31. Nanoembryonic thermoelastic equilibrium and enhanced properties of defected pretransitional materials. (December 2018) Authors: Xu, Ye-Chuan; Rao, Wei-Feng; Morris, John; Khachaturyan, Armen Journal: Npj computational materials Issue: Volume 4:issue 1(2018) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
32. Physics and applications of charged domain walls. (December 2018) Authors: Bednyakov, Petr; Sturman, Boris; Sluka, Tomas; Tagantsev, Alexander; Yudin, Petr Journal: Npj computational materials Issue: Volume 4:issue 1(2018) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
33. Precision and efficiency in solid-state pseudopotential calculations. (December 2018) Authors: Prandini, Gianluca; Marrazzo, Antimo; Castelli, Ivano; Mounet, Nicolas; Marzari, Nicola Journal: Npj computational materials Issue: Volume 4:issue 1(2018) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
34. Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional. (December 2018) Authors: Chakraborty, Arup; Dixit, Mudit; Aurbach, Doron; Major, Dan Journal: Npj computational materials Issue: Volume 4:issue 1(2018) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
35. Predicting Dirac semimetals based on sodium ternary compounds. (December 2018) Authors: Peng, Bo; Yue, Changming; Zhang, Hao; Fang, Zhong; Weng, Hongming Journal: Npj computational materials Issue: Volume 4:issue 1(2018) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
36. Predicting the structure and stability of titanium oxide electrides. (December 2018) Authors: Zhong, Xin; Xu, Meiling; Yang, Lili; Qu, Xin; Yang, Lihua; Zhang, Miao; Liu, Hanyu; Ma, Yanming Journal: Npj computational materials Issue: Volume 4:issue 1(2018) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
37. Publisher Correction: First-principles calculation of intrinsic defect chemistry and self-doping in PbTe. (December 2017) Authors: Goyal, Anuj; Gorai, Prashun; Toberer, Eric; Stevanović, Vladan Journal: Npj computational materials Issue: Volume 3:issue 1(2017) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
38. Quantum effects on dislocation motion from ring-polymer molecular dynamics. (December 2018) Authors: Freitas, Rodrigo; Asta, Mark; Bulatov, Vasily Journal: Npj computational materials Issue: Volume 4:issue 1(2018) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
39. Rethinking phonons: The issue of disorder. (December 2017) Authors: Seyf, Hamid; Yates, Luke; Bougher, Thomas; Graham, Samuel; Cola, Baratunde; Detchprohm, Theeradetch; Ji, Mi-Hee; Kim, Jeomoh; Dupuis, Russell; Lv, Wei; Henry, Asegun Journal: Npj computational materials Issue: Volume 3:issue 1(2017) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
40. Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential. (December 2018) Authors: Maresca, Francesco; Dragoni, Daniele; Csányi, Gábor; Marzari, Nicola; Curtin, William Journal: Npj computational materials Issue: Volume 4:issue 1(2018) Page Start: 1 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗