(1) Reliable electrochemical phase diagrams of magnetic transition metals and their complex compounds from ab-initio high-throughput calculations, npj Materials Degradation, 2019, 第 1 作者
(2) Modelling corrosion with first-principles electrochemical phase diagrams, Annual Review of Materials Research 49, 2019, 第 1 作者
(3) Thermodynamics and kinetics of oxygen adatom on pristine and functionalized graphene: Insight gained for their anticorrosion, Phys. Chem. Chem. Phys. 21, 12121-12129, 2019, 第 5 作者
(4) Chemical optimization towards superior electrocatalysis of Janus 1T-MoSX (X = O, Se, Te) for hydrogen evolution: Small composition tuning makes big difference, Electrochimica Acta 310, 153-161, 2019, 通讯作者
(5) Multifunctional two-dimensional semiconductors SnP3: Universal mechanism of layer-dependent electronic phase transition, Journal of Physics: Condensed Matter 30, 475702, 2018, 第 3 作者
(6) Localized symmetry breakdown induced controllable isotropic thermal expansion in nano-scale framework, Journal of American Chemistry Society, 2018, 第 4 作者
(7) Structure dependent phase stability and thermal expansion of Ruddlesden-Popper strontium titanates, Chemistry of Materials 30, 7100-7110, 2018, 第 1 作者
(8) Robust and pristine topological Dirac semimetal phase in pressured two-dimensional black phosphorous, Journal of Physical Chemistry C 121, 20931-20936, 2017, 第 3 作者
(9) Role of 2D and 3D defects on the reduction of LaNiO3 nanoparticles for catalysis, Scientific Reports 7, 10080, 2017, 第 3 作者
(10) Improved electrochemical phase diagrams from theory and experiment: The Ni-water system and its complex compounds, Journal of Physical Chemistry C 121, 9782–9789, 2017, 第 1 作者
(11) Electrochemical phase diagrams of Ni from ab initio simulations: role of exchange interactions on accuracy, Journal of Physics: Condensed Matter 29, 475501, 2017, 第 1 作者
(12) Stable MoSi2 nanofilms with tunable and high metallicity, Physical Review Materials 1, R063001, 2017, 第 1 作者
(13) From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium-transition metal alloys, Acta Materialia 113, 311–319, 2016, 第 1 作者
(14) An efficient ab-initio quasiharmonic approach for the thermodynamics of solids, Comput. Mater. Sci. 120, 84-93, 2016, 第 1 作者
(15) Tunable negative thermal expansion in layered perovskites from quasi-two-dimensional vibrations, Physical Review Letters 117, 115901, 2016, 第 1 作者