publications

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Selected Publications

Digital Materials Intelligence

• AIM: A User-friendly GUI Workflow program for Isotherm Fitting, Mixture Prediction, Isosteric Heat of Adsorption Estimation, and Breakthrough Simulation
  Computer Physics Communication (2026)

• Multiscale, Techno-economic Evaluation of Isoreticular Series of CALF-20 for Biogas Upgrading using a Pressure/Vacuum Swing Adsorption (PVSA) Process
  Molecular Systems Design & Engineering (2026)

• Progress toward the computational discovery of new MOF adsorbents for energy applications
  Nature Energy (2024) (review article)

• Discovery of High-Performing Metal-Organic Frameworks for On-Board Methane Storage and Delivery via LNG–ANG Coupling: High-Throughput Screening, Machine Learning, and Experimental Validation
  Advanced Science (2022)

• High-Throughput Discovery of Ni(IN)2 for Ethane/Ethylene Separation
  Advanced Science (2021)

• Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation
  Chemistry of Materials (2018)

• In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm
  Science Advances (2016)

DATA/AI for Materials & Chemical

• MOFClassifier: A Machine Learning Approach for Validating Computation-Ready Metal–Organic Frameworks
  Journal of the American Chemical Society (2025)

• CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
  Matter (2025)

• PACMAN: A Robust Partial Atomic Charge Predicter for Nanoporous Materials based on Crystal Graph Convolution Networks
  Journal of Chemical Theory and Computation (2024)

• Leveraging Machine Learning to Predict the Atmospheric Lifetime and the Global Warming Potential (GWP) of SF6 Replacement Gases
  Journal of Physical Chemistry A (2024)

• Beyond the BET analysis: The surface area prediction of nanoporous materials using a machine learning method
  Journal of Physical Chemistry Letters (2020)

• Advances, updates, and analytics for the computation-ready, experimental metal-organic framework database: CoRE MOF 2019
  Journal of Chemical & Engineering Data (2019)

• Computation-ready, experimental metal-organic frameworks: A tool to enable high-throughput screening of nanoporous crystals
  Chemistry of Materials (2014)

Adsorption, Diffusion, Reaction Dynamics

• A Master Isotherm Model Approach to Quantify Defects in UiO-66 from Nitrogen Adsorption Isotherms
  Langmuir (2025)

• High Hydrogen Storage in Trigonal Prismatic Monomer-based Highly Porous Aromatic Frameworks
  Advanced Materials (2024)

• Linker-defect assisted catalytic fixation of CO2 in a dual-linker metal-organic framework
  Reaction Kinetics, Mechanisms and Catalysis (2024)

• Defect-engineered MOF-801 for cycloaddition of CO2 with epoxides
  Journal of Materials Chemistry A (2022)

• Brunauer–Emmett–Teller Areas from Nitrogen and Argon Isotherms Are Similar
  Langmuir (2022)

• Surface area determination of porous materials using the Brunauer–Emmett–Teller (BET) method: limitations and improvements
  Journal of Physical Chemistry C (2019)

• How deformation enhances mobility in a polymer glass
  Macromolecules (2012)

• Atomic mobility in strained glass polymers: The role of fold catastrophes on the potential energy surface
  Journal of Polymer Science Part B: Polymer Physics (2012)

*: corresponding author; #: co-first author

68. Wang, Y., Chung, Y.G., Wu, W., Li, W.*, Li, S.*
Bridging the gap between materials and engineering: large-scale screening of metal-organic frameworks for adsorption cooling from device-level
Advanced Energy Materials, in press

67. Hassan, M., Yoon, S., Chen, Y., Kim, P., Yun, H., Kwon, H.T., Bae, Y.S., Yoo, C.Y., Koh, D.Y., Hong, C.S., Lee, K.B., Chung, Y.G.*
AIM: A User-friendly GUI Workflow program for Isotherm Fitting, Mixture Prediction, Isosteric Heat of Adsorption Estimation, and Breakthrough Simulation
Computer Physics Communications, 319, 109944, (2026)

66. Shin, C., Yoon, S., Chung, Y.G.*
Multiscale, Techno-economic Evaluation of Isoreticular Series of CALF-20 for Biogas Upgrading using a Pressure/Vacuum Swing Adsorption (PVSA) Process
Molecular Systems Design & Engineering, in press

65. Chen, Y., Zhao, G., Lin, L.C., Chung, Y.G.*
A Master Isotherm Model Approach to Quantify Defects in UiO-66 from Nitrogen Adsorption Isotherms
Langmuir, 41, 44, 29851–29858, (2025)

64. Yoon, S., Jung, J., Zhao, G., Lee, Y., Lee, K.B.*, Chung, Y.G.*
Techno-economic analysis of Cu(I)-loaded porous carbons for CO separation using pressure/vacuum swing adsorption process
Separation and Purification Technology, 378, 3, 134786 (2025)

63. Zhao, G., Zhao, P., Chung, Y.G.*
MOFClassifier: A Machine Learning Approach for Validating Computation-Ready Metal-Organic Frameworks
Journal of the American Chemical Society, 147, 37, 33343 - 33349, (2025)

62. Liu, Z., Shen, D., Chung, Y.G., Li, W., Li, S.*
Accelerated Discovery of High-Performance MOFs for Water Adsorption Chillers through Molecular Simulation and Machine Learning
Chemical Engineering Journal, 517, 164419, (2025)

61. Jang, M-J., Chen, Y., Choi, J., Seo, H., Chung, Y.G., Koh, D.-Y.*
Enhancing Interchain Interactions in Spirobifluorene-Based Microporous Polyimides for High-Performance Organic Solvent Nanofiltration
Journal of Membrane Science, 733, 124298, (2025)

60. Zhao, G., Brabson, L.M., Chheda, S., Huang, J., Kim, H., Liu, K., Mochida, K., Pham, T.D., Terrones, G.G., Yoon, S., Zoubritzky, L., Coudert, F-X., Haranczyk, M., Kulik, H.J., Moosavi, S.M., Sholl, D.S., Siepmann, J.I., Snurr, R.Q., Chung, Y.G.*
CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
Matter, 8, 102140, (2025)

59. Yoon, S.; Mun, H.;  Ga, S.; Park, J.; I. Lee*, Chung, Y.G.*
Modeling, screening, and techno-economic evaluation of metal-organic frameworks for boil-off gas capture during intercontinental transportation of LNG
Chemical Engineering Journal, 507, 160517 (2025)

58.  Park, H.R., Jang, G., Byun, J.S., Park, Y., Kim, W.I., Lee, S.J., Chung, Y.G., Jung, Y.M., Park, H.S.*
Hierarchically Structured Conductive Lanthanide Metal Organic Framework Nanorods for Ultrastable Flexible Magnesium Ion Capacitors
Advanced Functional Materials, 35, 11, 2417288 (2025)

57. Byun, J.S.; Kim, W.I.; Baek, S.H.; Hao, F.; Kim, H.; Chung, Y.G.; L-X. Li, R. Zhang, Park, H.S.*
Polyoxometalate initiated in-situ conformal coating of multifunctional hybrid artificial layers for high-performance zinc metal anodes
Advanced Functional Materials 35, 10, 2412577 (2025)

56. Chen, Y., Zhao, G., Yoon, S., Habibi, P., Li, S., Hong, C.S.,  Poulumi, D., Moultos, O.A., Vlugt, T.J.H, Chung, Y.G.*
Computational Exploration of Adsorption-based Hydrogen Storage in Mg-alkoxide Functionalized Covalent-Organic Frameworks (COFs): Force-field and Machine Learning Models
ACS Applied Materials & Interfaces,  16, 45, pg. 61995 - 62009, (2024)

55. Yoon, S.#; Hassan, M.#; Chung, Y.G.*
Multiscale computational modeling and process economic optimization of all-silica zeolites for adsorptive separation of ternary (H2S/CO2/CH4) gas mixture
Chemical Engineering Journal 496, 154116 (2024) 

54. Zhao, G.; Chung, Y.G.*
PACMAN: A Robust Partial Atomic Charge Predicter for Nanoporous Materials based on Crystal Graph Convolution Networks
Journal of Chemical Theory and Computation 20, 12, 5352–5367, (2024)

53. Gu, Y.#; Yoon, S.#; Babu, R.; Chung, Y.G.; Park, D.W.*
Linker defect-assisted catalytic fixation of CO2 in a dual-linker metal-organic framework
Reaction Kinetics, Mechanisms, and Catalysis 137, 2197–2213 (2024)

52. Cai, Z.; Li, W.*; Chung, Y.G.; Li, S.; Liang, T.; Wu, T.
Transfer learning-assisted computational screening of metal-organic frameworks and covalent-organic frameworks for the separation of Xe/Kr noble gas
Separation and Purification Technology, 348, 127752, (2024)

51. Kim, D.W.#; Chen, Yu#; Kim, H.; Kim N.; Lee, Y.H.; Oh, H.; Chung, Y.G.*; Hong, C.S.*
High Hydrogen Storage in Trigonal Prismatic Monomer-based Highly Porous Aromatic Frameworks
Advanced Materials, 36, 2401739, (2024)

50. Kang, T.; Nakhanivej, P.; Wang, K.J.; Chen, Y.; Chung, Y.G.; Park, H.S.*
Anion storing, oxygen vacancy incorporated perovskite oxide composites for high-performance aqueous dual ion hybrid supercapacitors
Journal of Energy Chemistry, 94, pg. 646 - 655, (2024)

49. Zhao, G.#; Kim, H.#; Yang, C.W.; Chung, Y.G.*
Leveraging Machine Learning to Predict the Atmospheric Lifetime and the Global Warming Potential (GWP) of SF6 Replacement Gases
Journal of Physical Chemistry A, 128(12), 2399 - 2408,  (2024)

48. Moghadam, P.Z.#; Chung, Y.G.#; Snurr, R.Q.*
Progress toward the computational discovery of new MOF adsorbents for energy applications
Nature Energy, 9, 121–133 (2024)

47. Gu, Y.#; Yoon, S.#; Babu, R.; Cho, S.J.; Chung, Y.G.*; Park, D.W.*
Synthesis and characterization of bimetallic ZnCo-ZIF-71 with defect for an efficient catalytic CO2 conversion
Korean Journal of Chemical Engineering, 41, 749–761, (2024) 

46. Zhao, G.; Chen, Y.; Chung, Y. G.*
High-Throughput, Multiscale Computational Screening of Metal-Organic Frameworks for Xe/Kr Separation with Machine-Learned Parameters
Industrial & Engineering Chemistry Research, 62 (37), 15176 - 15189, (2023)

45. Han, S.#; Lee, S.#; Kim, D.; Seong, J.; Sharma, A.; Lim, J.; Zhao, G.; Chen, Y.; Baek, S. B.; Chung, Y. G.*; Lah, M. S.*
Construction of Chimeric Metal-Organic Frameworks with Symmetry-Mismatched Building Blocks
Chemistry of Materials, 35 (15), 5903 - 5913, (2023)

44. Baek, S. H.; Byun, J. S.; Kim, H. J.; Lee, S. J.; Park, J. M.; Xiong, P.; Chung, Y. G.*; Park, H. S.*
Polyoxometalate–Polymer Hybrid Artificial Layers for Ultrastable and Reversible Zn Metal Anodes
Chemical Engineering Journal, 468, 143644 (2023)

43. Terrones, G.G.; Chen, Y.; Datar, A.; Lin, LC; Kulik, H.J.; Chung, Y.G.*
SESAMI APP: An Accessible Interface for Surface Area Calculation of Materials from Adsorption Isotherms
Journal of Open Source Software, 8 (86), 5429 (2023)

42. Nandy, A.; Yue, S.; Oh, C.; Duan, C.; Terrones, G.G.; Chung, Y.G.; Kulik, H.J.*
A database of ultrastable MOFs reassembled from stable fragments with machine learning models
Matter 6 (5), 1585 - 1603, (2023)

41. Lee, G.H.; Jang E.; Lee, T.; Jeong, Y.; Kim, H.; Lee, S.; Chung, Y.G.; Ha, K.S.; Baik, H.; Jang, H-G.; Cho, S.J.*; Choi, J.K.*
Effective delamination of a layered two-dimensional MCM-22 zeolite: Quantitative insights into the role of the delaminated structure on acid catalytic reactions
Catalysis Today 411, 113856, (2023)

40. Liu, Y.; Shen, D.; Tu,  Z.; Xing, L.; Chung, Y.G.; Li, S.*
Room-Temperature Hydrogen Storage Performance of Metal-Organic Framework/Graphene Oxide Composites by Molecular Simulations
International Journal of Hydrogen Energy 47 (97), 41055-41068, (2022)

39. Lee, S.; Kevlishvili, I.; Kulik, H.J.; Kim, H-T.; Chung, Y.G.*; Koh, D.Y.*
Highly Efficient Bromine Capture and Storage using N-containing Porous Organic Cages
Journal of Materials Chemistry A 10 (46), 24802-24812 (2022)

38. Datar, A.#;  Yoon S.#; Lin L.C.*; Chung, Y.G.*
Brunauer–Emmett–Teller Areas from Nitrogen and Argon Isotherms Are Similar
Langmuir 38 (38), 11631-11640 (2022)

37. Ga, S.; Chung, Y.G.*
Recent advances in software tools for adsorption science and engineering
Molecular Systems Design & Engineering 6, 686 - 701 (2022)

36. Gu, Y.; Bai, A.; Yoon, S.; Chung, Y.G.*; Park, D.W.*
Defect-engineered MOF-801 for cycloaddition of CO2 with epoxides
Journal of Materials Chemistry A  6 (5), 1585 - 1603, (2022)

35.  Kim, S.Y.#;  Han, S.#;  Lee, S.;  Kang, J.H.;  Yoon, S.; Park, W.; Shin, M.W.;  Kim, J.; Chung, Y.G.*; Bae, Y.S.*
Discovery of High-Performing Metal-Organic Frameworks for On-Board Methane Storage and Delivery via LNG–ANG Coupling: High-Throughput Screening, Machine Learning, and Experimental Validation
Advanced Science 9 (21), 2201559, (2022)

34. Kurniawan, D.;  Bai, A.A.; Setiawan, O.; Ostrikov,  K.K; Chung, Y.G.*; Chiang, W.H.*
Microplasma Band Structure Engineering in Graphene Quantum Dots for Sensitive and Wide-Range pH Sensing
ACS Applied Materials & Interfaces 14 (1), 1670-1683 (2022)

33. Cha, J.#; Ga, S.#; Lee, S.; Nam, S.; Bae, Y.S.*; Chung, Y.G.*
Integrated material and process evaluation of metal-organic frameworks database for energy-efficient SF6/N2 separation
Chemical Engineering Journal, 426, 131787 (2021)

32. Yoon, S.; Chung, Y.G.*
Limitation of model-based estimations of the hydrogen adsorption capacities in nanoporous materials: a molecular simulation study
Bulletin of the Korean Chemical Society 42 (11), 1539-1548  (2021)

31. Seo, H.; Yoon, S.; Oh, B.; Chung, Y.G.; Koh, D.Y.*
Shape‐Selective Ultramicroporous Carbon Membranes for Sub‐0.1 nm Organic Liquid Separation
Advanced Science 8 (17), 2004999  (2021)

30. Kang, M.#; Yoon, S.#; Ga, S.#; Kang, D.W.; Han, S.; Choe, J.H.; Kim, H.; Kim, D.W.; Chung, Y.G.*; Hong, C.S.*
High‐Throughput Discovery of Ni(IN)2 for Ethane/Ethylene Separation
Advanced Science 8 (11), 2004940  (2021)

29. Yeh, P.C.#; Yoon, S.#; Kurniawan, D.; Chung, Y.G.*; Chiang, W.H.*
Unraveling the fluorescence quenching of colloidal graphene quantum dots for selective metal ion detection
ACS Applied Nano Materials 4 (6), 5636-5642  (2021)

28 Kwon, H.; Oh, K.C.; Choi, Y.; Chung, Y.G.; Kim, J.*
Development and application of machine learning‐based prediction model for distillation column
International Journal of Intelligent Systems 36 (5), 1970-1997  (2021)

27. Song, D.H.; Kang, J.H.; Park, H.S.; Chung, Y.G.; Song, H.*
Simultaneous Removal of NO and SO2 using Microbubble and Reducing Agent
Clean Technology 27 (4), 341-349  (2021)

26. Datar, A.; Chung, Y.G.*; Lin, L.C.*
Beyond the BET analysis: The surface area prediction of nanoporous materials using a machine learning method
Journal of Physical Chemistry Letters 11 (14), 5412-5417 (2020)

25. Kwon, H.; Oh, K.C.; Chung, Y.G.; Cho, H.; Kim, J.*
Development of machine learning model for predicting distillation column temperature
Applied Chemistry for Engineering 31 (5), 520-525 (2020)

24. Kang, S.; Chung, Y.G.; Kang, J.H.; Song, H.*
CO2 absorption characteristics of amino group functionalized imidazolium-based amino acid ionic liquids
Journal of Molecular Liquids 297, 111825 (2020)

23. Nguyen, C.V.#; Lee, S.#; Chung, Y.G.*; Chiang, W.H.*; Wu, K.C.W.*
Synergistic effect of metal-organic framework-derived boron and nitrogen heteroatom-doped three-dimensional porous carbons for precious-metal-free catalytic reduction of nitroarenes
Applied Catalysis B: Environmental 257, 117888 (2019)

22. Chung, Y.G.#*; Haldoupis, E.#; Bucior, B.J.#; Haranczyk, M.; Lee,  S.; Zhang, H.; Vogiatzis, K.D.; Milisavljevic, M.; Ling, S.; Camp, J.S.; Slater, B.; Siepmann, J.I.*;  Sholl, D.S.*; Snurr, R.Q.*
Advances, updates, and analytics for the computation-ready, experimental metal-organic framework database: CoRE MOF 2019
Journal of Chemical & Engineering Data 64 (12), 5985-5998 (2019)

21. Sturluson, A.; Huynh, M.T.; Kaija, A.R.; Laird, C.; Yoon, S.; Hou, F.; Feng, Z.; Wilmer, C.E.*; Colón, Y.J.*; Chung, Y.G.*; Siderius, D.W.*; Simon, C.M.*
The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation
Molecular Simulation, 45 (14-15), 1082-1121 (2019)

20. Kim, S.I.#; Lee, S.#; Chung, Y.G.*; Bae, Y.S.*
The Origin of p-Xylene Selectivity in a DABCO Pillar-Layered Metal-Organic Framework: A Combined Experimental and Computational Investigation
ACS Applied Materials & Interfaces 11 (34), 31227-31236 (2019)

19. Sinha, P.#; Datar, A.#; Jeong, C.; Deng,  X.; Chung, Y.G.*; Lin, L.C.*
Surface area determination of porous materials using the Brunauer–Emmett–Teller (BET) method: limitations and improvements
Journal of Physical Chemistry C 123 (33), 20195-20209 (2019)

18. Leperi, K.T.#; Chung, Y.G.#; You, F.*; Snurr, R.Q.*
Development of a General Evaluation Metric for Rapid Screening of Adsorbent Materials for Post-combustion CO2 Capture
ACS Sustainable Chemistry & Engineering 7 (13), 11529-11539 (2019)

17. Lee, J.H.; Jeoung, S.; Chung, Y.G.*; Moon, H.R.*
Elucidation of flexible metal-organic frameworks: Research progresses and recent developments
Coordination Chemistry Reviews 389, 161-188 (2019)

16. Choi, G.G.; Kurisingal, J.F.; Chung, Y.G.*; Park, D.W.*
Two-dimensional Zn-stilbene-dicarboxylic acid (SDC) metal-organic frameworks for cyclic carbonate synthesis from CO2 and epoxides
Korean Journal of Chemical Engineering 35, 1373-1379 (2018)

15. Jeong, G.S.; Kathalikkattil, A.C.; Babu, R.; Chung, Y.G.; Park, D.W.*
Cycloaddition of CO2 with epoxides by using an amino-acid-based Cu (II)–tryptophan MOF catalyst
Chinese Journal of Catalysis 39 (1), 63-70

14. Li, S.; Chung, Y.G.; Simon, C.M.; Snurr, R.Q.*
High-Throughput Computational Screening of Multivariate Metal-Organic Frameworks (MTV-MOFs) for CO2 Capture
Journal of Physical Chemistry Letters 8 (24), 6135-6141 (2017)

13. Chung, Y. G.+, Bai, P.+, Haranczyk, M., Leperi, K. T., Li, P., Zhang, H., Wang, T.C., Duerinick, T., You, F., Hupp, J. T., Farha, O. K., Siepmann, J.I., Snurr, R.Q.*
Computational screening of nanoporous materials for hexane and heptane isomer separation
Chemistry of Materials, 29(15), 6315 - 6328 (2017)

12. Li, W.; Rao, Z.; Chung, Y.G.; Li, S.*
The Role of Partial Atomic Charge Assignment Methods on the Computational Screening of Metal‐Organic Frameworks for CO2 Capture under Humid Conditions
ChemistrySelect 2 (29), 9458-9465 (2017)

11. Nazarian, D.; Camp, J.S.; Chung, Y.G.; Snurr, R.Q.; Sholl, D.S.*
Large-scale refinement of metal-organic framework structures using density functional theory
Chemistry of Materials 29 (6), 2521-2528 (2017)

10. Bhin, K.M.; Tharun, J.; Roshan, K.R.; Kim, D.W.; Chung, Y.G.; Park, D.W.*
Catalytic performance of zeolitic imidazolate framework ZIF-95 for the solventless synthesis of cyclic carbonates from CO2 and epoxides
Journal of CO2 Utilization 17, 112-118 (2017)

9. Chung, Y.G.#; Gómez-Gualdrón, D.A.#; Li, P.; Leperi, K.T.; Deria, P.; Zhang, H.; Vermeulen, N.A.; Stoddart, J.F.; You, F.; Hupp, J.T.; Farha, O.K.; Snurr, R.Q.*
In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm
Science Advances, 2 (10), e1600909 (2016)

8. Li S.; Chung, Y.G.; Snurr, R.Q.*
High-Throughput Screening of Metal-Organic Frameworks for CO2 Capture in the Presence of Water
Langmuir 32 (40), 10368-10376 (2016)

7. Deria, P.; Chung, Y.G.; Snurr, R.Q.; Hupp, J.T.*; Farha, O.K*
Water stabilization of Zr 6-based metal-organic frameworks via solvent-assisted ligand incorporation
Chemical Science 6 (9), 5172-5176 (2015)

6. Simon, C.M.; Kim,  J.; Gomez-Gualdron, D.A.; Camp, J.S.; Chung, Y.G.; Martin, R.L.; Mercado, R.; Deem,  M.W.; Gunter, D.; Haranczyk, M.; Sholl, D.S.; Snurr, R.Q.*;  Smit, B.*
The materials genome in action: identifying the performance limits for methane storage
Energy & Environmental Science, 8 (4), 1190-1199 (2015)

5. Chung, Y.G.; Camp, J.; Haranczyk, M.; Sikora, B.J.; Bury, W.; Krungleviciute, V.; Yildirim, T.; Farha, O.K.; Sholl, D.S.*; Snurr, R.Q.*
Computation-ready, experimental metal-organic frameworks: A tool to enable high-throughput screening of nanoporous crystals
Chemistry of Materials 26 (21), 6185-6192, (2014)

4. Chung, Y.G.; Lacks, D.J.*
Atomic mobility in strained glassy polymers: The role of fold catastrophes on the potential energy surface
Journal of Polymer Science Part B: Polymer Physics 50 (24), 1733-1739 (2012)

3. Chung, Y.G.; Lacks, D.J.*
Atomic mobility in a polymer glass after shear and thermal cycles
Journal of Physical Chemistry B 116 (48), 14201-14205 (2012)

2. Chung, Y.G.; Lacks, D.J.*
How deformation enhances mobility in a polymer glass
Macromolecules 45 (10), 4416-4421 (2012)

1. Chung, Y.G.; Lacks, D.J.*
Sheared polymer glass and the question of mechanical rejuvenation
Journal of Chemical Physics 136 (12) (2012)