Hanjun Fang
Hanjun Fang
School of Chemical and Biomolecular Engineering, Georgia Institute of Technology
Verified email at - Homepage
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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