhang, Shuoxin, Liu, Shiyang, Li, De-Jun, Niu, Zhiqiang, Li, Yaping, Wang, Sanwu

Volltext

High ionic conductivity materials Li 3 YBr 6 and Li 3 LaBr 6 for solid-state batteries: first-principles calculations von Li, Yaping, McCoy, Dylan, Bordonaro, Justin, Simonson, Jack W, Liu, Shi-Yu, Wang, Sanwu

Volltext

Suppression of interface state generation upon electron injection in nitrided oxides grown on 4H-SiC von Rozen, John, Dhar, Sarit, Pantelides, S. T., Feldman, L. C., Wang, Sanwu, Williams, J. R., Afanas’ev, V. V.

Volltext

First-principles calculations for the adsorption of water molecules on the Cu(100) surface von SANWU WANG, YANZHAO CAO, RIKVOLD, P. A

Volltext

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I 3-x-y for solar cell applications von Li, Yaping, McKinney, Lanie, He, Yuxuan, Liu, Shi-Yu, Wang, Sanwu

Volltext

High ionic conductivity materials Li3YBr6 and Li3LaBr6 for solid-state batteries: first-principles calculations von Li, Yaping, McCoy, Dylan, Bordonaro, Justin, Simonson, Jack W, Liu, Shi-Yu, Wang, Sanwu

Volltext

Thermal donor formation processes in silicon and the catalytic role of hydrogen von Tsetseris, L., Wang, Sanwu, Pantelides, S. T.

Volltext

Ab initio calculations for crystalline PEO6:LiPF6 polymer electrolytes von Xue, Sha, Teeters, Dale, Crunkleton, Daniel W., Wang, Sanwu

Volltext

First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides von Zhang, Huilun, Liu, Shi-Yu, Liu, Shiyang, Li, De-Jun, Liu, Yanyu, Wang, Sanwu

Volltext

Bonding configurations and collective patterns of Ge atoms adsorbed on Si(111)-(7 x 7) von WANG, Y. L, GAO, H.-J, GUO, H. M, SANWU WANG, PANTELIDES, Sokrates T

Volltext

Solvent-mediated charge separation drives alternative hydrogenation path of furanics in liquid water von Zhao, Zheng, Bababrik, Reda, Xue, Wenhua, Li, Yaping, Briggs, Nicholas M., Nguyen, Dieu-Thy, Nguyen, Umi, Crossley, Steven P., Wang, Sanwu, Wang, Bin, Resasco, Daniel E.

Volltext

Atomic-Scale Dynamics of the Formation and Dissolution of Carbon Clusters in SiO2 von Wang, Sanwu, Di Ventra, Massimiliano, Kim, S., Pantelides, Sokrates

Volltext

First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn(X1−xYx)6 (X,Y = I, Br, Cl) lead-free perovskite solar cells von Liu, Shi-Yu, Sun, Meng, Zhang, Shuoxin, Liu, Shiyang, Li, De-Jun, Niu, Zhiqiang, Li, Yaping, Wang, Sanwu

Volltext