Articles with public access mandates - Haowei PengLearn more
Available somewhere: 30
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
J Sun, RC Remsing, Y Zhang, Z Sun, A Ruzsinszky, H Peng, Z Yang, ...
Nature chemistry 8 (9), 831-836, 2016
Mandates: US National Science Foundation, US Department of Energy
SCAN+rVV10: A promising van der Waals density functional
H Peng, ZH Yang, J Sun, JP Perdew
arXiv preprint arXiv:1510.05712, 2015
Mandates: US Department of Energy
Understanding band gaps of solids in generalized Kohn–Sham theory
JP Perdew, W Yang, K Burke, Z Yang, EKU Gross, M Scheffler, ...
Proceedings of the National Academy of Sciences 114 (11), 2801-2806, 2017
Mandates: US Department of Energy, German Research Foundation
Energetics of MnO2 polymorphs in density functional theory
DA Kitchaev, H Peng, Y Liu, J Sun, JP Perdew, G Ceder
Physical Review B 93 (4), 045132, 2016
Mandates: US Department of Energy
Efficient first-principles prediction of solid stability: Towards chemical accuracy
Y Zhang, DA Kitchaev, J Yang, T Chen, ST Dacek, RA Sarmiento-Pérez, ...
Npj Computational Materials 4 (1), 1-6, 2018
Mandates: US Department of Energy, US Department of Defense, German Research Foundation
A computational framework for automation of point defect calculations
A Goyal, P Gorai, H Peng, S Lany, V Stevanović
Computational Materials Science 130, 1-9, 2017
Mandates: US National Science Foundation, US Department of Energy
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
Z Yang, H Peng, J Sun, JP Perdew
Physical Review B 93 (20), 205205, 2016
Mandates: US National Science Foundation, US Department of Energy
Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials
H Peng, JP Perdew
Physical Review B 95 (8), 081105(R), 2017
Mandates: US Department of Energy
Convergence of density and hybrid functional defect calculations for compound semiconductors
H Peng, DO Scanlon, V Stevanovic, J Vidal, GW Watson, S Lany
Physical Review B 88 (11), 115201, 2013
Mandates: Science Foundation Ireland, UK Engineering and Physical Sciences Research …
Giant Gating Tunability of Optical Refractive Index in Transition Metal Dichalcogenide Monolayers
Y Yu, Y Yu, L Huang, H Peng, L Xiong, L Cao
Nano Letters 17, 3613-3618, 2017
Mandates: US National Science Foundation, US Department of Energy
Trade‐offs in thin film solar cells with layered chalcostibite photovoltaic absorbers
AW Welch, LL Baranowski, H Peng, H Hempel, R Eichberger, T Unold, ...
Advanced Energy Materials 7 (11), 1601935, 2017
Mandates: US Department of Energy
Redox properties of birnessite from a defect perspective
H Peng, IG McKendry, R Ding, AC Thenuwara, Q Kang, SL Shumlas, ...
Proceedings of the National Academy of Sciences 114 (36), 9523-9528, 2017
Mandates: US National Science Foundation, US Department of Energy, US National …
Design of Semiconducting Tetrahedral Mn1−xZnxO Alloys and Their Application to Solar Water Splitting
H Peng, PF Ndione, DS Ginley, A Zakutayev, S Lany
Physical Review X 5 (2), 021016, 2015
Mandates: US Department of Energy
Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors
A Patra, H Peng, J Sun, JP Perdew
Physical Review B 100 (3), 035442, 2019
Mandates: US National Science Foundation, US Department of Energy
Synergy of van der Waals and self-interaction corrections in transition metal monoxides
H Peng, JP Perdew
Physical Review B 96 (10), 100101(R), 2017
Mandates: US Department of Energy
Effect of extended strain fields on point defect phonon scattering in thermoelectric materials
BR Ortiz, H Peng, A Lopez, PA Parilla, S Lany, ES Toberer
Physical Chemistry Chemical Physics 17 (29), 19410-19423, 2015
Mandates: US Department of Energy
Novel phase diagram behavior and materials design in heterostructural semiconductor alloys
AM Holder, S Siol, PF Ndione, H Peng, AM Deml, BE Matthews, ...
Science Advances 3 (6), e1700270, 2017
Mandates: US Department of Energy
Systematic Doping of Cobalt into Layered Manganese Oxide Sheets Substantially Enhances Water Oxidation Catalysis
IG McKendry, AC Thenuwara, SL Shumlas, H Peng, YV Aulin, ...
Inorganic chemistry 57 (2), 557-564, 2018
Mandates: US National Science Foundation, US Department of Energy, US National …
Water Oxidation Catalyzed by Cobalt Oxide Supported on the Mattagamite Phase of CoTe2
IG McKendry, AC Thenuwara, J Sun, H Peng, JP Perdew, DR Strongin, ...
ACS Catalysis 6 (11), 7393-7397, 2016
Mandates: US Department of Energy
Characterization of defects in copper antimony disulfide
FW de Souza Lucas, H Peng, S Johnston, PC Dippo, S Lany, LH Mascaro, ...
Journal of Materials Chemistry A, 2017
Mandates: US Department of Energy
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