Infrared reflectance spectrum of BN calculated from first principles Y Cai, L Zhang, Q Zeng, L Cheng, Y Xu
Solid state communications 141 (5), 262-266, 2007
114 2007 Systematic search for low-enthalpy s p 3 carbon allotropes using evolutionary metadynamics Q Zhu, Q Zeng, AR Oganov
Physical Review B 85 (20), 201407, 2012
93 2012 Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study S Yu, Q Zeng, AR Oganov, G Frapper, L Zhang
Physical Chemistry Chemical Physics 17 (17), 11763-11769, 2015
77 2015 Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study H Li, L Zhang, Q Zeng, J Wang, L Cheng, H Ren, K Guan
Computational Materials Science 49 (4), 814-819, 2010
70 2010 Structural, elastic and electronic properties of transition metal carbides TMC (TM= Ti, Zr, Hf and Ta) from first-principles calculations H Li, L Zhang, Q Zeng, K Guan, K Li, H Ren, S Liu, L Cheng
Solid state communications 151 (8), 602-606, 2011
64 2011 Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure Q Zeng, J Peng, AR Oganov, Q Zhu, C Xie, X Zhang, D Dong, L Zhang, ...
Physical Review B 88, 214107, 2013
49 2013 Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides Q Zeng, AR Oganov, AO Lyakhov, C Xie, X Zhang, J Zhang, Q Zhu, B Wei, ...
Acta Crystallographica Section C: Structural Chemistry 70 (2), 76-84, 2014
45 2014 Transition metal atoms pathways on rutile TiO2 (110) surface: Distribution of Ti3+ states and evidence of enhanced peripheral charge accumulation Y Cai, Z Bai, S Chintalapati, Q Zeng, YP Feng
The Journal of chemical physics 138 (15), 154711, 2013
40 2013 Theoretical investigation for the active‐to‐passive transition in the oxidation of silicon carbide J Wang, L Zhang, Q Zeng, GL Vignoles, A Guette
Journal of the American Ceramic Society 91 (5), 1665-1673, 2008
40 2008 First-principles study of vibrational and dielectric properties of β− Si 3 N 4 Y Cai, L Zhang, Q Zeng, L Cheng, Y Xu
Physical Review B 74 (17), 174301, 2006
40 2006 Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen Mgx y S Yu, B Huang, Q Zeng, AR Oganov, L Zhang, G Frapper
The Journal of Physical Chemistry C 121 (21), 11037-11046, 2017
39 2017 Thermodynamics of the gas-phase reactions in chemical vapor deposition of silicon carbide with methyltrichlorosilane precursor J Deng, K Su, X Wang, Q Zeng, L Cheng, Y Xu, L Zhang
Theoretical Chemistry Accounts 122 (1-2), 1, 2009
39 2009 Evaluation of the Thermodynamic Data of Q Zeng, K Su, L Zhang, Y Xu, L Cheng, X Yan
Journal of physical and chemical reference data 35 (3), 1385-1390, 2006
39 2006 First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (TM=Ti, Zr and Hf) H Li, L Zhang, Q Zeng, H Ren, K Guan, Q Liu, L Cheng
Solid State Communications 151 (1), 61-66, 2011
38 2011 Adsorption of atomic and molecular oxygen on 3C-SiC(111) and J Wang, L Zhang, Q Zeng, GL Vignoles, L Cheng, A Guette
Physical Review B 79 (12), 125304, 2009
38 2009 Attractive Xe–Li interaction in Li-decorated clusters S Pan, S Jalife, J Romero, A Reyes, G Merino, PK Chattaraj
Computational and Theoretical Chemistry 1021, 62-69, 2013
33 * 2013 Preparation and oxidation resistance of 2D C/SiC composites modified by partial boron carbide self-sealing matrix Y Liu, L Zhang, L Cheng, XLW Yang, W Zhang, Y Xu, Q Zeng
Materials Science and Engineering: A 498 (1-2), 430-436, 2008
33 2008 Exploring the real ground-state structures of molybdenum dinitride S Yu, B Huang, X Jia, Q Zeng, AR Oganov, L Zhang, G Frapper
The Journal of Physical Chemistry C 120 (20), 11060-11067, 2016
32 2016 Diverse chemistry of stable hydronitrogens, and implications for planetary and materials sciences GR Qian, H Niu, CH Hu, AR Oganov, Q Zeng, HY Zhou
Scientific reports 6, 25947, 2016
31 2016 Simulated three-dimensional transient temperature field during aircraft braking for C/SiC composite brake disc C Zhang, L Zhang, Q Zeng, S Fan, L Cheng
Materials & Design 32 (5), 2590-2595, 2011
31 2011 
Artem R. OganovSkolkovo Institute of Science and Technology, RussiaEmail verificata su skoltech.ru
