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Chu Han
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Facet-specific stability of ZIF-8 in the presence of acid gases dissolved in aqueous solutions
SH Pang, C Han, DS Sholl, CW Jones, RP Lively
Chemistry of Materials 28 (19), 6960-6967, 2016
1422016
Computational characterization of defects in metal–organic frameworks: Spontaneous and water-induced point defects in ZIF-8
C Zhang, C Han, DS Sholl, JR Schmidt
The journal of physical chemistry letters 7 (3), 459-464, 2016
1382016
Large Negative Thermal Expansion and Anomalous Behavior on Compression in Cubic ReO3-Type AIIBIVF6: CaZrF6 and CaHfF6
JC Hancock, KW Chapman, GJ Halder, CR Morelock, BS Kaplan, ...
Chemistry of Materials 27 (11), 3912-3918, 2015
942015
Synergistic Effects of Water and SO2 on Degradation of MIL-125 in the Presence of Acid Gases
WP Mounfield III, C Han, SH Pang, U Tumuluri, Y Jiao, S Bhattacharyya, ...
The Journal of Physical Chemistry C 120 (48), 27230-27240, 2016
802016
Insights into the stability of zeolitic imidazolate frameworks in humid acidic environments from first-principles calculations
C Han, C Zhang, N Tyminska, JR Schmidt, DS Sholl
The Journal of Physical Chemistry C 122 (8), 4339-4348, 2018
582018
Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations
C Han, RJ Verploegh, DS Sholl
The Journal of Physical Chemistry Letters 9 (14), 4037-4044, 2018
432018
A-Site Cation Substitutions in Strained Y-Doped BaZrO3 Multilayer Films Leading to Fast Proton Transport Pathways
C Aruta, C Han, S Zhou, C Cantoni, N Yang, A Tebano, TL Lee, ...
The Journal of Physical Chemistry C 120 (15), 8387-8391, 2016
252016
Quantitatively predicting impact of structural flexibility on molecular diffusion in small pore metal–organic frameworks—a molecular dynamics study of hypothetical ZIF-8 …
C Han, Y Yang, DS Sholl
The Journal of Physical Chemistry C 124 (37), 20203-20212, 2020
172020
Computational investigation of acid-gas induced degradation mechanism of zeolitic imidazolate frameworks
C Han, C Zhang, N Tyminska, D Sholl, J Schmidt
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017
2017
Facet-Specific Stability of ZIF-8 in the Presence of Acidic Solutions
S Pang, C Han, DS Sholl, CW Jones, RP Lively
25th North American Catalysis Society Meeting, 2017
2017
Negative thermal expansion and other anomalous properties in rock salt ordered mixed metal fluorides M (II) ZrF6 with a ReO3-type structure
J Hancock, C Morelock, L Gallington, K Chapman, G Halder, B Kaplan, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 249, 2015
2015
Density functional theory study of defect energies and space charge distribution at a solid-oxide electrolyte surface
C Han, A Bongiorno
APS March Meeting Abstracts 2014, B34. 010, 2014
2014
Supporting Information: Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-induced Point Defects in ZIF-8
C Zhang, C Han, DS Sholl, JR Schmidt
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