Machine Intelligence and Computational Chemistry Lab


Total 221

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[221] Precise Atom-to-Atom Mapping for Organic Reactions via human-in-the-loop machine learning
S. Chen, S. An, R. Babazade, Y. Jung*
Nat Comm 15 (2024)
[220] A computational strategy to improved methane activation single-atom catalysts toward ethylene formation
S. Lee, C. Choi, Y. Jung*
Comput Mater Sci 236 (2024)
[219] Identifying the active sites and intermediates on copper surfaces for electrochemical nitrate reduction to ammonia
Y. Kim†, J. Ko†, M. Shim, J. Park, H.-H. Shin, Z. H. Kim, Y. Jung*, H. R. Byon
Chem. Sci. 15, 2578-2585 (2024)
[218] Accelerated Chemical Science with AI (# A Perspective article derived from the panel discussion in ASLLA symposium in Korea, organized by Yousung Jung, Alan Aspuru-Guzik, and Anatole von Lilienfeld in 2022)
S. Back*, A. Aspuru-Guzik#, M. Ceriotti, G. Gryn'ova, B. A. Grzybowski, G. H. Gu, J. E. Hein, K. Hippalgaonkar, R. Hormazabal, Y. Jung#, S. Kim, W. Y. Kim, M. Moosavi, J. Noh, C. Park, J. Schrier, P. Schwaller, K. Tsuda, T. Vegge, A. von Lilienfeld# and A. Walsh
Digital Discovery 3, 23-33 (2024)


[217] Predicting Synthesis Recipes of Inorganic Crystal Materials using Elementwise Template Formulation
S. Kim, J. Noh, G. H. Gu, S. Chen, Y. Jung*
Chem. Sci. 15, 1039-1045 (2023)
[216] Atomic-scale understanding of alkali metal cation effects on electro-catalytic reactions
D. Park, Y. Jung*
Chem Catalysis 4, 100823 (2023)
[215] Electrocatalytic Reduction of CO2 to CO with Almost 100% Faradaic Efficiency Using Oxygen-Vacancy Enriched Two-Dimensional MgO
Y. Han, S. An, X. Zhan, L. Hao, L. Xu, S. Hong, D. Park, Y. Chen, Y. Xu, J. Zhao, X. Tan, A. W. Robertson, Y. Jung*, Z. Sun*
CCS Chem. 1-10 (2023)
[214] Exploring the Diverse Landscape of Biaryl-Containing Peptides Generated by Cytochrome P450 Macrocyclases
H. Nam, J. S. An, J. Lee, Y. Yun, H. Lee, H. Park, Y. Jung, K. B. Oh, D. C. Oh*, S. Kim*
J. Am. Chem. Soc. 145, 40, 22047–22057 (2023)
[213] A structure translation model for crystal compounds
S. Kim, J. Noh, T. Jin, J. Lee, Y. Jung*
npj Comput Mater 9, 142 (2023)
[212] Metal Encapsulation-Driven Strong Metal-Support Interaction on Pt/Co3O4 during CO Oxidation
D. Kim, D. Park, H. C. Song, B. Jeong, J. Lee, Y. Jung*, J. Y. Park*
ACS Catal 13, 8, 5326–5335 (2023)
[211] Single-Atom Cadmium-N4 Sites for Rechargeable Li–CO2 Batteries with High Capacity and Ultra-Long Lifetime
K. Zhu, X. Li, J. Choi, C. Choi, S. Hong, X Tan*, T. S. Wu, Y. L. Soo, L. Hao, A. W. Robertson, Y. Jung*, Z. Sun*
Adv Funct Mater 2213841 (2023)
[210] Closed-loop optimization of nanoparticle synthesis enabled by robotics and machine learning
J. Park*, Y. M. Kim, S. Hong, B. Han, K. T. Nam, Y. Jung*
Matter 6, 677-690 (2023)


[209] Element-Wise Formulation of Inorganic Retrosynthesis
S. Kim, J. Noh, G. Gu, S. Chen, Y. Jung*
NeurIPS AI4Mat Spotlight (2022)
[208] A generalized-template-based graph neural network for accurate organic reactivity prediction
S. Chen and Y. Jung*
Nat Mach Intell 4, 772–780 (2022)
[207] Activity Trends of Methane Oxidation Catalysts under Emission Conditions
G. Bang, G. Gu, J. Noh, Y. Jung*
ACS Catal 12, 16, 10255–10263 (2022)
[206] Atomic-Scale Homogeneous Ru–Cu Alloy Nanoparticles for Highly Efficient Electrocatalytic Nitrogen Reduction
C. Kim, J. Song, C. Choi, J. Ha, W. Lee, Y. Nam, D. Lee, G. Kim, I. Gereige, W. Jung, H. Lee, Y. Jung*, H. Jeong,*, H. Jung*
Adv Mater 2205270 (2022)
[205] Single atom and defect engineering of CuO for efficient electrochemical reduction of CO2 to C2H4
S. Chu, C. Kang, W. Park, Y. Han, S. Hong, L. Hao, H. Zhang, T. Lo, A. Robertson, Y. Jung*, B. Han*, Z. Sun*
SmartMat. 3:194–205 (2022)
[204] Bimetallic Gold-Silver Alloy Nanostructures Drive Low Overpotentials for Electrochemical Carbon Dioxide Reduction
J. W. Park, W. Choi, J. Noh, W. Park, G. H. Gu, J. Park, Y. Jung*, H. Song*
ACS Appl Mater Interfaces 14, 6604-6614 (2022)
[203] Single-Atom Molybdenum–N3 Sites for Selective Hydrogenation of CO2 to CO
Y. Jiang†, Y. Sung†, C. Choi, G.J. Bang, S. Hong, X. Tan*, T.-S. Wu, Y.-L. Soo, P. Xiong, M. LI, L. Hao, Y. Jung*, and Z. Sun*
Angew Chem Int Ed 61, e202203836 (2022)
[202] Correlated Local Fluctuations in the Hydrogen Bond Network of Liquid Water
Y. Yun, R. Z. Khaliullin, Y. Jung*
J Am Chem Soc 144, 29, 13127–13136 (2022)
[201] Path-aware and structure-preserving generation of synthetically accessible molecules
J. Noh, D. Jeong, K. Kim, S. Han, M. Lee, H. Lee, Y. Jung*
ICML 162:16952-16968 (2022)
[200] Automated Exploitation of the Big Configuration Space of Large Adsorbates on Transition Metals Reveals Chemistry Feasibility
G. Gu*, M. Lee, Y. Jung*, D. G. Vlachos*
Nat Commun 13, 2087 (2022)
[199] Perovskite Synthesizability using Graph Neural Networks
G. Gu†, J. Jang†, J. Noh†, A. Walsh, Y. Jung*
npj Comput Mater 8, 71 (2022)
[198] Safeguarding the RuO2 phase against lattice oxygen oxidation during acidic water electrooxidation
H. Jin, S. Choi, G. J. Bang, T. Kwon, H. S. Kim, S. J. Lee, Y. Hong, D. W. Lee, H. S. Park, H. Baik, Y. Jung*, S. J. Yoo*, K. Lee*
Energy Environ Sci 3 15 1119-1130 (2022)
[197] Alteration of oxygen evolution mechanisms in layered LiCoO2 structures by intercalation of alkali metal ions
Y. Kim, S. Kim, M. Shim, Y. Oh, K.S. Lee, Y. Jung, H.R. Byon*
J. Mater. Chem. A 10, 10967 (2022)
[196] Recent progress in computational discovery of Heusler alloys
T. Jin, Y. Jung*
BKCS 43, 4, 484-491 (2022)
[195] Heterogeneous Catalysis in Grammar School
J. T. Margraf*, Z. W. Ulissi, Y. Jung, and K. Reuter*
J. Phys. Chem. C 126, 6, 2931–2936 (2022)
[194] Engineering Vacancy and Hydrophobicity of Two-Dimensional TaTe2 for Efficient and Stable Electrocatalytic N2 Reduction
Z. Zhao, J. Park, C. Choi, S. Hong, X. Hui, H. Zhang, T. W. B. Lo, A. W. Robertson, Z. Lv, Y. Jung*, Z. Sun*
The Innovation 3 1 100190 (2022)
[193] An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties
Z. Ren*, S. I. P. Tian, J. Noh, F. Oviedo, G. Xing, J. Li, Q. Liang, R. Zhu, A. G. Aberle, S. Sun, X. Wang, Y. Liu, Q. Li, Y. Jung, T. Buonassisi*
Matter 5 1 314-335 (2022)


[192] Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention
S. Chen and Y. Jung*
JACS Au 1 10 1612-1620 (2021)
[191] Understanding Potential-Dependent Competition Between Electrocatalytic Dinitrogen and Proton Reduction Reactions
C. Choi, G. H. Gu, J. Noh, H. S. Park, Y. Jung*
Nat Commun 12 4353 (2021)
[190] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E. Epifanovsky et al.
J Chem Phys 155 084801 (2021)
[189] Classifying Intermetallic Tetragonal Phase of All-d-Metal Heusler Alloys for Catalysis Applications using Machine Learning
T. Jin, Y. Jung*
Topics in Catal (2021)
[188] Vertical-crystalline Fe-doped β-Ni oxyhydroxides for highly active and stable oxygen evolution reaction
B. Kim†, M. K. Kabiraz†, J. Lee†, C. Choi, H. Baik, Y. Jung*, H. Oh*, S. Choi*, K. Lee* (†equal contribution)
Matter 4 11 3585-3604 (2021)
[187] High Facets on Nanowrinkled Cu via Chemical Vapor Deposition Graphene Growth for Efficient CO2 Reduction into Ethanol
J. Y. Kim, W. Park, C. Choi, G. Kim, K. M. Cho, J. Lim, S. J. Kim, A. Al-Saggaf, I. Gereige, H. Lee, W. Jung*, Y. Jung*, H. Jung*
ACS Catal 11 5658-5665 (2021)
[186] Pd3Pb Nanosponges for Selective Conversion of Furfural to Furfuryl Alcohol under Mild Condition
M. Jun, H. Yang, D. Kim, G. J. Bang, M. Kim, H. Jin, T. Kwon, H. Baik, J. Sohn, Y. Jung*, H. Kim*, K. Lee*
Small Methods 5 2100400 (2021)
[185] Enhanced electrochemical CO2 reduction to ethylene over CuO by synergistically tuning oxygen vacancies and metal doping
Y. Jiang, C. Choi, S. Hong, S. Chu, T. Wu, Y. Soo, L. Hao, Y. Jung*, Z. Sun*
Cell Rep Phys Sci 22 100356 (2021)
[184] Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation
G. Gu, J. Lim, C. Wan, T. Cheng, H. Pu, S. Kim, J. Noh, C. Choi, J. Kim, W. Goddard*, X. Duan*, Y. Jung*
J Am Chem Soc 143 14 5355-5363 (2021)
[183] Electrochemical Ammonia Synthesis: Mechanistic Understanding and Catalyst Design
H. Shen, C. Choi, J. Masa, X. Li, J. Qiu, Y. Jung*, Z. Sun*
Chem 7 1-47 (2021)
[182] Theoretical Study on the Degree of CO2 Activation in CO2-Coordinated Ni(0) Complexes
J. Park*, M. Cho, Y. M. Rhee, Y. Jung
ACS Omega 6 7646-7654 (2021)
[181] Controlling hot electron flux and catalytic selectivity with nanoscale metal-oxide interfaces
S. Lee†, J. Kim†, W. Park†, H. Lee, G. Lee, Y. Jung*, Y. Jung*, J. Park* (†equal contribution)
Nat Commun 12 40 (2021)
[180] Surface overgrowth on gold nanoparticles modulating high-energy facets for efficient electrochemical CO2 reduction
W. Choi, J. W. Park, W. Park, Y. Jung*, H. Song*
Nanoscale 13 14346-14353 (2021)
[179] Predicting Potentially Hazardous Chemical Reactions Using Explainable Neural Network
J. Kim†, G. Gu†, J. Noh†, S. Kim, S. Gim, J. Choi*, Y. Jung* (†equal contribution)
Chem Sci 12 11028-11037 (2021)
[178] Shifting the scaling relations of single-atom catalysts for facile methane activation by tuning the coordination number
C. Choi, S. Yoon, Y. Jung*
Chem Sci 12 3551-3557 (2021)


[177] Structure-based Synthesizability Prediction of Crystals using Partially Supervised Learning
J. Jang†, G. Gu†, J. Noh, J. Kim, Y. Jung* (†equal contribution)
J Am Chem Soc 142 44 18836-18843 (2020)
[176] Longitudinal unzipping of 2D transition metal dichalcogenides
S. P. Sasikala, Y. Singh, L. Bing, T. Yun, S. Koo, Y. Jung*, S. Kim*
Nat Commun 11 5032 (2020)
[175] Single yttrium sites on carbon-coated TiO2 for efficient electrocatalytic N2 reduction
L. Yang, C. Choi, Z. Liu, Z. Zhao, M. Yang, H. Shen, A. W. Robertson, H. Zhang, T. W. B. Lo, Y. Jung*, Z. Sun*
Chem Commun 56 10910-10913 (2020)
[174] Dopant-Assisted Control of the CrystalliteDomain Size in Hollow Ternary Iridium AlloyOctahedral Nanocages toward the OxygenEvolution Reaction
T. Kwon, M. Jun, G. Bang, H. Yang, J. Joo, T. Kim, J. Kim, J. Kim, H. Baik, Y. Jung*, J. Kim*, K. Lee*
Cell Rep Phys Sci 1 100260 (2020)
[173] Stabilization of Cu+ by tuning a CuO–CeO2 interface for selective electrochemical CO2 reduction to ethylene
S. Chu†, X. Yan†, C. Choi†, S. Hong, A. W. Robertson, J. Masa, B. Han, Y. Jung*, Z. Sun* (†equal contribution)
Green Chem 22 6540-6546 (2020)
[172] Highly durable fuel cell catalysts using crosslinkable block copolymer-based carbon supports with ultralow Pt loadings
J. Choi†, Y. Lee†, D. Park, H. Jeong, S. Shin, H. Yun, J. Lim, J. Han, E. Kim, S. Jeon, Y. Jung, H. Lee*, B. Kim* (†equal contribution)
Energy Env Sci 13 4921-4929 (2020)
[171] Surface-engineered oxidized two-dimensional Sb for efficient visible light-driven N2 fixation
Z. Zhao, C. Choi, S. Hong, H. Shen, C. Yan*, J. Masa, Y. Jung*, J. Qiu, Z. Sun*
Nano Energy 78 105368 (2020)
[170] Selective electrocatalysis imparted by metal–insulator transition for durability enhancement of automotive fuel cells
S. Jung, S. Yun, J. Kim, J. Park, S. Lee, S. Chang, S. Chae, S. Joo, Y. Jung, J. Lee, J. Son, J. Snyder, V. Stamenkovic, N. M. Markovic, Y. Kim*
Nat Catal 3 639-648 (2020)
[169] Highly stable two-dimensional bismuth metal-organic frameworks for efficient electrochemical reduction of CO2
F. Li, G. Gu, C. Choi, P. Kolla, S. Hong, T. Wu, Y. Soo, J. Masa, S. Mukerjee, Y. Jung*, J. Qiu, Z. Sun*
Appl Catal B Environ 277 119241 (2020)
[168] Generative Adversarial Networks for Crystal Structure Prediction
S. Kim†, J. Noh†, G. Gu, A. Aspuru-Guzik, Y. Jung* (†equal contribution)
ACS Cent Sci 6 8 1412-1420 (2020)
[167] Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening
G. Gu†, J. Noh†, S. Kim, S. Back, Z. Ulissi, Y. Jung* (†equal contribution)
J Phys Chem Lett 11 3185-3191 (2020)
[166] Machine-Enabled Inverse Design of Inorganic Solid Materials: Promises and Challenges
J. Noh, G. Gu, S. Kim, Y. Jung*
Chem Sci (invited review) 11 4871-4881 (2020)
[165] Uncertainty-Quantified Hybrid ML/DFT High Throughput Screening Method for Crystals
J. Noh, G. Gu, S. Kim, Y. Jung*
J Chem Inf Model 60 4 1996-2003 (2020)
[164] Progress in Computational and Machine Learning Methods for Heterogeneous Small Molecule Activation
G. Gu†, C. Choi†, Y. Lee, A. B. Situmorang, J. Noh, Y. Kim*, Y. Jung* (†equal contribution)
Adv Mater (invited review) 1907865 (2020)
[163] Tunable sieving of small gas molecules using horizontal graphene oxide membrane
S. Lee, J. Jang, J. Kim, J. Woo, S. Seo, S. Jo, J. Kim, E. Jeon, Y. Jung*, C. Han*
J Membr Sci 610 118178 (2020)
[162] Interaction Mediator Assisted Synthesis of Mesoporous Molybdenum Carbide: Mo-Valence State Adjustment for Optimizing Hydrogen Evolution
S. Kim, C. Choi, J. Hwang, J. Park, J. Jeong, H. Jun, S. Lee, S. Kim, J. Jang, Y. Jung, J. Lee*
ACS Nano 14 4988-4999 (2020)
[161] Charge-transfer descriptor on the cycle performance of β-Li2MO3 cathode: Role of oxygen dimer
I. Kim, J. Do, H. Kim*, Y. Jung*
J Mater Chem A 8 2663 - 2671 (2020)
[160] Reduced graphene oxides with engineered defects enable efficient electrochemical reduction of dinitrogen to ammonia in wide pH range
M. Zhang, C. Choi, R. Huo, G. Gu, S. Hong, C. Yan, S. Xu, A. Robertson, J. Qiu*, Y. Jung*, Z. Sun*
Nano Energy 68 104323 (2020)
[159] Towards stable Na-rich layered transition metal oxides for high energy density sodium-ion batteries
J. Do, I. Kim, H. Kim*, Y. Jung*
Energy Storage Mater 25 62–69 (2020)


[158] Activation of Ni Particles into Single Ni-N Atoms for Efficient Electrochemical Reduction of CO2
Q. Fan, P. Hou, C. Choi, T. Wu, S. Hong, F. Li, Y. Soo, P. Kang*, Y. Jung*, Z. Sun*
Adv Energy Mater 1903068 (2019)
[157] Unveiling new stable Manganese based photoanode materials via theoretical high-throughput screening and experiments
J. Noh, S. Kim, G. Gu, A. Shinde Lan. Zhou, J. M. Gregoire*, Y. Jung*
Chem Commun 55 13418-13421 (2019)
[156] Inverse Design of Solid State Materials via a Continuous Representation
J. Noh, J. Kim, H. S. Stein, B. Sanchez-Lengeling, J. M. Gregoire, A. Aspuru-Guzik*, Y. Jung*
Matter 1 1370-1384 (2019)
[155] Intrinsic Relation between Hot Electron Flux and Catalytic Selectivity during Methanol Oxidation
S. Lee, W. Park, H. Lee, H. Song, Y. Jung*, J. Park*
ACS Catal 9 8424-8432 (2019)
[154] Lattice Convolutional Neural Network Modelling of Adsorbate Coverage-Effects
J. Lym†, G. Gu†, Y. Jung*, D. Vlachos* (†equal contribution)
J Phys Chem C 123 18951-18959 (2019)
[153] Mixed Transition Metal Oxide with Vacancy-Induced Lattice Distortion for Enhanced Catalytic Activity of Oxygen Evolution Reaction
H. Lee†, S. Back†, J. Lee, S. Choi, Y. Jung*, J. Choi* (†equal contribution)
ACS Catal 8 7099-7108 (2019)
[152] Activated TiO2 with Tuned Vacancy for Efficient Electrochemical Nitrogen Reduction
Z. Han, C. Choi, S. Hong, T. Wu, Y. Soo, Y. Jung*, J. Qiu, Z. Sun*
Appl Catal B Environ 257 117896 (2019)
[151] Enhanced rate capability due to highly active Ta2O5 catalysts for lithium sulfur batteries
J. Choi, T. Jeong, D. Lee, S. Oh, Y. Jung, Y. Kim*
J Power Sources 435 226707-226712 (2019)
[150] Oxygen vacancy enables electrochemical N2 fixation over WO3 with tailored structure
Z. Sun*, R. Huo, C. Choi, S. Hong, T. Wu, J. Qiu*, C. Yan, Z. Han, Y. Liu, Y. Soo, Y. Jung*
Nano Energy 62 869-875 (2019)
[149] Efficient visible-light driven N2 fixation over two-dimensional Sb/TiO2 composites
Z. Zhao, S. Hong, C. Yan*, C. Choi, Y. Jung*, Y. Liu, S. Liu, X. Li, J. Qiu, Z. Sun*
Chem Commun 55 7171-7174 (2019)
[148] Machine Learning for Renewable Energy Materials
G. Gu, J. Noh, I. Kim, Y. Jung*
J Mater Chem A (Invited review) 7 17096-17117 (2019)
[147] Low-dimensional Confined Ice Has the Electronic Signature of Liquid Water
Y. Yun, R. Z. Khaliullin*, Y. Jung*
J Phys Chem Lett 10 2008–2016 (2019)
[146] Ambient Stabilization of few layer phosphorene via noncovalent functionalization with surfactants – systematic 2D NMR characterization in aqueous dispersion
R. Jain, Y. Singh, S. Cho, S. P. Sasikala, S. H. Koo, R. Narayan, Y. Jung, S. O. Kim*
Chem Mater 31 2786-2794 (2019)
[145] High-Yield Production of Few-Layer Boron Nanosheets for Efficient Electrocatalytic N2 Reduction
Q. Fan, C. Choi, C. Yan, Y. Liu, J. Qiu, S. Hong, Y. Jung*, Z. Sun*
Chem Commun 55 4246-4249 (2019)
[144] Hydrated Intercalation for High Performance Aqueous Zinc Ion Batteries
J. Shin†, D. S. Choi†, H. J. Lee, Y. Jung*, J. W. Choi* (†equal contribution)
Adv Energy Mater 1900083 (2019)
[143] Nitrogen Fixation by Ru Single-Atom Electrocatalytic Reduction
H. Tao, C. Choi, L. Ding, Z. Jiang, Z. Han, M. Jia, Q. Fan, Y. Gao, H. Wang*, A. Robertson, S. Hong, Y. Jung*, S. Liu, Z. Sun*
Chem 5 204-214 (2019)


[142] Carbon-supported Ni nanoparticles for efficient CO2 electroreduction
M. Jia, C. Choi, T. Wu, C. Ma, P. Kang, H. Tao, Q. Fan, S. Hong, S. Liu, Y. Soo, Y. Jung*, J. Qiu, Z. Sun*
Chem Sci 9 8775–8780 (2018)
[141] Activating transition metal dichalcogenides by substitutional nitrogen‐doping for potential ORR electrocatalysts
Y. Singh, S. Back, Y. Jung*
ChemElectroChem 5 4029-4035 (2018)
[140] Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts
Y. Singh, S. Back, Y. Jung*
Phys Chem Chem Phys 20 21095-21104 (2018)
[139] Revealing the Role of Oxygen Debris and Functional Groups on the Water Flux and Molecular Separation of Graphene Oxide Membrane: A Combined Experimental and Theoretical Study
D. Kim†, J. Jang†, I. Kim, Y. Nam, Y. Jung*, H. Jung* (†equal contribution)
J Phys Chem C 122 17507–17517 (2018)
[138] Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduction Using Single-Atom Catalysts: A Computational Guideline
C. Choi, S. Back, N. Kim, J. Lim, Y. Kim, Y. Jung*
ACS Catal 8 7517-7525 (2018)
[137] Ultralow Overpotential of Hydrogen Evolution Reaction Using Fe-Doped Defective Graphene: A Density Functional Study
J. Lim, S, Back, C. Choi, Y. Jung*
ChemCatChem 10 1-7 (2018)
[136] Tuning Pd-Catalyzed Electroreduction of CO2 to CO with Reduced Overpotential
Z. Han, C. Choi, H. Tao, Q. Fan, Y. Gao, S. Liu, A. Robertson, S. Hong, Y. Jung*, Z. Sun*
Catal Sci Technol 8 3894-3900 (2018)
[135] Adsorbate-driven reactive interfacial Pt-NiO1-x nanostructure formation on the Pt3Ni(111) alloy surface
J. Kim, W. Park, W. Doh, S. Lee, M. Noh, J. Gallet, F. Bournel, H. Kondoh, K. Mase, Y. Jung*, B. Mun*, J. Park*
Science Adv 4 eaat3151 (2018)
[134] A Local Environment Descriptor for Machine-Learned Density Functional Theory at the Generalized Gradient Approximation Level
H. Ji, Y. Jung
J Chem Phys 148 241742-241751 (2018)
[133] Boosting hot electron flux and catalytic activity at metal–oxide interfaces of PtCo bimetallic nanoparticles
H. Lee, J. Lim, C. Lee, S. Back, K. An, J. Shin, R. Ryoo, Y. Jung*, J. Park*
Nat Commun 9 2235-2242 (2018)
[132] Active learning with non-ab initio input features toward efficient CO2 reduction catalysts
J. Noh, S. Back, J. Kim, Y. Jung*
Chem Sci 9 5152-5159 (2018)
[131] A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support
M. Cho, J. Park, C. T. Yavuz, Y. Jung*
Phys Chem Chem Phys 20 12149-12156 (2018)
[130] Diamine‐Functionalization of a Metal‐Organic Framework Adsorbent for Superb Carbon Dioxide Adsorption and Desorption Properties
W. R. Lee†, J. E. Kim†, S. J. Lee†, M. Kang, D. W. Kang, H. Y. Lee, V. Hiremath, J. G. Seo, H. Jin, D. Moon, M. Cho, Y. Jung*, C. S. Hong* (†equal contribution)
ChemSusChem 11 1-15 (2018)
[129] Highly Efficient Catalytic Cyclic Carbonate Formation by Pyridyl Salicylimines
S. Subramanian, J. Park, J. Byun, Y. Jung, C. T. Yavuz*
ACS Appl Mater Interfaces 10 9478-9484 (2018)
[128] Infrared Spectroscopy and Density Functional Calculations on Titanium-Dinitrogen Complexes
H.-W. Yoo†*, C. Choi†, S. G. Cho, Y. Jung, M. Y. Choi (†equal contribution)
Chem Phys Lett 698 163-170 (2018)
[127] pH-dependent conformations for hyperbranched poly(ethyleneimine) from all-atom molecular dynamics
I. Kim, T. A. Pascal, S.-J. Park, M. S. Diallo, W. A. Goddard III*, Y. Jung*
Macromolecules 51 (2018)
[126] Understanding the Effects of Au Morphology on CO2 Electrocatalysis
S. Back, M. S. Yeom, Y. Jung*
J Phys Chem C 122 4274-4280 (2018)
[125] Polyselenide Anchoring Using Transition-Metal Disulfides for Enhanced Lithium−Selenium Batteries
D. S. Choi, M. S. Yeom, Y.-T. Kim, H. Kim*, Y. Jung*
Inorg Chem 57 2149-2156 (2018)
[124] Doping Palladium with Tellurium for Highly Selective Electrocatalytic Reduction of Aqueous CO2 to CO
H. Tao, X. Sun, S. Back, Z. Han, Q. Zhu, A. W. Robertson, T. Ma, Q. Fan, B. Han*, Y. Jung*, Z. Sun*
Chem Sci 9 483-487 (2018)
[123] Nanostructuring one-dimensional and amorphous lithium peroxide for high round-trip efficiency in lithium-oxygen batteries
A. Dutta, R. A. Wong, W. Park, K. Yamanaka, T. Ohta, Y. Jung* and H. R. Byon*
Nat Commun 9 680-689 (2018)
[122] The Role of Adsorbed CN and Cl on Au Electrode for Electrochemical CO2 Reduction
M. Cho†, J. T. Song†, S. Back†, Y. Jung*, J. Oh* (†equal contribution)
ACS Catalysis 8 1178–1185 (2018)
[121] Origin of Unusual Spinel-to-Layered Phase Transformation by Crystal Water
E. Yang, H. Kim, S. Kim, I. Kim, J. Kim, H. Ji, J. W. Choi*, Y. Jung*
Chem Sci 9 433-438 (2018)
[120] Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods and Artificial Intelligence
A. Aspuru-Guzik, K. Persson et al.
Mission Innovation: Innovation Challenge 6 (2018)


[119] One Dimensional Building Block for Molecular Separation: Laminated Graphitic Nanoribbons
D. W. Kim, I. Kim, J. Jang, Y. T. Nam, K. Park, K. O. Kwon, K. M. Cho, J. Choi, D. Kim, K. M. Kang, S. J. Kim, Y. Jung, H.-T. Jung*
Nanoscale 9 19114–19123 (2017)
[118] Balancing Activity, Stability and Conductivity of Nanoporous Core Shell Ir/IrO2 Oxygen Evolution Catalysts
Y-T. Kim*, P. Lopes, S-A. Park, A-Y. Lee, J. Lim, H. Lee, S. Back, Y. Jung, N. Danilovic, V. Stamenkovic, J. Erlebacher, J. Snyder, N. Markovic*
Nat Commun 8 1449 (2017)
[117] Probing surface oxide formations on SiO2-supported platinum nanocatalysts under CO oxidation
S. Oh, S. back, W. H. Doh, S. Y. Moon, J. Kim, Y. Jung*, J. Y. Park*
RSC Adv. 7 45003-45009 (2017)
[116] Multilayer Two-Dimensional Water Structure Confined in MoS2
K. Kwac I. Kim T. A. Pascal W. A. Goddard H. G. Park, Y. Jung*
J Phys Chem C 121 16021-16028 (2017)
[115] Highly active and selective Au thin layer on Cu polycrystalline surface prepared by galvanic displacement for the electrochemical reduction of CO2 to CO
J. Kim, H. Woo, S. Yun, H. Jung, S. Back, Y. Jung* Y. Kim*
Appl. Catal. B 213 211-215 (2017)
[114] Importance of Ligand Effects Breaking the Scaling Relation for Core–Shell Oxygen Reduction Catalysts
S. Back, Y. Jung*
ChemCatChem 9 3173 – 3179 (2017)
[113] TiC and TiN Supported Single Atom Catalysts for Dramatic Improvements in CO2 Electrochemical Reduction to CH4
S. Back, Y. Jung*
ACS Energy Letters 2 969-975 (2017)
[112] Stability, Molecular Sieving, and Ion Diffusion Selectivity of a Lamellar Membrane from 2D Molybdenum Disulfide
M. Deng, K. Kwac, M. Li, Y. Jung, H. G. Park*
Nano Lett 17 2342–2348 (2017)
[111] A Novel Fabrication of 3.6 nm High Graphene Nanochannels for Ultrafast Ion Transport
W. Jung, J. Kim, S. Kim, H. G. Park, Y. Jung, C. S. Han*
Adv Mater 29 1605854 (2017)
[110] EEWS 2016: Progress and Perspectives of Energy Science and Technology
J. Oh, J. W. Choi, C. T. Yavuz, S.-Y. Chung, J. Y. Park, Y. Jung
ACS Energy Lett 2 592-594 (2017)
[109] Artificial neural network for the configuration problem in solids
H. Ji and Y. Jung*
J Chem Phys 146 064103-064113 (2017)
[108] Heterogeneous Catalysis for Lithium–Sulfur Batteries: Enhanced Rate Performance by Promoting Polysulfide Fragmentations
T.-G. Jeong†, D. S. Choi†, H. Song†, J. Choi, S.-A. Park, S. H. Oh, H. Kim*, Y. Jung*, Y.-T. Kim* (†equal contribution)
ACS Energy Lett 2 327-333 (2017)
[107] Edge-functionalized Graphene Nanoribbon Frameworks for the Capture and Separation of Greenhouse Gases
Y. Byun, M. Cho, D. Kim, Y. Jung*, A. Coskun*
Macromolecules 50 523-533 (2017)
[106] Single-Atom Catalysts for CO2 Electroreduction with Significant Activity and Selectivity Improvements
S. Back, J. Lim, N. Kim, Y. Kim, and Y. Jung*
Chem Sci 8 1090-1096 (2017)
[105] Selective Nitrogen Capture by Porous Hybrid Materials Containing Accessible Transition Metal Ion Sites
J. W. Yoon, H. Chang, S. Lee, Y. K. Hwang, D. Hong, S. Lee, J. S. Lee, S. Jang, T. Yoon, K. Kawc, Y. Jung, R. Pillai, F. Faucher, A. Vimont, M. Daturi, G. Ferey, C. Serre, G. Maurin, Y. Bae, J. Chang*
Nature Mater 16 526-531 (2017)


[104] A Soft Damping Function for Dispersion Corrections with Less Overfitting
U. Ucak†, H. Ji†, Y. Singh, Y. Jung* (†equal contribution)
J Chem Phys 145 174104-174112 (2016)
[103] Tuning the Phase Stability of Sodium Metal Pyrophosphates for Synthesis of High Voltage Cathode Material
H. Kim†, C. S. Park†, J. W. Choi*, Y. Jung* (†equal contribution)
Chem Mater 28 6724-6730 (2016)
[102] The critical size of hydrogen-bonded alcohol clusters as effective Brønsted bases in solutions
S. Park, T. Kim, M. Ajitha, K. Kawc, Y. Lee, H. Kim, Y. Jung*, O, Kwon*
Phys Chem Chem Phys 18 24880-24889 (2016)
[101] Bi-functional Interface of Au and Cu for Improved CO2 Electroreduction
S. Back, J. Kim, Y. Kim, and Y. Jung*
ACS Appl Mater Interfaces 8 23022–23027 (2016)
[100] Unexpected solution phase formation of hollow PtSn alloy nanoparticles from Sn deposition on Pt dendritic structures
T. Kwon, J. Park, H. Baik, S. Back, B. Błasiak, M. Cho, Y. Jung*, and K. Lee*
CrystEngComm 18 6019-6023 (2016)
[99] Optimal Activation of Porous Carbon for High Performance CO2 Capture
J. H. Lee, K. Kwac, H. J. Lee, S. Y. Lim, D. S. Jung, Y. Jung*, J. W. Choi*
ChemNanoMat 2 528-533 (2016)
[98] Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material
C. Choi, H. Yoo, E. Goh, S. G. Cho*, Y. Jung*
J Phys Chem A 120 4249-4255 (2016)
[97] Observation of the wrapping mechanism in amine carbon dioxide molecular interactions on heterogeneous sorbents
D Thirion, V Rozyyev, J Park, J Byun, Y Jung, M Atilhan, CT Yavuz*
Phys Chem Chem Phys 18 14177 (2016)
[96] Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M2(dobpdc) Frameworks with Exceptional Structural Stability and Relation between Lewis Acidity and Adsorption Enthalpy
G, Yoo,+ W. Lee,+ H. Jo,+ J. Park,+ D. Ryu, K. Lim, D. Moon, H. Jung, J. Lim, S. Han,* Y. Jung,* C. Hong*
Chem-Eur J 22 7444 (2016)
[95] A potential role of substrate as a base for deprotonation pathway in Rh-catalysed C-H amination of heteroArenes: DFT insights
M. Ajitha, K. Huang, J. Kwak, H. Kim, S. Chang, Y. Jung*
Dalton Trans 45 7980 (2016)
[94] Defect-Controled Formation of Triclinic Na2CoP2O7 for 4V Sodium-Ion Batteries
H. Kim+, C. S. Park+, J.W. Choi*, Y. Jung* (+:equal contribution)
Angew Chem Int Ed 55 6662–6666 (2016)
[93] On the Mechanism of High Product Selectivity for HCOOH using Pb in CO2 Electroreduction
S. Back, J. Kim, Y. Kim*, Y. Jung*
Phys Chem Chem Phys 18 9652-9657 (2016)
[92] On the Mechanism of Electrochemical Ammonia Synthesis on the Ru Catalyst
S. Back, Y. Jung*
Phys Chem Chem Phys 18 9161-9166 (2016)
[91] Computational Analysis of Pressure-Dependent Optimal Pore Size for CO2 Capture with Graphitic Surfaces
K. Kwac, J. Lee, J. Choi*, Y. Jung*
J Phys Chem C 120 3978-3985 (2016)
[90] Alcohol Dimer is Requisite to Form an Alkyl Oxonium Ion in the Proton Transfer of a Strong (Photo)Acid to Alcohol
S. Park, Y. Lee, K. Kwac, Y. Jung*, O. Kwon*
Chem-Eur J 22 1-6 (2016)
[89] Special Issue of Theoretical chemistry in Korea: Professor Yoon Sup Lee and the early stages of theoretical chemistry in Korea
J. Lee, Y. Jung
Int J Quant Chem (Editorial) 116 561-562 (2016)
[88] A Perspective on the Density Matrix Purification for Linear Scaling Electronic Structure Calculations
J. Kim, Y. Jung*
Int J Quant Chem (Invited review) 116 563-568 (2016)
[87] Porous cationic polymers: The impact of counteranions and charges on CO2 capture and conversion
O. Buyukcakir, S.-H. Je, D. S. Choi, S. N. Talapaneni, Y. Seo, Y. Jung, K. Polychronopoulou, A. Coskun*
Chem Commun 52 934-937 (2016)


[86] Two-Dimensional Transition Metal Dichalcogenide Monolayers as Promising Sodium Ion Battery Anodes
E. Yang H. Ji Y. Jung*
J. Phys. Chem. C 119 26374-26380 (2015)
[85] Systematic Investigation of Effect of Polymerization Routes on the Gas Sorption Properties of Nanoporous Azobenzene Polymers
O. Buyukcakir+ S. H. Je+ J. Park H. A. Patel Y. Jung C. T. Yavuz* A. Coskun*
Chem.-Eur. J. 21 15320-15327 (2015)
[84] Mechanistic Study on C-C Bond Formation of a Nickel(I) Monocarbonyl Species with Alkyl Iodides; Experimental and Computational Investigations
C. Yoo, M. Ajitha, Y. Jung*, Y. Lee*
Organometallics 34 4305-4311 (2015)
[83] On the active sites of Au and Ag nanoparticle catalysts for CO2 electroreduction to CO
S. Back, M. Yeom, Y. Jung*
ACS Catalysis 5 5089-5096 (2015)
[82] Modulating the magnetic behavior of Fe(II)-MOF-74 by the high electron affinity of the guest molecule
S. Han, H. Kim, J. Kim, Y. Jung*
Phys Chem Chem Phys 17 16977-16982 (2015)
[81] A Perspective on The Electronic Structure Calculations for Properties of Battery Electrode Materials
H. Kim, Y. Jung*
Int J Quant Chem (Invited review) 115 (2015)
[80] The High Performance of Crystal Water Containing Manganese Birnessite Cathodes for Magnesium Batteries
K. Nam, S. Kim, S. Lee, M. Salama, I. Shterenberg, Y. Gofer, J. Kim, E. Yang, C. Park, J. Kim, S. Lee, W. Chang, S. Doo, Y. Jo, Y. Jung, D. Aurbach*, J. Choi*
Nano Lett 15 4071-4079 (2015)
[79] Critical Role of Crystal Water for a Layered Cathode Material in Sodium Ion Batteries
K. Nam, S. Kim, E. Yang, Y. Jung, E. Levi, D. Aurbach*, J. Choi*
Chem Matter 27 3721-3725 (2015)
[78] Skeletal Octahedral Nanoframe with Cartesian Coordinates via Geometrically Precise Nanoscale Phase Segregation in a Pt@Ni Core-Shell Nanocrystal
A. Oh, H. Baik+, D. S. Choi+, J. Y. Cheon+, B. Kim, H. Kim, S. J. Kwon, S. H. Joo*, Y. Jung*, K. Lee* (+:equal contribution)
ACS Nano 9 (2015)
[77] Effects of Boron Oxidation State on Electrocatalytic Activity of Carbons Synthesized from CO2
A. Byeon+, J. Park+, S.-Y. Baik, Y. Jung*, J. W. Lee* (+:equal contribution)
J Mater Chem A 3 5843-5849 (2015)
[76] Exploring the Possibilities of Two-Dimensional Transition Metal Carbides As Anode Materials for Sodium Batteries
E. Yang, H. Ji, J. Kim, H. Kim, Y. Jung*
Phys Chem Chem Phys 17 5000-5005 (2015)
[75] Selective Heterogeneous CO2 Electroreduction to Methanol
S. Back, H. Kim, Y. Jung*
ACS Catalysis 5 965-971 (2015)
[74] Analytical Double-Hybrid Density Functional Based on the Polynomial Series Expansion of Adiabatic Connection: A Quadratic Approximation
J.Kim and Y. Jung*
J Chem Theory Comp 11 45-54 (2015)
[73] Advances in Molecular Quantum Chemistry Contained in The Q-Chem 4 Program Package
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kuś, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio, H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, D. P. O’Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, J. Yang, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill and M. Head-Gordon*
Mol Phys 113 184-215 (2015)


[72] Assessments of Semilocal Density Functionals and Corrections for Carbon Dioxide Adsorption on Metal–Organic Frameworks
H. Ji, J. Park, M. Cho, and Y. Jung*
ChemPhysChem (invited review) 15 3157-3165 (2014)
[71] Improved Reversibility in Lithium-Oxygen Battery: Understanding Elementary Reactions and Surface Charge Engineering of Metal Alloy Catalyst
B. Kim, H. Kim, S. Back, K. Nam, Y. Jung, Y. Han*, J. Choi*
Sci Rep 4 4225 (2014)
[70] Can Metal-Organic Framework Separate 1-Butene from Butene Isomers?
H. Kim and Y. Jung*
J Phys Chem Lett 5 440-446 (2014)
[69] Ordered Supramolecular Gels Based on Graphene Oxide and Tetracationic Cyclophanes
S. Srinivasan, S. Je, S. Back, G. Barin, O. Buyukcakir, R. Guliyev, Y. Jung, A. Coskun*
Adv. Mater. 26 2725 - 2729 (2014)
[68] Hydrogen-Bond-Assisted Controlled C-H Functionalization via Adaptive Recognition of a Purine Directing Group
H. Kim, M. Ajitha, Y. Lee, J. Ryu, J. Kim, Y. Lee, Y. Jung*, S. Chang*
J Am Chem Soc 136 1132 (2014)
[67] Role of Intermediate Phase for Stable Cycling of Na7V4(P2O7)4PO4 in Sodium Ion Battery
S. Y. Lim+, H. Kim+, J. Chung, J. Lee, B. Kim, J. Choi, K. Chung, W. Cho, S. Kim, W. Goddard*, Y. Jung*, J. W. Choi* (+: equal contribution)
Proc Natl Acad Sci 111 599-604 (2014)
[66] Carbon Nanofluidics of Rapid Water Transport for Energy Applications
H. Park* and Y. Jung*
Chem Soc Rev (invited review) 43 565-576 (2014)


[65] Origin of Selective Guest-Induced Magnetism Transition in Fe/MOF-74
J. Park+, H. Kim+, Y. Jung* (+: equal contribution)
J Phys Chem Lett 4 2530-2534 (2013)
[64] The Binding Nature of Light Hydrocarbons on Fe/MOF-74 for Gas Separation
H. Kim+, J. Park+, Y. Jung* (+: equal contribution)
Phys Chem Chem Phys 15 19644-19650 (2013)
[63] Directing the Structural Features of N2-Phobic Nanoporous Covalent Organic Polymers for CO2 Capture and Separation
H.Patel, S. Je, J. Park, Y. Jung, A. Coskun*, C. Yavuz*
Chem Eur J 19 1-10 (2013)
[62] Flow-induced voltage generation over monolayer graphene in the presence of herringbone grooves
S. Lee, Y. Kang, W. Jung, Y. Jung, S. Kim, H. Noh*
Nanoscale Res Lett 8 487 (2013)
[61] Between Scylla and Charybdis: Hydrophobic Graphene-Guided Water Diffusion on Hydrophilic Substrates
J. Kim, J. Choi, M. Lee, B. Park*, D. Bukhvalov, Y. Son, D. Yoon, H. Cheong, J. Yun, Y. Jung, J. Park*, M. Salmeron
Sci Rep 3 2309 (2013)
[60] Strengthening Effect of a Single Atomic Layer Graphene in Metal-Graphene Nanolayered Composite
Y. Kim, J.Lee, M.S. Yeom, J.W. Shin, H. Kim, Y. Cui, J.W. Kysar, J. Hone, Y. Jung*, S. Jeon*, S.M. Han*
Nature Commun 4 2114 (2013)
[59] On the structure of Si(100) surface: Importance of higher order correlations for buckled dimer
S. Back, J.A. Schmidt, H. Ji, J. Heo, Y. Shao, Y. Jung*
J Chem Phys 138 204709 (2013)
[58] Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes
H. Ji, Y. Shao, W.A. Goddard, Y. Jung*
J Chem Theor Comput 9 1971-1976 (2013)
[57] Flow-induced Voltage Generation In Non-ionic Liquids Over Monolayer Graphene
S.H. Lee, S. Lee, Y. Jung, C.-S. Han*
Appl Phys Lett 102 063116 (2013)
[56] Anomalous Manganese Activation of a Pyrophosphate Cathode in Sodium Ion Batteries: A Combined Experimental and Theoretical Study
C. Park+, H. Kim+, R. A. Shakoor+, E. Yang, S. Y. Lim, R. Kahraman, Y. Jung*, J. W. Choi* (+: equal contribution)
J Am Chem Soc 135 2787-2792 (2013)
[55] Molecular Dynamics Simulations for Thermal Transport Behavior of InAs Nanotubes: A Role of Symmetry
S. Yi, I. Kim, T. Pascal, Y. Jung*
Comput Mater Sci 70 8-12 (2013)
[54] Unprecedented high temperature CO2 selectivity in N2-phobic nanoporous covalent organic polymers
H.A. Patel, S.H. Je, J. Park, D.P. Chen, Y. Jung, C.T. Yavuz*, A. Coskun*
Nature Commun 4 1357 (2013)
[53] Highly Stable Nanoporous Sulfur bridged Covalent Organic Polymers for Carbon Dioxide Removal
H.A. Patel, F. Karadas, J. Byun, J. Park, E. Deniz A. Canlier, Y. Jung*, M. Atilhan*, C.T. Yavuz*
Adv Funct Mater 23 2270-2276 (2013)
[52] Na2FeP2O7 as a Promising Iron-based Pyrophosphate Cathode for Sodium Rechargeable Batteries: A Combined Experimental and Theoretical Study
H. Kim+, R. A. Shakoor+, C. Park, S. Y. Lim, J-S. Kim, Y. N. Jo, W. Cho, K. Miyasaka, R. Kahraman, Y. Jung*, J. W. Choi* (+: equal contribution)
Adv Funct Mater 23 1147-1155 (2013)


[51] Rollover Cyclometalation Pathway in Rhodium Catalysis: Dramatic NHC Effects in the C-H Bond Functionalization
J. Kwak, Y. Ohk, Y. Jung*, S. Chang*
J Am Chem Soc 138 17778-17788 (2012)
[50] On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields
Tod A. Pascal*, Daniel Schärf, Yousung Jung, Thomas D. Kühne
J Chem Phys 137 244507 (2012)
[49] Site-Specific Transition Metal Occupation in Multicomponent Pyrophosphate for Improved Electrochemical and Thermal Properties in Lithium Battery Cathodes: A Combined Experimental and Theoretical Study
R. A. Shakoor+, H. Kim+, W. Cho, S. Y. Lim, H. Song, J. W. Lee, J. K. Kang, Y. Kim, Y. Jung*, J. W. Choi* (+: equal contribution)
J Am Chem Soc 134 11740-11748 (2012)
[48] Electrochemical and Thermal Properties of NASICON Structured Na3V2(PO4)3 as a Sodium Rechargeable Battery Cathode: A Combined Experimental and Theoretical Study
S. Y. Lim, H. Kim, R. A. Shakoor, Y. Jung, J. W. Choi*
J Electrochem Soc 159 A1393-A1397 (2012)
[47] Accurate Ab Initio Based Force Field for Predictive Simulations of MOFs and ZIFs: Development and Applications for MTV-MOFs
S.S. Han*, D. Kim, D. H. Jung, S. Cho, S.-H. Choi, Y. Jung*
J Phys Chem C 116 20254-20261 (2012)
[46] Tuning Metal-Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution
J. Park, H. Kim, S. Han, Y. Jung*
J Phys Chem Lett 3 826-829 (2012)
[45] Ab initio study of the sodium intercalation and intermediate phases in Na0.44MnO2 for sodium-ion battery
H. Kim, D.Kim, D.Seo, M.S. Yeom, K. Kang, D. Kim*, Y. Jung*
Chem Mater 26 (2012)
[44] Predictions of the sulfur and carbon kinetic isotope effects in the OH + OCS reaction
J.A. Schmidt*, M.S. Johnson, Y. Jung, S. Hattori, S.O. Danielache, N. Yoshida
Chem Phys Lett 531 64-69 (2012)
[43] High capacity carbon dioxide adsorption by inexpensive covalent organic polymers
H.A. Patel, F. Karadas, A. Canlier, J. Park, E. Deniz, Y. Jung, M. Atilhan*, C.T. Yavuz*
J Mater Chem 22 8431-8437 (2012)
[42] Local intermolecular interactions for selective CO2 capture by zeolitic imidazole frameworks: Energy decomposition analysis
J.Y. Park, Y.S. Lee*, Y. Jung*
J Nanoparticle Res 14 793 (2012)
[41] The Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic
T. Pascal, S.-T. Lin, W.A. Goddard*, Y. Jung*
J Phys Chem Lett 3 294-298 (2012)
[40] Reply to Comment On "On the optimial purification scheme of the one-particle density matrix"
J. Kim, Y. Jung*
Chem Phys Lett 527 86-88 (2012)
[39] Combinatorial Screening of highly active Pd binary catalysts for electrochemical reduction of oxygen
K. Lee, J.W. Lee, Y. Jung*, S.I. Woo*
ACS Comb Sci 14 10-16 (2012)
[38] Size Effect of RhPt Bimetallic Nanoparticles in Catalytic Activity of CO Oxidation; Role of Surface Segregation
J. Y. Park, Y. Zhang, S. H. Joo, Y. Jung, G. A. Somorjai*
Catalysis Today 181 133-137 (2012)


[37] Superexchange-like interaction of encaged molecular oxygen in nitrogen-doped water cages of clathrate hydrates
K. Shin, M. Cha, W. Lee, H. Kim, Y. Jung, J. Dho, J. Kim, H. Lee
J Am Chem Soc 133 20399 (2011)
[36] A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
Y. Zhang, X. Xu*, Y. Jung*, W.A. Goddard*
Proc Natl Acad Sci 108 19896-19900 (2011)
[35] Accelerated purification using generalized non-purifying intermediate functions for large scale self-consistent field calculations
J. Kim, Y. Jung*
J Chem Theor Comp (Letter) 7 3853-3858 (2011)
[34] Entropy and the driving force for the filling of carbon nanotubes with water
< Highlighted in C&EN on July 25, 2011, Nature Materials Research Highlights on August, 2011, in This Week in PNAS on July 19, 2011, and ScienceDaily on August 15, 2011 >>
Tod Pascal, W.A. Goddard*, Y. Jung*
Proc Natl Acad Sci 108 11794 (2011)
[33] Amidoximes: Promising Candidates for CO2 Capture
S. Zulfigar, F.Karadas, J. Park, G.D. Stucky, Y. Jung*, M. Atilhan*, C.T. Yavuz*
Energy Env Sci (communication) 4 4528 (2011)
[32] On the mechanim of enhanced oxygen reduction reaction in nitrogen-doped graphene nanoribbons
H. Kim, K. Lee, S.I. Woo, Y. Jung*
Phys Chem Chem Phys 13 17505 (2011)
[31] Intramolecular Aromatic Carbenoid Insertion of Biaryldiazoacetates for the Regioselective Synthesis of Fluorenes
J. Kim, Y. Ohk, S.H. Park, Y. Jung*, S. Chang*
Chem Asian J 6 2040 (2011)
[30] On the optimial purification scheme of the one-particle density matrix
J. Kim, Y. Jung*
Chem Phys Lett 511 159 (2011)
[29] Microscopic structure and dynamics of air/water interface by computer simulations: Comparison with sum-frequency generation experiments
Y. Wang, N. Hodas*, Y. Jung, R.A. Marcus
Phys Chem Chem Phys 13 5388 (2011)
[28] New insights into the structure of the vapor/water interface from large scale first-principles simulations
T.D. Kühne ,* T.A. Pascal E. Kaxiras Y. Jung*
J Phys Chem Lett 2 105 (2011)
[27] Direct Observation of Atomic Hydrogen Generated from Water Framework of Clathrate Hydrates
K. Shin, M. Cha, H. Kim, Y. Jung, Y.S. Kang, H. Lee*
Chem Commun 47 674 (2011)


[26] Comment on "Inaccuracy of density functional theory calculations for dihydrogen binding energetics onto Ca cation centers"
Y. Ohk, Y.-H. Kim*, Y. Jung*
Phys Rev Lett 104 179601 (2010)
[25] Protruding interfacial OH groups and ‘on water’ heterogeneous catalysis
Y. Jung, R. A. Marcus
J. Phys.: Condens. Matter 22 284117 (2010)

Before KAIST (~2009. 3)

[24] Effects of ligands and spin-polarization on the preferred conformation of distannynes
W. Kurlancheek, Y. Jung, M. Head-Gordon
Dalton Trans 4428 (2008)
[23] On the theory of organic catalysis "on water"
Y. Jung, R. A. Marcus
J Am Chem Soc 129 5492 (2007)
[22] Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity
Y. Jung, Y. Shao, M. Head-Gordon
J Comp Chem 28 1953 (2007)
[21] Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy
K. Kwac, C. Lee, Y. Jung, J. Han, K. Kwak, J. Zhengg, M. D. Fayer, M. Cho
J Chem Phys 125 244508 (2006)
[20] Advances in methods and algorithms in a modern quantum chemistry program package (Q-CHEM 3)
Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr, R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Yeh Lin, T. Van Voorhis, S. Hung Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. Min Rhee, J. Ritchie, E. Rosta, C. David Sherrill, A. C. Simmonett, J. E. Subotnik, H. Lee Woodcock Iii, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer Iii, J. Kong, A. I. Krylov, P. M. W. Gill and M. Head-Gordon*
Phys Chem Chem Phys 8 3172 (2006)
[19] A fast correlated electronic structure method for computing interaction energies of van der Waals complexes applied to the fullerene-porphyrin dimer
Y. Jung, M. Head-Gordon
Phys Chem Chem Phys 8 2831 (2006)
[18] Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: Diradical character and reactivity
Y. Jung, M. Brynda, P. Power, M. Head-Gordon
J Am Chem Soc 128 7185 (2006)
[17] A fast implementation of perfect pairing and imperfect pairing using the resolution of the identity approximation
A. Sodt, G. J. O. Beran, Y. Jung, M. Head-Gordon
J Chem Theor Comp 2 300 (2006)
[16] Fast electronic structure methods for strongly-correlated molecular systems
M Head-Gordon, G. J. O. Beran, A. Sodt, Y.Jung
J Phys: Conference Series (SciDAC) 16 232 (2005)
[15] A resolution-of-the-identity implementation of the local triatomics-in-molecules model for second-order Møller-Plesset perturbation theory with application to alanine tetrapeptide conformational energies
R. DiStasio, Y. Jung, M. Head-Gordon
J Chem Theor Com 1 862 (2005)
[14] Scaled opposite spin second order Møllet-Plesset theory with improved physical description of long-range dispersion interactions
R. Lochan, Y. Jung, M. Head-Gordon
J Phys Chem A 109 7598 (2005)
[13] Auxiliary basis expansions for large-scale electronic structure calculations
Y. Jung, A. Sodt, P. M. W. Gill, M. Head-Gordon
Proc Natl Acad Sci 102 6692 (2005)
[12] Cycloaddition of benzene on Si(100) and its surface conversions
Y. Jung, M. S. Gordon
J Am Chem Soc 127 3131 (2005)
[11] Intermolecular π-to-π bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerization
D. Small, V. Zaitsev, Y. Jung, S. V. RosoKha, M .Head-Gordon, J. K. Kochi
J Am Chem Soc 126 13850 (2004)
[10] Scaled opposite spin second order Møller-Plesset correlation energy: An economical electronic structure method
Y. Jung, R. Lochan, T. Dutoi, M. Head-Gordon
J Chem Phys 121 9793 (2004)
[9] Wavefunction analysis: An orbital based approach to multiradical character
T. Dutoi, Y. Jung, M. Head-Gordon
J Phys Chem A 108 10270 (2004)
[8] What is the nature of the long bond in the [TCNE]22- dimer?
Y. Jung, M. Head-Gordon
Phys Chem Chem Phys (communication) 6 2008 (2004)
[7] 2π aromaticity of 4-membered ring 6π-electron systems: N2S2 and Li2C4H4
Y. Jung, T. Heine, P.v.R. Schleyer, M. Head-Gordon
J Am Chem Soc 126 3132 (2004)
[6] Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations
Y. Jung, Y. Shao, M. S. Gordon, D. Doren, M. Head-Gordon
J Chem Phys 119 10917 (2003)
[5] Controlling the extent of diradical character by utilizing neighboring group interactions
Y. Jung, M. Head-Gordon
J Phys Chem A 107 7475 (2003)
[4] How diradicaloid is a stable diradical?
Y. Jung, M. Head-Gordon
ChemPhysChem 4 522 (2003)
[3] An ab initio study of the structure of two-, three-, and five-dimer silicon clusters: An approach to the Si(100) surface
Y. Jung, Y. Akinaga, K. D. Jordan, M. S. Gordon
Theor Chem Acc 109 268 (2003)
[2] Adsorption of water on the Si(100) surface: An ab initio and QM/MM cluster study
Y. Jung, C. H. Choi, M. S. Gordon
J Phys Chem B 105 4039 (2001)
[1] Guest-induced binding site organization of self-assembled Pd(II) complexes
G. Ma, Y. Jung, D. S. Chung, J.-I. Hong
Tetrahedron Lett 40 (1999)