| Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations H Fang, P Kamakoti, J Zang, S Cundy, C Paur, PI Ravikovitch, DS Sholl The Journal of Physical Chemistry C 116 (19), 10692-10701, 2012 | 149 | 2012 |
| Recent developments in first-principles force fields for molecules in nanoporous materials H Fang, H Demir, P Kamakoti, DS Sholl Journal of Materials Chemistry A 2 (2), 274-291, 2014 | 135 | 2014 |
| Probing the spatial proximities among acid sites in dealuminated HY zeolite by solid-state NMR spectroscopy S Li, SJ Huang, W Shen, H Zhang, H Fang, A Zheng, SB Liu, F Deng The Journal of Physical Chemistry C 112 (37), 14486-14494, 2008 | 121 | 2008 |
| Acidic Strengths of Brønsted and Lewis Acid Sites in Solid Acids Scaled by 31P NMR Chemical Shifts of Adsorbed Trimethylphosphine Y Chu, Z Yu, A Zheng, H Fang, H Zhang, SJ Huang, SB Liu, F Deng The Journal of Physical Chemistry C 115 (15), 7660-7667, 2011 | 104 | 2011 |
| Extra-framework aluminium species in hydrated faujasite zeolite as investigated by two-dimensional solid-state NMR spectroscopy and theoretical calculations S Li, A Zheng, Y Su, H Fang, W Shen, Z Yu, L Chen, F Deng Physical Chemistry Chemical Physics 12 (15), 3895-3903, 2010 | 100 | 2010 |
| First principles derived, transferable force fields for CO 2 adsorption in Na-exchanged cationic zeolites H Fang, P Kamakoti, PI Ravikovitch, M Aronson, C Paur, DS Sholl Physical Chemistry Chemical Physics 15 (31), 12882-12894, 2013 | 97 | 2013 |
| Theoretical investigation of the effects of the zeolite framework on the stability of carbenium ions H Fang, A Zheng, J Xu, S Li, Y Chu, L Chen, F Deng The Journal of Physical Chemistry C 115 (15), 7429-7439, 2011 | 93 | 2011 |
| 13C Chemical Shift of Adsorbed Acetone for Measuring the Acid Strength of Solid Acids: A Theoretical Calculation Study H Fang, A Zheng, Y Chu, F Deng The Journal of Physical Chemistry C 114 (29), 12711-12718, 2010 | 71 | 2010 |
| Identification of High-CO2-Capacity Cationic Zeolites by Accurate Computational Screening H Fang, A Kulkarni, P Kamakoti, R Awati, PI Ravikovitch, DS Sholl Chemistry of Materials 28 (11), 3887-3896, 2016 | 63 | 2016 |
| Acidity of sulfated tin oxide and sulfated zirconia: A view from solid-state NMR spectroscopy H Yu, H Fang, H Zhang, B Li, F Deng Catalysis Communications 10 (6), 920-924, 2009 | 53 | 2009 |
| Influence of acid strength on the reactivity of alkane activation on solid acid catalysts: a theoretical calculation study Y Chu, B Han, H Fang, A Zheng, F Deng Microporous and Mesoporous Materials 151, 241-249, 2012 | 49 | 2012 |
| New insights into the effects of acid strength on the solid acid-catalyzed reaction: theoretical calculation study of olefinic hydrocarbon protonation reaction H Fang, A Zheng, S Li, J Xu, L Chen, F Deng The Journal of Physical Chemistry C 114 (22), 10254-10264, 2010 | 46 | 2010 |
| Significant temperature dependence of the isosteric heats of adsorption of gases in zeolites demonstrated by experiments and molecular simulations AS Hyla, H Fang, SE Boulfelfel, G Muraro, C Paur, K Strohmaier, ... The Journal of Physical Chemistry C 123 (33), 20405-20412, 2019 | 26 | 2019 |
| First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites H Fang, R Awati, SE Boulfelfel, PI Ravikovitch, DS Sholl The Journal of Physical Chemistry C 122 (24), 12880-12891, 2018 | 26 | 2018 |
| Understanding dealumination mechanisms in protonic and cationic zeolites J Sun, H Fang, PI Ravikovitch, DS Sholl The Journal of Physical Chemistry C 124 (1), 668-676, 2019 | 22 | 2019 |
| Adsorbent materials and methods of adsorbing carbon dioxide PI Ravikovitch, D Sholl, C Paur, KG Strohmaier, H Fang, AR Kulkarni, ... US Patent 10,744,449, 2020 | 21 | 2020 |
| Effect of Humidity on the Sorption of H2S from Multicomponent Acid Gas Streams on Silica-Supported Sterically Hindered and Unhindered Amines CN Okonkwo, H Fang, DS Sholl, JE Leisen, CW Jones ACS Sustainable Chemistry & Engineering 8 (27), 10102-10114, 2020 | 21 | 2020 |
| A Strong Test of Atomically Detailed Models of Molecular Adsorption in Zeolites Using Multilaboratory Experimental Data for CO2 Adsorption in Ammonium ZSM-5 H Fang, J Findley, G Muraro, PI Ravikovitch, DS Sholl The Journal of Physical Chemistry Letters 11 (2), 471-477, 2019 | 21 | 2019 |
| First-principles study of electronic and optical properties of ternary compounds AuBX2 (X= S, Se, Te) and AuMTe2 (M= Al, In, Ga) MS Yaseen, J Sun, H Fang, G Murtaza, DS Sholl Solid State Sciences 111, 106508, 2021 | 20 | 2021 |
| Predictions of Hg0 and HgCl2 Adsorption Properties in UiO-66 from Flue Gas Using Molecular Simulations H Tang, H Fang, Y Duan, DS Sholl The Journal of Physical Chemistry C 123 (10), 5972-5979, 2019 | 17 | 2019 |
