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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 96
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Issue DateTitleAuthor(s)
21-Nov-2018Data for Overcoming the Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density FittingMalone, Fionn D.; Shuai, Zhang; Miguel, Morales. A
8-Nov-2018Surface Mass Diffusion on bcc(011) Planes; V, Nb, Ta and MoOndrejcek, Michal; Rajappan, Mahesh; Swiech, Wacek
15-Oct-2018Dateset for "Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide"Zhang, Shuai; Malone, Fionn D.; Morales, Miguel A.
15-Sep-2018Heat capacity of Mg3Sb2, Mg3Bi2 and their alloysAgne, Matthias; Imasato, Kazuki; Anand, Shashwat; Lee, Kathleen; Bux, Sabah; Zevalkink, Alex; Rettie, Alexander; Chung, Duck; Kanatzidis, Mercouri; Snyder, G. Jeffrey
16-Aug-2018Thermal Conductivity, Heat Capacity, and Elastic Constants of Water-Soluble Polymers and Polymer BlendsXie, Xu; Li, Dongyao; Tsai, Tsung-Han; Liu, Jun; Braun, Paul V.; Cahill, David G.
19-Jul-2018Dataset for An efficient hybrid orbital representation for quantum Monte Carlo calculationsLuo, Ye; Esler, Kenneth P.; Kent, Paul R. C.; Shulenburger, Luke
10-Jul-2018First-principles calculations of hcp and rocksalt TiX (X=C,N) systemsGunda, Naga Sri Harsha; Van der Ven, Anton
30-Jun-2018Hot-electron mediated ion diffusion in proton-irradiated magnesium oxideLee, Cheng-Wei; Schleife, André
25-Jun-2018Data set for "Non-destructive characterization of subsurface residual stress fields and correlation with microstructural conditions in a shot-peened Inconel component"Park, Jun-Sang; Yildizli, Kemal; Demir, Eralp; Dawson, Paul; Matthew, Miller
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
Datasets in Collection (sorted by Submit Date in Descending order): 21 to 40 of 96
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