| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1116 | 2016 |
| Mj vansetten, v. van speybroeck, jm wills, jr yates, gx zhang, s. cottenier, reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Bjorkman, P Blaha, S Blugel, V Blum, ... Science 351, 1415ŰU1481, 2016 | 491* | 2016 |
| Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response W Liu, VG Ruiz, GX Zhang, B Santra, X Ren, M Scheffler, A Tkatchenko New Journal of Physics 15 (5), 053046, 2013 | 201 | 2013 |
| Van der Waals interactions in ionic and semiconductor solids GX Zhang, A Tkatchenko, J Paier, H Appel, M Scheffler Physical review letters 107 (24), 245501, 2011 | 196 | 2011 |
| Performance of various density-functional approximations for cohesive properties of 64 bulk solids GX Zhang, AM Reilly, A Tkatchenko, M Scheffler New Journal of Physics 20 (6), 063020, 2018 | 195 | 2018 |
| In-situ release of phosphorus combined with rapid surface reconstruction for Co–Ni bimetallic phosphides boosting efficient overall water splitting H Chu, P Feng, B Jin, G Ye, S Cui, M Zheng, GX Zhang, M Yang Chemical Engineering Journal 433, 133523, 2022 | 70 | 2022 |
| Graphite N–C–P dominated three-dimensional nitrogen and phosphorus co-doped holey graphene foams as high-efficiency electrocatalysts for Zn–air batteries L Ge, D Wang, P Yang, H Xu, L Xiao, GX Zhang, X Lu, Z Duan, F Meng, ... Nanoscale 11 (36), 17010-17017, 2019 | 51 | 2019 |
| The dual-nitrogen-source strategy to modulate a bifunctional hybrid Co/Co–N–C catalyst in the reversible air cathode for Zn-air batteries D Wang, P Yang, H Xu, J Ma, L Du, GX Zhang, R Li, Z Jiang, Y Li, J Zhang, ... Journal of Power Sources 485, 229339, 2021 | 49 | 2021 |
| Electrodynamic response and stability of molecular crystals B Schatschneider, JJ Liang, AM Reilly, N Marom, GX Zhang, ... Physical Review B 87 (6), 060104, 2013 | 45 | 2013 |
| First-principles investigation of stability and structural properties of the BaTiO3 (110) polar surface Y Xie, H Yu, G Zhang, H Fu, J Sun The Journal of Physical Chemistry C 111 (17), 6343-6349, 2007 | 45 | 2007 |
| Electroreduction of CO2 on Cu Clusters: The Effects of Size, Symmetry, and Temperature YF Bu, M Zhao, GX Zhang, X Zhang, W Gao, Q Jiang ChemElectroChem 6 (6), 1831-1837, 2019 | 39 | 2019 |
| Lattice dynamics investigation of different transition behaviors of cubic BaTiO3 and SrTiO3 by first-principles calculations Y Xie, H Yu, G Zhang, H Fu Journal of Physics: Condensed Matter 20 (21), 215215, 2008 | 39 | 2008 |
| Single metal atoms regulated flexibly by a 2D InSe substrate for CO 2 reduction electrocatalysts CX Zhao, GX Zhang, W Gao, Q Jiang Journal of materials chemistry A 7 (14), 8210-8217, 2019 | 28 | 2019 |
| Science 351, aad3000 (2016) K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Crossref, ISI, 0 | 28 | |
| A first-principles investigation of the stabilities and electronic properties of SrZrO3 (1 1 0)(1× 1) polar terminations H Chen, Y Xie, G Zhang, H Yu Journal of Physics: Condensed Matter 26 (39), 395002, 2014 | 23 | 2014 |
| First‐principles calculations of the stability and electronic properties of the PbTiO3 (110) polar surface GX Zhang, Y Xie, HT Yu, HG Fu Journal of computational chemistry 30 (12), 1785-1798, 2009 | 22 | 2009 |
| Surface modification of Li1.2Mn0.54Ni0.13Co0.13O2 via an ionic conductive LiV3O8 as a cathode material for Li-ion batteries CS Xu, HT Yu, CF Guo, Y Xie, N Ren, TF Yi, GX Zhang Ionics 25, 4567-4576, 2019 | 12 | 2019 |
| A first-principles investigation into the ferroelectric and antiferrodistortive instabilities of cubic SrTiO3 Y Xie, H Fu, H Yu, G Zhang, J Sun Journal of Physics: Condensed Matter 19 (50), 506213, 2007 | 11 | 2007 |
| Machine learning-facilitated multiscale imaging for energy materials GX Zhang, Y Song, W Zhao, H An, J Wang Cell Reports Physical Science 3 (9), 2022 | 10 | 2022 |
| Compositional engineering of perovskites with machine learning J Laakso, M Todorović, J Li, GX Zhang, P Rinke Physical Review Materials 6 (11), 113801, 2022 | 9 | 2022 |
Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-Gesellschaft and IRIS-Adlershof of HU BerlinVerified email at fhi-berlin.mpg.de
