| When Density Functional Approximations Meet Iron Oxides Y Meng, XW Liu, CF Huo, WP Guo, DB Cao, Q Peng, A Dearden, X Gonze, ... Journal of Chemical Theory and Computation 12 (10), 5132-5144, 2016 | 123 | 2016 |
| XO: An extended ONIOM method for accurate and efficient geometry optimization of large molecules W Guo, A Wu, X Xu Chemical Physics Letters 498 (1-3), 203-208, 2010 | 68 | 2010 |
| Stability and Reactivity of Intermediates of Methanol Related Reactions and C–C Bond Formation over H-ZSM-5 Acidic Catalyst: A Computational Analysis Z Wei, YY Chen, J Li, W Guo, S Wang, M Dong, Z Qin, J Wang, H Jiao, ... The Journal of Physical Chemistry C 120 (11), 6075-6087, 2016 | 66 | 2016 |
| Controllable deposition of Pt nanoparticles into a KL zeolite by atomic layer deposition for highly efficient reforming of n-heptane to aromatics D Xu, B Wu, P Ren, S Wang, C Huo, B Zhang, W Guo, L Huang, X Wen, ... Catalysis Science & Technology 7 (6), 1342-1350, 2017 | 56 | 2017 |
| A theoretical investigation into the thiophene-cracking mechanism over pure Brønsted acidic zeolites B Li, W Guo, S Yuan, J Hu, J Wang, H Jiao Journal of Catalysis 253 (1), 212-220, 2008 | 44 | 2008 |
| XO: An extended ONIOM method for accurate and efficient modeling of large systems W Guo, A Wu, IY Zhang, X Xu Journal of computational chemistry 33 (27), 2142-2160, 2012 | 43 | 2012 |
| A DFT study on the distributions of Al and Brönsted acid sites in zeolite MCM-22 Y Li, W Guo, W Fan, S Yuan, J Li, J Wang, H Jiao, T Tatsumi Journal of Molecular Catalysis A: Chemical 338 (1-2), 24-32, 2011 | 43 | 2011 |
| Nonfitting protein–ligand interaction scoring function based on first‐principles theoretical chemistry methods: Development and application on kinase inhibitors L Rao, IY Zhang, W Guo, L Feng, E Meggers, X Xu Journal of computational chemistry 34 (19), 1636-1646, 2013 | 42 | 2013 |
| Copper deposition and growth over ZnO nonpolar (1010) and (1120) surfaces: a density functional theory study J Hu, WP Guo, XR Shi, BR Li, J Wang The Journal of Physical Chemistry C 113 (17), 7227-7235, 2009 | 42 | 2009 |
| Coal ash fusion properties from molecular dynamics simulation: the role of calcium oxide X Dai, J Bai, Q Huang, Z Liu, X Bai, CT Lin, W Li, W Guo, X Wen, S Du Fuel 216, 760-767, 2018 | 39 | 2018 |
| Morphology control of K2O promoter on Hägg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition S Zhao, XW Liu, CF Huo, XD Wen, W Guo, D Cao, Y Yang, YW Li, J Wang, ... Catalysis Today 261, 93-100, 2016 | 39 | 2016 |
| Morphology control of K 2 O promoter on Hägg carbide (χ-Fe 5 C 2) under Fischer–Tropsch synthesis condition S Zhao, XW Liu, CF Huo, XD Wen, W Guo, D Cao, Y Yang, YW Li, J Wang, ... Catalysis Today 261, 93-100, 2016 | 39 | 2016 |
| Formation of Acrylates from Ethylene and CO2 on Ni Complexes: A Mechanistic Viewpoint from a Hybrid DFT Approach W Guo, C Michel, R Schwiedernoch, R Wischert, X Xu, P Sautet Organometallics 33 (22), 6369-6380, 2014 | 39 | 2014 |
| Mechanism of Graphene Formation via Detonation Synthesis: a DFTB Nanoreactor Approach T Lei, W Guo, Q Liu, H Jiao, DB Cao, B Teng, YW Li, X Liu, XD Wen Journal of chemical theory and computation 15 (6), 3654-3665, 2019 | 32 | 2019 |
| Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study K Lu, CF Huo, Y He, J Yin, J Liu, Q Peng, WP Guo, Y Yang, YW Li, ... The Journal of Physical Chemistry C 122 (40), 23191-23199, 2018 | 32 | 2018 |
| Rational Design of Hydrogen-Donor Solvents for Direct Coal Liquefaction P Hou, Y Zhou, W Guo, P Ren, Q Guo, H Xiang, YW Li, XD Wen, Y Yang Energy & Fuels 32 (4), 4715-4723, 2018 | 31 | 2018 |
| Hunting the Correlation between Fe5C2 Surfaces and Their Activities on CO: The Descriptor of Bond Valence Y He, P Zhao, Y Meng, W Guo, Y Yang, YW Li, CF Huo, XD Wen The Journal of Physical Chemistry C 122 (5), 2806-2814, 2018 | 28 | 2018 |
| CO Direct versus H-Assisted Dissociation on Hydrogen Coadsorbed χ-Fe5C2 Fischer–Tropsch Catalysts Y He, P Zhao, J Yin, W Guo, Y Yang, YW Li, CF Huo, XD Wen The Journal of Physical Chemistry C 122 (36), 20907-20917, 2018 | 27 | 2018 |
| The structure–activity relationship of Fe nanoparticles in CO adsorption and dissociation by reactive molecular dynamics simulations K Lu, CF Huo, Y He, WP Guo, Q Peng, Y Yang, YW Li, XD Wen Journal of Catalysis 374, 150-160, 2019 | 25 | 2019 |
| Visiting CH4 formation and C1+ C1 couplings to tune CH4 selectivity on Fe surfaces J Yin, Y He, X Liu, X Zhou, CF Huo, W Guo, Q Peng, Y Yang, H Jiao, ... Journal of Catalysis 372, 217-225, 2019 | 21 | 2019 |
Xin XuDepartment of Chemistry, Fudan UniveristyVerified email at fudan.edu.cn
