Paper1 - MICC

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2024

223

Machine learning-enabled fast exploration of stable and active single-atom catalysts for oxygen evolution reaction
W. Park, J. Noh, G. Gu, G. Nam, S. Jung, Y. Kim, Y. Jung*
The Innovation Materials (Accepted)

222

Synthesizability of Materials Stoichiometry using Semi-Supervised Learning
J. Jang^†, J. Noh^†, L. Zhou, G. Gu, J. M. Gregoire, Y. Jung*
Matter (Accepted)

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. Commun. 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
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)

# 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

2023

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)

2022

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)

2021

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*
Top. 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)

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 Environ. 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)

2019

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)

2018

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*
Sci 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)

2017

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 Lett. 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*
Nat. Mater. 16 526-531 (2017)

2016

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)

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)

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)

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)

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)

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 T. 45 7980 (2016)

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)

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)

On the Mechanism of Electrochemical Ammonia Synthesis on the Ru Catalyst
S. Back, Y. Jung*
Phys. Chem. Chem. Phys. 18 9161-9166 (2016)

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)

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)

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)

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)

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)

2015

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)

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)

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)

On the active sites of Au and Ag nanoparticle catalysts for CO2 electroreduction to CO
S. Back, M. Yeom, Y. Jung*
ACS Catal. 5 5089-5096 (2015)

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)

A Perspective on The Electronic Structure Calculations for Properties of Battery Electrode Materials
H. Kim, Y. Jung*
Int. J. Quantum Chem. (Invited review) 115 (2015)

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)

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)

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)

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)

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)

Selective Heterogeneous CO2 Electroreduction to Methanol
S. Back, H. Kim, Y. Jung*
ACS Catal. 5 965-971 (2015)

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. Comput. 11 45-54 (2015)

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)

2014

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)

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)

Can Metal-Organic Framework Separate 1-Butene from Butene Isomers?
H. Kim and Y. Jung*
J. Phys. Chem. Lett. 5 440-446 (2014)

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)

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)

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)

Carbon Nanofluidics of Rapid Water Transport for Energy Applications
H. Park* and Y. Jung*
Chem. Soc. Rev. (invited review) 43 565-576 (2014)

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)

2013

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)

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)

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)

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)

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*
Nat. Commun. 4 2114 (2013)

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)

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)

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)

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)

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)

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*
Nat. Commun. 4 1357 (2013)

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)

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)

2012

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)

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)

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)

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)

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)

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)

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)

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)

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. A 22 8431-8437 (2012)

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)

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)

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)

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)

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*
Catal. Today 181 133-137 (2012)

2011

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)

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)

Accelerated purification using generalized non-purifying intermediate functions for large scale self-consistent field calculations
J. Kim, Y. Jung*
J. Chem. Theor. Comput (Letter) 7 3853-3858 (2011)

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)

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)

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)

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)

On the optimial purification scheme of the one-particle density matrix
J. Kim, Y. Jung*
Chem. Phys. Lett. 511 159 (2011)

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)

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)

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)

2010

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)

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)

Effects of ligands and spin-polarization on the preferred conformation of distannynes
W. Kurlancheek, Y. Jung, M. Head-Gordon
Dalton Trans. 4428 (2008)

On the theory of organic catalysis “on water”
Y. Jung, R. A. Marcus
J. Am. Chem. Soc. 129 5492 (2007)

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)

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)

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)

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)

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)

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. Comput. 2 300 (2006)

Fast electronic structure methods for strongly-correlated molecular systems
M Head-Gordon, G. J. O. Beran, A. Sodt, Y.Jung
J. Phys.: Conf. Ser. (SciDAC) 16 232 (2005)

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. Theory. Comput. 1 862 (2005)

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)

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)

Cycloaddition of benzene on Si(100) and its surface conversions
Y. Jung, M. S. Gordon
J. Am. Chem. Soc. 127 3131 (2005)

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)

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)

Wavefunction analysis: An orbital based approach to multiradical character
T. Dutoi, Y. Jung, M. Head-Gordon
J. Phys. Chem. A 108 10270 (2004)

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)

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)

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)

Controlling the extent of diradical character by utilizing neighboring group interactions
Y. Jung, M. Head-Gordon
J. Phys. Chem. A 107 7475 (2003)

How diradicaloid is a stable diradical?
Y. Jung, M. Head-Gordon
ChemPhysChem 4 522 (2003)

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)

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)

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)