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Open collection for submission of materials-related datasets

Datasets in Collection (sorted by Submit Date in Descending order): 21 to 40 of 87
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Issue DateTitleAuthor(s)
25-Jun-2018Far field high energy diffraction data for "Study of slip activity in a Mg-Y alloy by in situ high energy X-ray diffraction microscopy and elastic viscoplastic self-consistent modeling"Wang, Leyun; Huang, Zhonghe; Wang, Huamiao; Maldar, Alireza; Yi, Sangbong; Park, Jun-Sang; Kenesei, Peter; Lilleodden, Erica; Zeng, Xiaoqin
22-Jun-2018New generation of effective core potentials from correlated calculations: 2nd row elementsBennett, Chandler; Wang, Guangming; Annaberdiyev, Abdulgani; Melton, Cody A.; Shulenburger, Luke; Mitas, Lubos
21-Jun-2018Dataset for Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte CarloShin, Hyeondeok; Benali, Anouar; Luo, Ye; Crabb, Emily; Lopez-Bezanilla, Alejandro; Ratcliff, Laura E.; Jokisaari, Andrea M.; Heinonen, Olle
21-Jun-2018Dataset for "Quantum Monte Carlo calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes"Benali, Anouar; Luo, Ye; Shin, Hyeondeok; Pahls, Dale; Heinonen, Olle
21-Jun-2018Dataset for Nanoscale Control of Oxygen Defects and Metal−Insulator Transition in Epitaxial Vanadium DioxidesSharma, Yogesh; Balachandran, Janakiraman; Sohn, Changhee; Krogel, Jaron T.; Ganesh, Panchapakesan; Collins, Liam; Ievlev, Anton V.; Li, Qian; Gao, Xiang; Balke, Nina; Ovchinnikova, Olga S.; Kalinin, Sergei V.; Heinonen, Olle; Lee, Ho Nyung
23-May-2018Crystallographic character of grain boundaries resistant to hydrogen-assisted fracture in Ni-base alloy 725Hanson, John P.; Bagri, Akbar; Lind, Jonathan; Kenesei, Peter; Suter, Robert M.; Gradečak, Silvija; Demkowicz, Michael J.
22-May-2018Dataset for "New Generation of Effective Core Potentials from Correlated Calculations: 3d Transition Metal Series"Abdulgani, Annaberdiyev; Wang, Guangming; Melton, Cody A.; Shulenburger, Luke; Mitas, Lubos
18-May-2018Database-driven Materials-selection Framework for Semiconductor Heterojunction DesignShapera, Ethan P.; Schleife, André
15-May-2018Environmental Screening Effects in 2D Materials: Renormalization of the Bandgap, Electronic Structure, and Optical Spectra of Few-Layer Black PhosphorusQiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G.
10-May-2018Orbital Symmetry and the Optical Response of Single-Layer MX MonochalcogenidesAntonius, Gabriel; Qiu, Diana Y.; Louie, Steven G.
22-Mar-2018Phase Field Benchmark II DatasetJokisaari, Andrea; Voorhees, Peter; Guyer, Jonathan; Warren, James; Heinonen, Olle
6-Apr-2018QMC Data sets for Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) ComplexesSong, Suhwan; Kim, Min-Cheol; Sim, Eunji; Benali, Anouar; Heinonen, Olle; Burke, Kieron
27-Apr-2018High and low thermal conductivity of amorphous macromoleculesXie, Xu; Yang, Kexin; Li, Dongyao; Tsai, Tsung-Han; Shin, Jungwoo; Braun, Paul V.; Cahill, David G.
25-Apr-2018Dataset for A Variational Approach to Optical Band GapsZhao, Luning; Neuscamman, Eric
18-Apr-2018Vacancy Mediated and Interstitial Solute Transport in Zr from Density Functional Theory CalculationsJain, Abhinav C. P.; Burr, Patrick A.; Trinkle, Dallas R.
18-Apr-2018Phase Behavior and Salt Partitioning in Polyelectrolyte Complex CoacervatesLi, Lu; Srivastava, Samanvaya; Andreev, Marat; Marciel, Amanda B.; de Pablo, Juan J.; Tirrell, Matthew V.
13-Apr-2018GISAXS Data for Polymer Thin Films and GratingsDolejsi, Moshe; Bowen, Alec; de Pablo, Juan; Nealey, Paul
9-Apr-2018A Machine Learning Approach for Engineering Bulk Metallic Glass AlloysWard, Logan; O’Keeffe, Stephanie C.; Stevick, Joesph; Jelbert, Glenton R.; Aykol, Muratahan; Wolverton, Chris
29-Mar-2018Electronic Stopping and Proton Dynamics in InP, GaP, and In0.5Ga0.5P from First PrinciplesLee, Cheng-Wei; Schleife, André
19-Feb-2018Detection of Open Loop Defects in STEM Images of Irradiation-Damaged Alloys – Source Code for Detection and Image DatasetLi, Wei; Field, Kevin G.; Morgan, Dane
Datasets in Collection (sorted by Submit Date in Descending order): 21 to 40 of 87
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