Publications

66. Yoon, S., Park, C., Hassan, M., Chung, Y.G.*
"Integrated approach to high-throughput computational screening of metal-organic frameworks for CH4/CO2 separation under humid condition"

65. Chen, Y., Lee, T., Kim, D.W.,  Hong, C.S., Chung, Y.G.*
"In silico design and screening of porous aromatic frameworks for energy storage applications"

64. Yoon, S., Lee, J., Hassan, M., Chung, Y.G.*

"Integrated material and process modeling of CALF-20 and its variant for low-concentration CO2 capture under humid condition"

63. Yoon, S.#, Jung, J.H.#, Zhao, G., Lee, K.B.*, Chung, Y.G.*

"Optimizing the performance of CO-selective Cu(I)-loaded porous carbons: a combined experimental and pressure swing adsorption modeling"

62. Chen, Y., Zhao, G., Lin, L.C.*, Chung, Y.G.*

"Quantitative characterization of defects in metal-organic frameworks using nitrogen isotherm" 

61. Zhao, G., Brabson, L., Chheda, S., Coudert, F.x., Haranczyk, M, Huang, J., Kim, H., Kulik, H.J., Liu, K., Mochida, K., Moosavi, M., Pham, T., Prena, P., Sholl, D.S., Siepmann, J.I., Snurr, R.Q., Terrones, G., Yoon, S., Zoubritzky, L., Chung, Y.G.*

"CoRE MOF 2024: a highly curated experimental metal-organic framework database with machine-learned features for integrated material-process screening"

60. Hassan, M., Yoon, S., Bae, Y.S., Yi, K.B., Koh, D.Y., Hong, C.S., Lee, K.B.*, Chung, Y.G.*

"BreakLab: a collection of user-friendly tools for modeling fixed-bed adsorber and reactor"

59. Chen, Y., Zhao, G., Yoon, S., Habibi, P., Li, S., Hong, C.S., 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"

58. Chung, Y.G.*; Chen Y.
Comments on "Formation of a super-dense hydrogen monolayer on mesoporous silica"

57. Yoon, S.#; Ga, S.#; Park, J.#; Mun, H.; 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"

56. 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"

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)

• • Media Coverage: [부산일보], [연합뉴스], [CNB 뉴스], [Northwestern Engineering News], [University College London Chemical Engineering News]

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)