[93] S. Lee et al., 
Discovery of Record-Breaking Metal-Organic Frameworks for Methane Storage using Evolutionary Algorithm and Machine Learning
(Submitted), 2021.

[92] J. Bae et al., 
Topological phase of two-step NaBr nucleation
(Submitted), 2021.

[91] J. Bae et al.,
Unveiling the concentration-dependent morphological instability of NaCl crystals in evaporative droplet crystallizers
(Submitted), 2021.

[90] S. Chong, D.T. Park., J. Kim* 
Exploring Guest-Dependent Photoconductivity in a Donor-Containing Metal-Organic Framework
Journal of Physical Chemistry C (Accepted), 2021.

[89] W. Jung, H. Park, J.S. Jang, D.Y. Kim, D.W. Kim, E. Lim, J.Y. Kim, S. Cho, J. Suk, Y. Kang, I.D. Kim,  J. Kim, M. Wu*, H.T. Jung* 
Polyelemental Nanoparticles as Catalysts for a Li-O2 Battery
ACS Nano (Accepted), 2021.

[88] H. Park, O. Kwon, J. Kim* 
Computational Identification of Connected MOF@COF Materials
Journal of Physical Chemistry C (Accepted), 2021.

[87] S.A. Mohamed,  J. Kim* 
Gas Adsorption Enhancement in Partially Amorphized Metal-Organic Frameworks
Journal of Physical Chemistry C, vol. 125, 4509, 2021.

[86] H. Park, S. Lee, J. Kim* 
Deep Learning-based Initial Guess for Minimum Energy Path Calculations
Korean Journal of Chemical Engineering, vol. 38, 406, 2021.

[85] S. Ga, S. Lee, J. Kim, J.H. Lee*
Isotherm parameter library and evaluation software for CO2 capture sorbents
Computers & Chemical Engineering, vol. 143, 107105, 2020.

[84] S. Ga, S. lee, G. Park, J. Kim, M. Realff, J.H. Lee*
New model for S-shaped isotherm data and its application to process modeling using IAST
Chemical Engineering Journal, 127580, 2020.

[83] H. Cho, S. Hyeon, H. Park, J.Kim*, E.S. Cho* 
Ultra-thin Magnesium Nanosheet for Improved Hydrogen Storage with Fishbone Shaped 1D Carbon Matrix
ACS Applied Energy Materials, vol. 3, 8143, 2020.

[82] S. Chong, S. Lee, B. Kim, J. Kim* 
Applications of Machine Learning in Metal-Organic Frameworks
Coordination Chemistry Reviews, vol. 423, 213487, 2020.

[81] W.T. Koo, Y. Kim, S. Kim, B.L. Suh, S. Savagatrup, J. Kim, S.J. Lee, T. Swager*, I.D. Kim*
Hydrogen Sensors from Ultra-small Bimetallic Nanoparticle Porous Ion Exchange Polymer Composites
Chem, vol. 6, 2746,  2020.

[80] M. Wu, J.Y. Kim, H. Park, D. Kim, K. Cho, E. Lim, O. Chae, S. Choi, Y. Kang, J. Kim*, H.T. Jung*
Understanding reaction pathways in high dielectric electrolyte using beta-Mo2C as a catalyst for Li-CO2 battery 
ACS Applied Materials and Interfaces, vol. 12, 32633, 2020.

[79] J. Jang, H. Jung, S. Chong, D. Kim, J. Kim*, S.O. Kim*, I.D. Kim*
2D materials decorated with ultra-thin and porous graphene oxide for high stability and selective surface activity
Advanced Materials, vol. 32, 202723, 2020.

[78] B. Suh, J. Kim*
Reverse Shape Selectivity of Hexane Isomer in Ligand Inserted MOF-74
RSC Advances, vol. 10, 22601, 2020.

[77] J. Park, B. Suh, J. Kim*
Computational Design of Photo-Responsive Metal-Organic Framework for Post Combustion Carbon Capture
Journal of Physical Chemistry C, vol. 124, 13162, 2020.

[76] S. Cho, Y. Lee, S. Lee, H. Kang, J. Kim, J. Choi, J. Ryu, H. Joo, H. Jung*, J. Kim*
Finding Hidden Signals in Chemical Sensors Using Deep Learning
Analytical Chemistry, vol. 92, 6529, 2020.

[75] H. Jeong, O. Kwon, B-S. Kim, J. Bae, S. Shin, H-E. Kim, J. Kim, H. Lee* 
Highly Durable Metal Ensemble Catalysts with Full Dispersion for Automotive Applications beyond Single Atom Catalysts 
Nature Catalysis, vol. 3, 368, 2020.

[74] S. Chong, J. Kim*
Rational Modifications of PCN-700 to Induce Electrical Conductivity: A Computational Study
Dalton Transactions, vol. 49, 102, 2020.

[73] B. Kim, S. Lee, J. Kim*
Inverse Design of Porous Materials Using Artificial Neural Networks
Science Advances, vol. 6, eaax9324, 2020.

[72] J. Bae, T.G. Yun, B.L. Suh, J. Kim, and I.D. Kim* 
Self-operating transpiration-driven electrokinetic power generator with an artificial hydrological cycle
Energy and Environmental Science, vol. 13, 527, 2020.

[71] M. Wu, D. Kim, H. Park, K. Cho, J.Y. Kim, S.J. Kim, S. Choi, Y. Kang, J. Kim*, and H. Jung*
Formation of toroidal Li2O2 in non-aqueous Li-O2 batteries with Mo2CTx MXene/CNT composite
RSC Advances, vol. 9, 41120, 2019.

[70] S. Mohamed, S. Chong,  J. Kim*
Thermal Stability of Methyl Functionalized MOF-5
Journal of Physical Chemistry C, vol. 123, 29686, 2019.

[69] B. Suh, S. Chong, J. Kim*,
Photochemically induced Water Harvesting in Metal-Organic Framework
ACS Sustainable Chemistry & Engineering, vol. 7, 15854, 2019.

[68] O. Kwon, J. Kim, S. Park, J. Lee, J. Ha, H. Park, H. Moon*, J. Kim*
Computer-aided Discovery of Connected Metal-Organic Frameworks
Nature Communications, vol. 10, 3620, 2019.

[67] H. Kim, S. Lee, J. Kim*
Computational Analysis of Linker Defective Metal-organic Frameworks for Membrane Separation Applications
Langmuir, vol.35, 3917, 2019.

[66] K. Kwon, B. Suh, K. Park, J. Kim, H. Jung*
Ultra-dense (~ 20 Tdot/in2) nanoparticle aray from an ordered supramolecular dendrimer containing a metal precursor
Scientific Reports, vol. 9, 3885, 2019.

[65] S. Lee, B. Kim, J. Kim*
Predicting performance limits of methane gas storage in zeolites with artificial neural network
Journal of Materials Chemistry A, vol. 7, 2709, 2019.

[64] W. Jung, S. Cho, B. Suh, H. Yoo, H. Jeon, J. Kim, H. Jung* 
Advanced Materials, vol. 31, 1805343, 2019.

[63] K. Cho, S. Cho, S. Chong, H. Koh, D. Kim, J. Kim, H. Jung*
Edge-Functionalized Graphene Nanoribbon Chemical Sensor: Comparison with Carbon Nanotube and Graphene
Applied Materials & Interfaces, vol. 10, 42905, 2018.

[62] S. Cho, J. Kim, O. Kwon, J. Kim, H. Jung*
Molybdenum Carbide Chemical Sensor with Ultrahigh Signal-to-Noise Ratio and Ambient Stability
Journal of Materials Chemistry A, vol. 6, 23408, 2018.

[61] B. Suh, J.Kim*
Ligand Insertion in MOF-74 as Effective Design for Oxidation of Ethane to Ethanol
Journal of Physical Chemistry C, vol. 122, 23078, 2018.

[60] C. Kim, S. Hyeon, J. Lee, W. Kim, D. Lee, J. Kim, H. Lee*
Energy-Efficient CO2 Hydrogenation with Fast Response Using Photoexcitation of CO2 Adsorbed on Metal Catalysts
Nature Communications, vol.9, 3027, 2018.

[59] H. You, D. Kim, H. Cho, C. Lee, S. Chong, J. Kim, M. Seo, F. Kim*, B. Kim*  
Shift of Branching Point of Side Chain in NDI-Based Polymer for Enhancing Electron Mobility and All-PSC Performance
Advanced Functional Materials, vol.28, 1803613, 2018.

[58] S. Cho, K. Cho, S. Chong, K. Park, S. Kim, H. Kang, S. Kim, G. Kwak, J. Kim, H. Jung*
Rational Design of Aminopolymer for Selective Discrimination of Acidic Air Pollutants
ACS Sensors, vol.3, 1329, 2018.

[57] S. Kim, O. Kwon, D.W. Kim, J. Kim, H. Jung*
Influence of Graphene Thickness and Grain Boundaries on MoS2 Wrinkle Nanostructures
Physical Chemistry Chemical Physics, vol.20, 17000, 2018.

[56] J. Lim, C. Yang, J. Kim, L.-C. Lin* 
Transferability of CO2 Force Fields for the Prediction of Adsorption Properties in All-Silica Zeolites
Journal of Physical Chemistry C, vol. 102, 10892, 2018.

[55] S. Kim, H. Koh, C. Ren, O. Kwon, K. Maleski, S. Cho, B. Anasori, C. Kim, Y. Choi, J. Kim, Y. Gogotsi*, H. Jung* 
Metallic Ti3C2Tx MXene gas sensors with ultrahigh signal-to-noise ratio
ACS Nano, vol. 12, 986, 2018.

[54] H. Lim, B. Suh, M. Kim, H. Yun, J. Kim*, B. Kim*, S. Jang* 
High-performance, recyclable ultrafiltration membranes from P4VP-assisted dispersion of flame-resistive boron nitride nanotubes 
Journal of Membrane Science, vol. 551, 172, 2018.

[53] S. Park, B. Kim, S. Choi, P. Boyd, B. Smit*, J.Kim* 
Text Mining Metal-Organic Framework Papers
Journal of Chemical Information and Modeling, vol. 58, 244, 2018.

[52] B. Suh, S. Lee, J.Kim*
Size-Matching Ligand Insertion in MOF-74 for Enhanced CO2 capture under Humid Conditions
Journal of Physical Chemistry C, vol. 121, 24444, 2017.

[51] S. Lee, J. H. Lee*, J.Kim*
User-Friendly Graphics User Interface Software for Ideal Adsorbed Solution Theory Calculations
Korean Journal of Chemical Engineering, vol. 35, 214, 2017.
Our software is available for download here

[50] S. Chong, G. Thiele, and J.Kim*
Excavating Hidden Adsorption Sites in Metal-Organic Frameworks Using Rational Defect Engineering
Nature Communications, vol. 8, 1539, 2017.

[49] S. Hyeon, Y. Kim, and J.Kim*
Computational Prediction of High Methane Storage Capacity in V-MOF-74
Physical Chemistry Chemical Physics, vol. 19, 21132, 2017.

[48] W. Jeong, D. Lim, S. Kim, A. Harale, M. Yoon, M.P. Suh, and J.Kim* 
Modeling Adsorption Properties of Structurally Deformed Metal Organic Frameworks Using Structure-Property Map
Proceedings of the National Academy of Sciences, vol. 114, 7923, 2017.

[47] S. Baik, B. Suh, A. Byeon, J. Kim*, and Jae W. Lee* 
In-situ Boron and Nitrogen Doping in Flue Gas Derived Carbon Materials for Enhanced Oxygen Reduction Reaction Journal of CO2 Utilization, vol. 20, 73, 2017.

[46] L.-C. Lin, D. Paik, and J. Kim*
Understanding Gas Adsorption in MOF-5/Graphene Oxide Composite Material
Physical Chemistry Chemical Physics, vol.19, 11639, 2017.

[45] A. Thornton, C. Simon, J. Kim, O. Kwon, K. Deeg, K. Konstas, S. Pas, M. Hill, D. Winkler, M. Haranczyk, and B. Smit*
The materials genome in action: identifying the performance limits of physical hydrogen storage
Chemistry of Materials, vol.29, 2844, 2017.

[44] C. Kim, B. Suh, H. Yun, J.Kim , and H. Lee* 
Surface Plasmon Aided Ethanol Dehydrogenation Using Ag-Ni Binary Nanoparticles
ACS Catalysis, vol. 7, 2294, 2017.

[43] O. Kwon, S. Park, H-C. Zhou, and J.Kim* 
Computational Prediction of Hetero-interpenetrated Metal-Organic Frameworks
Chemical Communications, vol.53, 1953, 2017.

[42] W. Jeong and J.Kim* 
Understanding the Mechanisms of CO2 Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions Journal of Physical Chemistry C, vol. 120, 23500, 2016.

[41] Y. Lee, R. Poloni, and J.Kim* 
Probing Gas Adsorption in MOFs Using an Efficient Ab Initio Widom Insertion Monte Carlo
Journal of Computational Chemistry, vol. 37, 2808, 2016.

[40] S. Cho, Y. Lee, H. Koh, H. Jung, J.-S. Kim, H. Yoo, J. Kim*, and H. Jung* 
Superior Chemical Sensing Performance of Black Phosphorus: Comparison with MoS2 and Graphene
Advanced Materials, vol.28, 7020, 2016.

[39] E. Braun, A. Zurhelle, W. Thijssen, S. Schnell, L.-C. Lin, J. Kim, J. Thompson, and B. Smit* 
High-Throughput Computational Screening of Nanoporous Adsorbents for CO2 Capture from Natural Gas Molecular Systems Design and Engineering, vol.1, 175, 2016.

[38] D. Paik, M. Haranczyk, and J. Kim* 
Towards Accurate Porosity Descriptors based on Guest-Host Interactions
Journal of Molecular Graphics, vol. 66, 91, 2016.

[37] N. Manoranjan, D. Won, J. Kim, and S. Woo*
An Amide Linked Imine Porous Polymers for Effective CO2 Capture and Separation
Journal of CO2 Utilization, vol. 16, 486, 2016.

[36] J. Choi, Y. Lee, J. Kim, and H. Lee* 
Enhancing Stability of Octahedral PtNi Nanoparticles for the Oxygen Reduction Reaction by Halide Treatment Journal of Power Sources, vol. 307, 883, 2016.

[35] J. Baek, J. Lee, M. Joo, D. Han, H. Seong, H. Kim, J. Lee, J. Kim, S. Yoo, S. Jeon, and S. Im* 
Tuning the electrode work function via a vapor-phased deposited ultrathin polymer film
Journal of Materials Chemistry C, vol. 4, 831, 2016.

[34] R. Poloni and J. Kim*
Thermodynamics of gas adsorption in MOFs using ab initio calculations
International Journal of Quantum Chemistry, vol. 116, 569, 2016.

[33] S. Cho, S. Kim, Y. Lee, J. Kim, W. Jung, H. Yoo, J. Kim*, and H. Jung* 
Highly Enhanced Gas Adsorption Properties in Vertically Aligned MoS2 Layers
ACS Nano, vol. 9, 9314, 2015.

[32] C. Simon, J. Kim, D. Gomez-Gualdron, J. Camp, Y. Chung, R.L. Martin, R. Mercado, M. Deem, D. Gunter, M. Haranczyk, D. Sholl, R. Snurr*, and B. Smit* 
Computer-aided search for materials to store natural gas for vehicles
Frontiers for Young Minds, 2015.

[31] C. Simon, J. Kim, D. Gomez-Gualdron, J. Camp, Y. Chung, R.L. Martin, R. Mercado, M. Deem, D. Gunter, M. Haranczyk, D. Sholl, R. Snurr*, and B. Smit* 
The Materials Genome in Action: Identifying the Performance Limits for Methane Storage
Energy & Environmental Science, vol. 8, 1190, 2015.

[30] L. Sarkisov* and J. Kim 
Computational structure characterization tools for the era of material informatics
Chemical Engineering Science, vol.121, 322, 2015.

[29] Y. Shao et al. 
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics, vol.113, 2015. 

[28] J. Borycz, L.-C. Lin, E. Bloch, J. Kim , A. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit*, and L. Gagliardi* 
CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations Journal of Physical Chemistry C, vol. 118, 12230, 2014. 

[27] R. Poloni and J. Kim* 
Predicting low-k zeolite dielectric materials
Journal of Materials Chemistry C, vol. 2, 2298, 2014. 

[26] J. Kim*, L.-C. Lin, K. Lee, J. Neaton, and B. Smit 
Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations Journal of Physical Chemistry C, vol. 118, 2693, 2014. 

[25] C. Simon, J. Kim, L.-C. Lin, R.L. Martin, M. Haranczyk, and B. Smit* 
Optimizing nanoporous materials for gas storage
Physical Chemistry Chemical Physics, (Cover), vol. 16, 5499, 2014.

[24] J. Kim*
Computational Generation of User-Desired Multivariate Metal-Organic Framework Structures
ChemPhysChem, vol. 15, 61, 2014.

[23] X. Kong, H. Deng, F. Yan, J. Kim, J. Swisher, B. Smit, O. Yaghi, J. Reimer 
Mapping of Functional Groups in Metal-Organic Frameworks
Science, vol.341, 882, 2013.

[22] J. Swisher, L.-C. Lin, J. Kim, B. Smit 
Evaluating mixture adsorption models using molecular simulation
AIChE Journal, vol.59, 3054, 2013.

*corresponding author

Before KAIST

[21] J. Kim*, M. Abouelnasr, L.-C. Lin, B. Smit 
Large-scale Screening of zeolite structures for CO2 membrane separations
JACS, vol.135, 7545, 2013.

[20] L.-C. Lin, J. Kim, X. Kong, E. Scott, T. McDonald, J. Long, J. Reimer, B. Smit 
Understanding CO2 Dynamics in Metal-Organic Frameworks with Open Metal Sites
Angewandte Chemie, (Inside Cover), vol.125, 4589, 2013.

[19] J. Kim, A. Maiti, L.-C. Lin, J. Stolaroff, B. Smit, R. Aines 
New materials for methane capture from dilute and medium-concentration sources
Nature Communications, vol.4, 1694, 2013.

[18] F. Yan, H. Nulwela, K. Damodaran, E. Albenze, M. Lartey, J. Kim, M. Haranczyk, B. Smit, D. Luebke 
Molecular Simulation of CO2 in Functionalized Triazolium-based Ionic Liquids
Physical Chemistry Chemical Physics, vol.15, 3264, 2013.

[17] J. Kim, L.-C. Lin, J. Swisher, M. Haranczyk, B. Smit 
Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Post-combustion Carbon Dioxide Capture
JACS, vol.134, 18940, 2012.

[16] R.L. Martin, T. Willems, L.-C. Lin, J. Kim, J. Swisher, B. Smit, M. Haranczyk 
Similarity-driven Discovery of Zeolite Materials for Adsorption-based Separations
ChemPhysChem, (Cover) vol.13, 3595, 2012.

[15] J. Kim, L.-C. Lin, R.L. Martin, J. Swisher, M. Haranczyk, B. Smit 
Large Scale Computational Screening of Zeolites for Ethane/Ethene Separation
Langmuir, vol.28, 11914, 2012.

[14] A. Dzubak, L.-C. Lin, J. Kim, J. Swisher, R. Poloni, S. Maximoff, B. Smit, L. Gagliardi 
Ab initio Carbon Capture in Open-site Metal Organic Frameworks
Nature Chemistry, vol.4, 810, 2012.

[13] J. Kim, B. Smit 
Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials
Journal of Chemical Theory and Computation, vol.8, 2336, 2012.

[12] L.-C. Lin, A. Berger, R.L. Martin, J. Kim (co-first author), J. Swisher, K. Jariwala, C. Rycroft, A. Brown, M. Deem, M. Haranzyk, B. Smit 
In Silico Screening of Carbon Capture Materials
Nature Materials, vol.11, 633, 2012.

[11] J. Kim, R.L. Martin, O. Ruebel, M. Haranczyk, B. Smit 
High-throughput Characterization of Porous Materials Using Graphics Processing Units
Journal of Chemical Theory and Computation, vol.8, 1684, 2012.

[10] J. Kim, J. Rodgers, M. Athenes, B. Smit 
Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?"
Journal of Chemical Theory and Computation, vol.10, 3208, 2011.

[9] J. Kim, A. Koniges, R.L. Martin, M. Haranczyk, B. Smit 
GPU Computational Screening of Carbon Capture Materials
Proceedings of the 2011 SciDAC Conference, 2011.

[8] A. Koniges, R. Preissl, J. Kim, D. Eder, A. Fisher, N. Masters, V. Mlaker, S. Ethier, W. Wang, M. Head-Gordon, N. Wichmann 
Application Acceleration on Current and Future Cray Platforms" (Best Paper award)
Proceedings of the CUG 2010, 2010.

[7] D.V. Melnikov, J. Kim, L.-X. Zhang, J.P. Leburton 
Few-electron Quantum Dot Spintronics
Oxford Handbook of Nanoscience and Technology: Frontiers and Advances, vol.3, 47, 2010.

[6] J. Kim, D.V. Melnikov, J.P. Leburton 
Tunable Many-body Effects in Triple Quantum Dots
Physical Review B, vol.80, 045305, 2009.

[5] J. Kim, D.V. Melnikov, J.P. Leburton 
Coupled Quantum Dots as Two-level Systems: A Variational Monte Carlo Approach
The Open Condensed Matter Physics Journal, vol.1, 1, 2008.

[4] J. Kim, D.V. Melnikov, J.P. Leburton 
Spin Charging Sequences in Three Colinear Laterally Coupled Vertical Quantum Dots
Physical Review B, vol.74, 035307, 2006.

[3] J. Kim, P. Matagne, J.P. Leburton, R.M. Martin, T. Hatano, S. Tarucha 
Engineering Quantum Confinement and Orbital Couplings in Laterally-coupled Vertical Quantum Dots for Spintronics
IEEE Transaction on Nanotechnology, vol.5, 343, 2006.

[2] D.V. Melnikov, J. Kim, L.-X., Zhang, J.P. Leburton 
Three-dimensional Self-consistent Modeling of Spin-qubit Quantum Dot Devices
IEE Proceedings on Circuits, Devices and Systems, vol.152, 377, 2005.

[1] L.-X. Zhang, J. Kim, D.V. Melnikov, J.P. Leburton 
Full Scale Simulation of Spin-qubit Quantum Dots and Circuits
Proceedings of the Electrochemical Society, 207, 2004.