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217. Work Function Tuning of a Weak Adhesion Homojunction for Stable Perovskite Solar Cells

C Zhang, Y Son, H Kim, S-H Lee, X Liang, G Fu, S-U Lee, D-A Park, Q Jiang, K Zhu, N-G Park*

Joule, in press

216. Atomic-Level Insights into Defect-Driven Nitrogen Doping of Reduced Graphene Oxide

G Kang, H Kim*, H-K Lim*

Catalysts 2024, 14(4), 242

215. Elucidating Solvatochromic Shifts in Two-Dimensional Photocatalysts by Solving the Bethe–Salpeter Equation Coupled with Implicit Solvation Method
S-J Kim, S Lebègue*, S Ringe*, H Kim*

Journal of Physical Chemistry Letters, 15(17), 4575-4580

214. Molecular Dynamics Studies of Atomistically Determined Fibrillar Assemblies: Comparison of the Rippled β-Sheet, Pleated β-Sheet, and Herringbone Structures

H Lee, MY Yang, JA Raskatov, H Kim, WA Goddard III*

Journal of Physical Chemistry Letters, 15(17), 4568-4574

213. Threading Subunits for Polymers to Predict the Equilibrium Ensemble of Solid Polymer Electrolytes
J Park, WJ Kim, YJ Kim*, EK Lee*, H Kim*

Journal of Physical Chemistry Letters, 15(5), 1227-1233

212. Selective Reactivity-Assisted Sacrificial Additive Coating for Surface Passivation of Wide Bandgap Perovskite Solar Cells with Cesium Tetrafluoroborate

J Koh, D Kim, SW Park,H Kim, K-H Hong*, B Shin*

Journal of Materials Chemistry A, 12, 4290-4298

211. Atomically-Thin Holey 2D Nanosheets of Defect-Engineered MoN–Mo5N6 Composites as Effective Hybridization Matrices

J Lee, J Lee, X Jin, H Kim*, S-J Hwang*

Small, 20(9), 2306781


210. Iridium-Cooperated, Symmetry-Broken Manganese Oxide Nanocatalyst for Water Oxidation

S Park+, T Jang+, S Choi+, YH Lee, KH Cho, MY Lee, H Seo, HK Lim, Y Kim, J Ryu, SW Im, MG Kim, J-S Park, M Kim, K Jin, SH Kim, G-S Park, H Kim*, KT Nam*

+equal contribution

Journal of the American Chemical Society, 145, 49, 26632-26644

-highlighted by Nature Synthesis 3, 4 (2024) (link)

209. Chemical Physics of Electrochemical Energy Materials

L Zhuang, Y Xia, Q Zhang*, H Kim

Journal of Chemical Physics, 159, 190401 (Editorial)

208. Compositional Design for High-Efficiency All-Inorganic Tin Halide Perovskite Solar Cells

SW Park, JH Heo, HJ Lee, H Kim, SH Im*, K-H Hong*

ACS Energy Letters, 8, 12, 5061-5069

207. Defect-Regulated Two-Dimensional Superlattice of Holey g-C3N4–TiO2 Nanohybrids: Contrasting Influence of Vacancy Content on Hybridization Impact and Photocatalyst Performance
NH Kwon, J Park, X Jin, S-J Kim, H Kim*, S-J Hwang*

ACS Nano, 17, 23, 23732-23745

206. Unravelling the Complex Causality Behind Fe–N–C Degradation in Fuel Cells

G Bae, MM Kim, MH Han, J Cho, DH Kim, M-T Sougrati, J Kim, K-S Lee, SH Joo, WA Goddard III, H-S Oh*, H Kim*, F Jaouen*, CH Choi*

Nature Catalysis, 6, 1140-1150

205. Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study

H Lee, WA Goddard, JH Cha, WJ Choi*, SH Noh*, H Shin*, H Kim*

Journal of Physical Chemistry B, 127(41) 8993–8999

204. 2023 Roadmap on Molecular Modelling of Electrochemical Energy Materials

Chapter 13: Density functional theory in classical explicit solvents (DFT-CES): efforts towards understanding the unseen, buried electric double layer

C Zhang*, J Cheng*, Y Chen, M Chan, Q Cai, RP Carvalho, CFN Marchiori, D Brandell, CM Araujo, M Chen, X Ji, G Feng, K Goloviznina, A Serva, M Salanne, T Mandai, T Hosaka, M Alhanash, P Johansson, Y Qiu, H Xiao, MH Eikerling, R Jinnouchi, MM Melander, G Kastlunger, A Bouzid, A Pasquarello, S-J Shin, MM Kim, H Kim, K Schwarz, R Sundararaman

Journal of Physics: Energy, 5, 041501 (invited perspective)

203. Splitting of Hydrogen Atoms into Proton–Electron Pairs at BaO–Ru Interfaces for Promoting Ammonia Synthesis under Mild Conditions

Y Baik+, M Kwen+, K Lee, S Chi, S Lee, K Cho, H Kim*, M Choi*

+equal contribution

Journal of the American Chemical Society, 145(20), 11364–11374144

202. Morphology and Performance Enhancement through the Strong Passivation Effect of Amphoteric Ions in Tin-based Perovskite Solar Cells
DH Ryu, N Khan, J-G Park, D Paik, BJ Kang, NJ Jeon, S Lee, HK Lee, SK Lee, WS Shin, J-C Lee, H Kim*, K-H Hong*, SH Im*, CE Song*

Small, 19(39), 2302418

201. Effect of Surface Termination on Carrier Dynamics of Metal Halide Perovskites: Ab Initio Quantum Dynamics Study

Y Ha, Y Son, D Paik, K-H Hong*, H Kim*

Electronic Materials Letters, 19, 588-597

200. Anion-Induced Interfacial Liquid Layers on LiCoO2 in Salt-in-Water Lithium-Ion Batteries

H Oh+, S-J Shin+, E Choi, H Yamagishi, T Ohta, N Yabuuchi, H-G Jung, H Kim*, HR Byon*

+equal contribution

JACS Au, 3(5), 1392-1402

199. Structural Heterogeneity of Single-Atom Catalysts and True Active Site Generation via Ligand Exchange during Electrochemical H2O2 Production

S Chi, SG Ji, M Kim, H Kim, CH Choi*, M Choi*

Journal of Catalysis, 419, 49-57

198. Conformational Landscapes of Artificial Peptides Predicted by Various Force Fields: Are We Ready to Simulate β-Amino Acids?

J Park, H-S Lee, H Kim*, J-M Choi*

Physical Chemistry Chemical Physics, 25, 7466-7476

197. Active and Stable PtP2-based Electrocatalyst Solves the Phosphate Poisoning Issue of High Temperature Fuel Cell
J-H Yu, KP Singh, S-J Kim, T-H Kang, K-S Lee, H Kim, S Ringe*, J-S Yu*
Journal of Materials Chemistry A, 11, 6413-6427


196. Highly Conductive p-Type Transparent Conducting Electrode with Sulfur-Doped Copper Iodide
K Ahn, GH Kim, S-J Kim, J Kim, G-S Ryu, P Lee, B Ryu, JY Cho, Y-H Kim, J Kang, H Kim, Y-Y Noh*, M-G Kim*
Chemistry of Materials, 34, 23, 10517–10527

195. Role of Surface Strain at Nanocrystalline Pt{110} Facets in Oxygen Reduction Catalysis
H Ahn, H Ahn, J An, H Kim*, JW Hong*, SW Han*

Nano Letters, 22, 22, 9115-9121

194. Enhanced Electroreduction of CO2 by Ni−N−C Catalysts from the Interplay Between Valency and Local Coordination Symmetry

D Shin, H Choi, J An, CH Sohn, CH Choi, H Shin*, H Kim*

Journal of Materials Chemistry A, 10, 22523-22530

193. Cationic Additive with a Rigid Solvation Shell for High-Performance Zinc Ion Batteries

M Kim, S-J Shin, J Lee, Y Park, Y Kim, H Kim*, JW Choi*

+equal contribution

Angewandte Chemie, 61, 47, e202211589

192. A Unifying Mechanism for Cation Effect Modulating C1 and C2 Productions from CO2 Electroreduction

S-J Shin, H Choi, S Ringe, DH Won, H-S Oh, DH Kim, T Lee, D-H Nam, H Kim*, CH Choi*

Nature Communications, 13, 5482

191. Biodegradable Block Copolymer–Tannic Acid Glue

J Park, E Park, SQ Choi, J Wu, J Park, H Lee, H Kim, Haeshin Lee*, Myungeun Seo*

JACS Au, 2, 9, 1978-1988

190. Thermodynamics of π–π Interactions of Benzene and Phenol in Water

D Paik, H Lee, H Kim*, J-M Choi*

International Journal of Molecular Science, 23, 17, 9811

(Special Issue: State-of-the-Art Physical Chemistry and Chemical Physics in Korea)

189. GW Quasiparticle Energies and Bandgaps of Two-Dimensional Materials Immersed in Water

S-J Kim, S Lebègue, S Ringe*, H Kim*

Journal of Physical Chemistry Letters, 13, 32, 7574-7582

188. Hydrogen Spillover in Nonreducible Oxides: Mechanism and Catalytic Utilization
S Lee, H Kim, R Ryoo, JY Park, M Choi*

Nano Research, 15, 10357-10365

187. A Bimetallic PdCu–Fe3O4 Catalyst with an Optimal d-band Centre for Selective N-methylation of Aromatic Amines with Methanol
JH Cho, Y Ha, A Cho, J Park, J Choi, Y Won, H Kim*, BM Kim*

Catalysis Science and Technology, 12, 3524-3533

186. Interface Rich CuO/Al2CuO4 Surface for Selective Ethylene Production from Electrochemical CO2 conversion

S Sultan+, H Lee+, S Park+, MM Kim+, A Yoon, H Choi, T-H Kong, Y-J Koe, H-S Oh, Z Lee*, H Kim*, W Kim*, Y Kwon*

+equal contribution

Energy Environmental Science, 15, 2397-2409

185. Triphasic Metal Oxide Photocatalyst for Reaction Site-Specific Production of Hydrogen Peroxide from Oxygen Reduction and Water Oxidation
K-H Kim, S-J Kim, WH Choi, H Lee, BC Moon, GH Kim, JW Choi, DG Park, JH Choi, H Kim*, JK Kang*

Advanced Energy Materials, 12, 18, 2104052

184. Density Functional Theory in Classical Explicit Solvents: Mean-field QM/MM Method for Simulating Solid–liquid Interfaces
T Jang+, D Paik+, S-J Shin, H Kim*

+equal contribution

Bulletin of the Korean Chemical Society, 43, 4, 476-483

183. Electronic Interaction Between Transition Metal Single-atoms and Anatase TiO2 Boosts CO2 Photoreduction with H2O
B-H Lee+, E Gong+, M Kim+, S Park, HR Kim, J Lee, E Jung, CW Lee, J Bok, Y Jung, YS Kim, K-S Lee, S-P Cho, J-W Jung, C-H Cho, S Lebègue, KT Nam, H Kim*, S-I In*, T Hyeon*

+equal contribution

Energy Environmental Science, 15, 601-609

182. On the Importance of the Electric Double Layer Structure in Aqueous Electrocatalysis
S-J Shin+, DH Kim+, G Bae+, S Ringe, H Choi, H-K Lim, CH Choi*, H Kim* 

+equal contribution

Nature Communications, 13, 174

181. Enhanced Light Emission through Symmetry Engineering of Halide Perovskites
Y Ha, J-G Park, K-H Hong*, H Kim*

Journal of the American Chemical Society, 144, 1, 297-305

180. Multilayer Conductive Hybrid Nanosheets as Versatile Hybridization Matrices for Optimizing the Defect Structure, Structural Ordering, and Energy-Functionality of Nanostructured Materials
NH Kwon, X Jin, S-J Kim, H Kim*, S-J Hwang*

Advanced Science, 9, 2, 213042


179. In Situ Mapping and Local Negative Uptake Behavior of Adsorbates in Individual Pores of Metal–Organic Frameworks
SR Shin, HS Cho, Y Lee, S Gim, YM Jung, H Kim, O Terasaki, JK Kang*
Journal of the American Chemical Society, 143, 49, 20747–20757

178. A Catalytic Approach of Blending CO2-activating MOF Struts for Cycloaddition Reaction in a Helically Interlaced Cu(II) Amino Acid Imidazolate Framework: DFT-corroborated Investigation
AC Kathalikkattil, Y Gu, JF Kurisingal, H Lee, H Kim, Y Choe, D-W Park*

Research on Chemical Intermediates, 47, 3979-3997

177. Reversible Ligand Exchange in Atomically Dispersed Catalysts for Modulating the Activity and Selectivity of Oxygen Reduction Reaction
JH Kim+, D Shin+, J Kim+, JS Lim, VK Paidi, TJ Shin, HY Jeong, K-S Lee*, H Kim*, SH Joo*

+equal contribution

Angewandte Chemie, 60, 37, 20528-20534

176. Simultaneous Enhanced Efficiency and Stability of Perovskite Solar Cells Using Adhesive Fluorinated Polymer Interfacial Material
M Lyu, S Park, H Lee, BS Ma, SH Park, K-H Hong, H Kim, T-S Kim, JH Noh, HJ Son*, N-G Park*

ACS Applied Materials & Interfaces, 13(30), 35595-35605

175. Assessment and Prediction of Band Edge Locations of Nitrides using a Self-Consistent Hybrid Functional

S-J Kim, S Lebègue, H Kim*, WJ Kim*

Journal of Chemical Physics, 155, 024120

174. Physicochemical Understanding of the Impact of Pore Environment and Species of Adsorbates on Adsorption Behaviour

HS Cho,* H Tanaka, Y Lee, Y-B Zhang, J Jiang, M Kim, H Kim, JK Kang, O Terasaki

Angewandte Chemie, 60, 37, 20504-20510

173. Three-dimensional Amino Acid Backbone Cu-aspartate Metal–Organic Framework as a Catalyst for the Cycloaddition of Propylene Oxide and CO2

AC Kathalikkattil, Y Gu, JF Kurisingal, H Lee, H Kim, Y Choe, D-W Park*

Reaction Kinetics, Mechanisms and Catalysis, 133, 425-439

172. Microbially Guided Discovery and Biosynthesis of Biologically Active Natural Products

A Sarkar, EY Kim, T Jang, A Hongdusit, H Kim, J-M Choi, JM Fox*

ACS Synthetic Biology, 10(6), 1505-1519

171. Lattice Engineering to Simultaneously Control the Defect/Stacking Structures of Layered Double Hydroxide Nanosheets to Optimize Their Energy Functionalities

N Kim+, T-H Gu+, D Shin+, X Jin, H Shin, MG Kim, H Kim*, S-J Hwang*

+equal contribution

ACS Nano, 15(5), 8306-8318

170. Femtosecond Quantum Dynamics of Excited-State Evolution of Halide Perovskites: Quantum Chaos of Molecular Cations

Y Lee, H Kim, K-H Hong*, K Cho*

Journal of Physical Chemistry C, 125(19), 10676-10684

169. Tailoring Dynamic Metal‐Polymer Interaction to Improve Catalyst Selectivity and Longevity in Hydrogenation

K Hyun, Y Park, S Lee, J Lee, Y Choi, S-J Shin, H Kim, M Choi*

Angewandte Chemie, 60(22), 12482-12489

168. Selective Electrochemical Reduction of Nitric Oxide to Hydroxylamine by Atomically Dispersed Iron Catalyst

DH Kim+, S Ringe+, H Kim, S Kim, B Kim, G Bae, H-S Oh, F Jaouen, W Kim*, H Kim*, CH Choi*

+equal contribution

Nature Communications, 12, 1856

167. Redirecting Dynamic Surface Restructuring of a Layered Transition Metal Oxide Catalyst for Superior Water Oxidation

J Wang*, S-J Kim, J Liu, Y Gao, S Choi, J Han, H Shin, S Jo, J Kim, F Ciucci, H Kim, Q Li, W Yang, X Long, S Yang,* S-P Cho, KH Chae, MG Kim, H Kim*, J Lim*

Nature Catalysis, 4, 212-222

-highlighted as a front cover

166. Dynamic Transformation of a Ag+-Coordinated Supramolecular Nanostructure from a 1D Needle to a 1D Helical Tube via a 2D Ribbon Accompanying the Conversion of Complex Structures

JS Oh+, KY Kim+, J Park, H Lee, Y Park, J Cho, SS Lee, H Kim*, SH Jung*, JH Jung*

+equal contribution

Journal of the American Chemical Society, 143(8), 3113-3123

165. Identification of Single-Atom Ni Site Active toward Electrochemical CO2 Conversion to CO

H Kim+, D Shin+, W Yang+, DH Won+, H-S Oh, MW Chung, D Jeong, SH Kim, KH Chae, JY Ryu, J Lee, SJ Cho, J Seo*, H Kim*, CH Choi*

+equal contribution

Journal of the American Chemical Society, 143 (2), 925-933


164. Electron-deficient Titanium Single-atom Electrocatalyst for Stable and Efficient Hydrogen Production

I Jang, K Im, H Shin, K-S Lee, H Kim, J Kim, SJ Yoo*

Nano Energy, 78, 105151

163. Unveiling Electrode–Electrolyte Design-Based NO Reduction for NH3 Synthesis

DY Kim, D Shin, J Heo, H Lim, J-A Lim, HM Jeong, B-S Kim, I Heo, I Oh, B Lee, M Sharma, H Lim*, H Kim*, Y Kwon*

ACS Energy Letters, 5(11), 3647-3656

162. Monolayered g-C3N4 Nanosheet as an Emerging Cationic Building Block for Bifunctional 2D Superlattice Hybrid Catalysts with Controlled Defect Structures

NH Kwon+, S‐J Shin+, X Jin. Y Jung, G‐S Hwang, H Kim*, S‐J Hwang*

+equal contribution

Applied Catalysis B: Environmental, 227(15), 119191

161. Effect of Groundwater Ions (Ca2+, Na+, and HCO3-) on Removal of Hexavalent Chromium by Fe(II)-phosphate Mineral

S Bae, S Yoon, U Kaplan, H Kim, S Han, W Lee*
Journal of Hazardous Materials, 398(5), 122948

160. Time-resolved Observation of C-C Coupling Intermediates on Cu Electrodes for Selective Electrochemical CO2 Reduction

Y Kim, S Park, S-J Shin, W Choi, BK Min, H Kim, W Kim*, YJ Hwang*

Energy and Environmental Science, 13, 4301-4311

-selected in 2020 Energy and Environmental Science HOT Articles (link)

159. Spectroscopic Capture of a Low-spin Mn(IV)-oxo Species in Ni–Mn3O4 Nanoparticles during Water Oxidation Catalysis

S Park, K Jin, HK Lim, J Kim, KH Cho, S Choi, H Seo, MY Lee, YH Lee, S Yoon, M Kim, H Kim*, SH Kim*, KT Nam*

Nature Communications, 11, 5230

158. Operando Stability of Platinum Electrocatalysts in Ammonia Oxidation Reactions

H Kim, W Yang, WH Lee, MH Han, J Moon, C Jeon, D Kim, SG Ji, KH Chae, K-S Lee, J Seo, H-S Oh, H Kim, CH Choi*

ACS Catalysis, 10(19), 11674-11684

157. FexNi2-xP Alloy Nanocatalysts with Electron-Deficient Phosphorus Enhancing Hydrogen Evolution Reaction in Acidic Media

D Shin, HJ Kim, M Kim, D Shin, H Kim*, H Song*, S-I Choi*

ACS Catalysis, 10(19), 11665-11673

156. Intermetallic PtCu Nanoframes as Efficient Oxygen Reduction Electrocatalysts

HY Kim+, T Kwon+, Y Ha+, M Jun, H Baik, HY Jeong, H Kim*, K Lee*, SH Joo*

+equal contribution

Nano Letters, 20(10), 7413-7421

155. Thermal Transformation of Molecular Ni2+–N4 Sites for Enhanced CO2 Electroreduction Activity

YJ Sa+, H Jung+, D Shin+, HY Jeong, S Ringe, H Kim*, YJ Hwang*, SH Joo*

+equal contribution

ACS Catalysis, 10(19), 10920-10931

154. Electric Field Mediated Selectivity Switching of Electrochemical CO2 Reduction from Formate to CO on Carbon Supported Sn

M-Y Lee+, S Ringe+, H Kim*, S Kang*, Y Kwon*

+equal contribution

ACS Energy Letters, 5(9), 2987-2994

153. Activity-Stability Relationship in Au@Pt Nanoparticles for Electrocatalysis

DY Chung, S Park, H Lee, H Kim, Y-H Chung, JM Yoo, D Ahn, S-H Yu, K-S Lee, M Ahmadi, H Ju, HD Abruna, SJ Yoo*, BS Mun*, Y-E Sung*

ACS Energy Letters, 5(9), 2827-2834

152. High-performance p-channel Transistors with Transparent Zn Doped-CuI

A Liu, H Zhu, W-T Park, S-J Kim, H Kim, M-G Kim*, Y-Y Noh*

Nature Communications, 11, 4309

151. Dynamic Metal-Polymer Interaction for the Design of Chemoselective and Long-lived Hydrogenation Catalysts

S Lee+, S-J Shin+, H Baek, Y Choi, K Hyun, M Seo, K Kim, D-Y Koh, H Kim*, M Choi*

+equal contribution

Science Advances, 6(28), eabb7369

150. Water Slippage on Graphitic and Metallic Surfaces: Impact of Surface Packing Structure and Electron Density Tail

KJ Cho, S Gim, H-K Lim, C Kim*, H Kim*
Journal of Physical Chemistry C, 124(21), 11392-11400

149. Thermodynamics of Multicomponent Perovskites: A Guide to Highly Efficient and Stable Solar Cell Materials

S Kim, T Eom, Y-S Ha, K-H Hong*, H Kim*
Chemistry of Materials, 32(10), 4265–4272

148. Synergistic Control of Structural Disorder and Surface Bonding Nature to Optimize the Functionality of Manganese Oxide as an Electrocatalyst and a Cathode for Li–O2 Batteries

X Jin, M Park, S‐J Shin, Y Jo, MG Kim, H Kim, Y‐M Kang*, S‐J Hwang*

Small, 16(12), 1903265

147. A General Strategy to Atomically Dispersed Precious Metal Catalysts for Unravelling Their Catalytic Trends for Oxygen Reduction Reaction

JH Kim, D Shin, J Lee, DS Baek, TJ Shin, Y-T Kim, HY Jeong, JH Kwak, H Kim*, SH Joo*
ACS Nano, 14(2), 1990-2001​

146. uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding
M Kim+, WJ Kim+, T Gould, EK Lee*, S Lebègue*, H Kim*
+equal contribution
Journal of the American Chemical Society, 142(5), 2346-2354


145. Theoretical study of the microscopic origin of magnetocrystalline anisotropy in Fe16N2 and its alloys: comparison with the other L10 alloys

MH Han, WJ Kim*, EK Lee*, H Kim*, S Lebègue, JJ Kozak

Journal of Physics: Condensed Matter, 32, 035801

144. Selectivity Modulated by Surface Ligands on Cu2O/TiO2 Catalysts for Gas-Phase Photocatalytic Reduction of Carbon Dioxide

S Jeong, G-M Kim, G-S Kang, C Kim, H Lee, W-J Kim, YK Lee, S Lee, H Kim*, H-K Lim*, DC Lee*

Journal of Physical Chemistry C, 123(48), 29184-29191

143. Activity Origin and Multifunctionality of Pt-Based Intermetallic Nanostructures for Efficient Electrocatalysis

HY Kim+, JM Kim+, Y Ha+, J Woo, A Byun, TJ Shin, KH Park, HY Jeong*, H Kim*, JY Kim*, SH Joo*

+equal contribution

ACS Catalysis, 9(12), 11242-11254

142. Understanding the Relative Efficacies and Versatile Roles of 2D Conductive Nanosheets in Hybrid-type Photocatalyst

S Son, JM Lee, S-J Kim, H Kim, X Jin, KK Wang, M Kim, JW Hwang, W Choi, Y-R Kim*, H Kim*, S-J Hwang*

Applied Catalysis B: Environmental, 257, 117875

141. Structure, Dynamics, and Wettability of Water at Metal Interfaces

S Gim, KJ Cho, H-K Lim*, H Kim*

Scientific Reports, 9, 14805

140. An ab initio Study of the Ferroelectric In2Se3/graphene Heterostructure

T Ayadi*, L Debbichi, M Badawi, M Saida, H Kim, D Rocca, S Lebègue

Physica E: Low-dimensional Systems and Nanostructures, 114, 113582


139. Metal–Oxide Interfaces for Selective Electrochemical C–C Coupling Reactions

CW Lee+, S-J Shin+, H Jung, DLT Nguyen, SY Lee, WH Lee, DH Won, MG Kim, H-S Oh, T Jang, H Kim*, BK Min, YJ Hwang*

+equal contribution

ACS Energy Letters, 4, 2241-2248

138. Ligand-Controlled Direct Hydroformylation of Trisubstituted Olefins

T Shin, H Kim, S Kim, A Lee, M-S Seo, J Choi, H Kim, H Kim*

Organic Letters, 21, 5789-5792

137. Porous Metal-organic Framework CUK-1 for Adsorption Heat Allocation toward Green Applications of Natural Refrigerant Water

JS Lee, JW Yoon, PGM Mileo, KH Cho, J Park, K Kim, H Kim, MF de Lange, F Kapteijn, G Maurin*, SM Humphrey*, J-S Chang*

ACS Applied Materials & Interfaces, 11, 25778-25789

136. Experimental and Density Functional Theory Corroborated Optimization of Durable Metal Embedded Carbon Nanofiber for Oxygen Electrocatalysis

Y Ha, S Kang, K Ham, J Lee*, H Kim*

Journal of Physical Chemistry Letters, 10, 3019–3114


135. Self‐Assembly of a β‐Peptide Foldamer: The Role of the Surfactant in Three‐Dimensional Shape Selection

J Gong+, T Eom+, W Lee, AD Roy, S Kwon*, H Kim*, H-S Lee*

+equal contribution

ChemPlusChem, 84 (5), 481-487

134. Light Emission Enhancement by Tuning the Structural Phase of APbBr3 (A = CH3NH3, Cs) Perovskites

YJ Choi, L Debbichi, D-K Lee, N-G Park*, H Kim*, D Kim*

Journal of Physical Chemistry Letters, 10, 2135–2142

133. Ultrafast Charge Transfer Coupled with Lattice Phonons in Two-dimensional Covalent Organic Frameworks

TW Kim, S Jun, Y Ha, RK Yadav, A Kumar, C-Y Yoo, I Oh, H-K Lim, JW Shin, R Ryoo, H Kim*, J Kim*, J-O Baeg*, H Ihee*

Nature Communications, 10, 1873

132. Reversible and Cooperative Photoactivation of Single-atom Cu/TiO2 Photocatalysts

B-H Lee+, S Park+, M Kim, AK Sinha, SC Lee, E Jung, WJ Chang, K-S Lee, JH Kim, S-P Cho, H Kim*, KT Nam*, T Hyeon*

+equal contribution

Nature Materials, 18, 620-626


131. Enthalpy-entropy Interplay in π-Stacking Interaction of Benzene Dimer in Water

H Lee, F Dehez, C Chipot, HK Lim*, H Kim*

Journal of Chemical Theory and Computation, 15(3), 1538-1545

130. Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

WJ Kim+, MH Han+, S Lebègue, EK Lee*, H Kim*

+equal contribution

Frontiers in Chemistry, 7, 47 (invited article)

129. Probing Surface Chemistry at an Atomic Level; Decomposition of 1-Propanethiol on GaP(001)(2×4) Investigated by STM, XPS, and DFT

S Jeon*+, M Kim+, PW Doak, HA Atwater, H Kim*

+equal contribution

Journal of Physical Chemistry C, 123(5), 2964-2972



128. α‐MnO2 Nanowire‐Anchored Highly Oxidized Cluster as a Catalyst for Li‐O2 Batteries: Superior Electrocatalytic Activity and High Functionality

T-H Gu, DA Agyeman, S-J Shin, X Jin, JM Lee, H Kim, Y-M Kang*, S-J Hwang*

Angewandte Chemie, 57 (49), 15984-15989

-highlighted as an inside cover

127. Carbon Monoxide as a Promoter of Atomically Dispersed Platinum Catalyst in Electrochemical Hydrogen Evolution Reaction

HC Kwon+, M Kim+, JP Grote, SJ Cho, MW Chung, H Kim, DH Won, AR Zeradjanin, KJJ Mayrhofer, M Choi, H Kim*, CH Choi*

+equal contribution

Journal of the American Chemical Society, 140 (47), 16198-16205

126. Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models

H Lee, H-K Lim*, H Kim*

Molecules, 23(11), 2927 

(Invited Article to the Special Issue: Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations)

125. The Achilles' Heel of Iron-based Catalysts during Oxygen Reduction in Acidic Medium

CH Choi*, H-K Lim, MW Chung, G Chon, NR Sahraie, A Altin, MT Sougrati, L Stievano, HS Oh, E-S Park, F Luo, P Strasser, G Dražić, KJJ Mayrhofer, H Kim*, F Jaouen*

Energy and Environmental Science, 11, 3176-3182

-highlighted in Nature Catalysis (link)


124. Superior Role of MXene Nanosheet as Hybridization Matrix over Graphene in Enhancing Interfacial Electronic Coupling and Functionalities of Metal Oxide

X Jin, S-J Shin, N Kim, B Kang, H Piao, J-H Choy, H Kim*, S-J Hwang*

Nano Energy, 53, 841-848

123. Roles of SnX2 (X=F, Cl, Br) Additives in Tin-Based Halide Perovskites Towards Highly Efficient and Stable Lead-Free Perovskite Solar Cells

JH Heo, J Kim, H Kim, SH Moon, SH Im*, K-H Hong*

Journal of Physical Chemistry Letters, 9 (20), 6024-6031

122. Molecular Identification of Cr(VI) Removal Mechanism on Vivianite Surface

S Bae, Y Sihn, D Kyung, SH Yoon, T Eom, U Kaplan, H Kim, T Schäfer, S Han, W Lee*

Environmental Science & Technology, 52 (18), 10647-10656

121. Heterolayered 2D Nanohybrids of Uniformly Stacked Transition Metal Dichalcogenide–Transition Metal Oxide Monolayers with Improved Energy-Related Functionalities

X Jin, S-J Shin, J Kim, N-S Lee, H Kim, S-J Hwang*

Journal of Materials Chemistry A, 6, 15237-15244

120. A Hydro/oxo-phobic Top Hole-selective Layer for Efficient and Stable Colloidal Quantum Dot Solar Cells

S-W Baek , S-H Lee , JH Song , C Kim , Y-S Ha , H Shin , H Kim , S Jeong, J-Y Lee*

Energy and Environmental Science, 11, 2078-2084

119. Impacts of Cation Ordering on Bandgap Dispersion of Double Perovskites

J Kim, H Kim, M Chandran, S-C Lee, SH Im, K-H Hong*

APL Materials, 6, 084903

118. A Rational Method to Kinetically Control the Rate-determining Step to Explore Efficient Electrocatalysts for the Oxygen Evolution Reaction

NH Kwon+, M Kim+, X Jin, J Lim, IY Kim, N-S Lee, H Kim*, S-J Hwang*

NPG Asia Materials, 10, 659-669

117. First‑Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on (10-11) [-1012] Compression Twinning Deformation Processes

WJ Kim, KH Han, YJ Lee, H Kim, EK Lee*

Metals and Materials International, 24 (4), 720-729

116. Electrochemical Evidence for Two Sub-families of FeNxCy Moieties with Concentration-dependent Cyanide Poisoning

MW Chung, G Chon, H Kim, F Jaouen, CH Choi*

ChemElectroChem, 5 (14), 1880-1885

115. Polymeric Carbon Nitride with Localized Aluminum Coordination Sites as a Durable and Efficient Photocatalyst for Visible Light Utilization

CH Choi, L Lin, S Gim, S Lee, H Kim, X Wang, W Choi*

ACS Catalysis, 8, 4241-4256

114. Solid Electrolyte Layers by Solution Deposition

H-D Lim, H-K Lim, X Xing, B-S Lee, H Liu, C Coaty, H Kim, P Liu*

Advanced Materials Interfaces, 5 (8), 1701328

113. Cluster Expansion Method for Simulating Realistic Size of Nanoparticle Catalysts with an Application in CO2 Electroreduction

T Eom, WJ Kim, H-K Lim, MH Han, KH Han, EK Lee, S Lebègue, YJ Hwang, BK Min, H Kim*

Journal of Physical Chemistry C, 122 (16), 9245-9254

112. Ga-doped Pt-Ni Octahedral Nanoparticles as a Highly Active and Durable Electrocatalyst for Oxygen Reduction Reaction

JH Lim, H Shin, MJ Kim, H Lee, K-S Lee, YK Kwon, DH Song, SK Oh, H Kim, EA Cho*

Nano Letters, 18 (4), 2450-2458

111. Multiscale Simulation Method for Quantitative Prediction of Surface Wettability at the Atomistic Level

S Gim, H-K Lim*, H Kim*

Journal of Physical Chemistry Letters, 9, 1750-1758

110. Bifunctional 2D Superlattice Electrocatalysts of Layered Double Hydroxide-Transition Metal Dichalcogenide Active for Overall Water Splitting

MS Islam+, M Kim+, X Jin, SM Oh, N-S Lee, H Kim*, S-J Hwang*

+equal contribution

ACS Energy Letters, 3, 952-960

109. Mixed Valence Perovskite Cs2Au2I6: A Potential Material for Thin-Film Pb-Free Photovoltaic Cells with Ultrahigh Efficiency

L Debbichi+, S Lee+, H Cho, AM Rappe, K-H Hong, MS Jang*, H Kim*

+equal contribution

Advanced Materials, 30 (12), 1707001

-highlighted as a front cover

108. Insight into the Microenvironments of the Metal–Ionic Liquid Interface during Electrochemical CO2 Reduction

H-K Lim, Y Kwon, HS Kim, J Jeon, Y-H Kim, J-A Lim, B-S Kim, J Choi*, H Kim*

ACS Catalysis, 8, 2420-2427

107. Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

J Claudot, WJ Kim, A Dixit, H Kim, T Gould, D Rocca, S Lebègue*

Journal of Chemical Physics, 148, 064112

106. Exfoliated 2D Lepidocrocite Titanium Oxide Nanosheets for High Sulfur Content Cathodes with Highly Stable Li–S Battery Performance

SB Patil, HJ Kim, H-K Lim, SM Oh, J Kim, J Shin, H Kim, JW Choi*, S-J Hwang*

ACS Energy Letters, 3, 412-419



105. Transfer and Dynamic Inversion of Co-Assembled Supramolecular Chirality through 2D-Sheet to Rolled-Up Tubular Structure

H Choi, KJ Cho, H Seo, J Ahn, J Liu, SS Lee, H Kim*, C Feng*, JH Jung*

Journal of the American Chemical Society, 139 (49), 17711-17714

104. Highly Selective Adsorption of p-Xylene over other C8 Aromatic Hydrocarbons by Co-CUK-1: A Combined Experimental and Theoretical Assessment

JW Yoon, JS Lee, GW Piburn, K-H Cho, K Jeon, H-K Lim, H Kim, C-H Jun, SM Humphrey*, R Krishna*, JS Chang*

Dalton Transactions, 46, 16096-16101

103. Distorted Carbon Nitride Structure with Substituted Benzene Moieties for Enhanced Visible Light Photocatalytic Activities

H Kim, S Gim, TH Jeon, H Kim, W Choi*

ACS Applied Materials & Interfaces, 9 (46), 40360-40368

102. New Features and Uncovered Benefits of Polycrystalline Magnetite as Reusable Catalysts in Reductive Chemical Conversion

S Bae*, S Gim, H Kim, V Dorcet, M Pasturel, J-M Grenèche, GK Darbha, K Hanna*

Journal of Physical Chemistry C, 121 (45), 25195-25205

101. A critical role of catalyst morphology in low temperature synthesis of carbon nanotube−transition metal oxide nanocomposite

X Jin, J Lim, Y Ha, NH Kwon, H Shin, IY Kim, N-S Lee, MH Kim, H Kim*, S-J Hwang*

Nanoscale, 9, 12416-12424

100. Zinc-Phosphorus Complex Working as Atomic Valve for Colloidal Growth of Monodisperse Indium Phosphide Quantum Dots

S Koh, T Eom, WD Kim, K Lee, D Lee, YK Lee, H Kim*, WK Bae*, DC Lee*

Chemistry of Materials, 29, 6346-6355

99. Oxygen Reduction Reaction at Porphyrin-based Electrochemical Catalysts: Mechanistic Effects of pH and Spin States Studied by Density Functional Theory

S Kim, H Kim*

Catalysis Today, 295, 119-124

98. Facile CO2 Electro-reduction to Formate via Oxygen Bidentate Intermediate Stabilized by High-index Planes of Bi Dendrite Catalyst

JH Koh+, DH Won+, T Eom+, N-K Kim, KD Jung, H Kim*, YJ Hwang*, BK Min*

+equal contribution

ACS Catalysis, 7, 5071-5077

97. High-efficiency and High-power Rechargeable Lithium–sulfur Dioxide Batteries Exploiting Conventional Carbonate-based Electrolytes

H Park, H-D Lim, H-K Lim, WM Seong, S Moon, Y Ko, B Lee, Y Bae, H Kim, K Kang*

Nature Communications, 8, 14989


96. Polymorphic Phase Control Mechanism of Organic-Inorganic Hybrid Perovskite Engineered by Dual-Site Alloying

J Jeon, T Eom, E Lee, S Kim, S Kim, K-H Hong*, H Kim*

Journal of Physical Chemistry C, 121 (17), 9508-9515

95. Synergistic Interaction of Re Complex and Amine Functionalized Multiple Ligands in Metal-organic Frameworks for Conversion of Carbon Dioxide

UJ Ryu+, SJ Kim+, H-K Lim+, H Kim*, KM Choi*, JK Kang*

+equal contribution

Scientific Reports, 7, 612

94. The Mechanism of Room-Temperature Ionic-Liquid-Based Electrochemical CO2 Reduction: A Review

H-K Lim*, H Kim*

Molecules (invited review), 22 (4), 536


93. Hybridization of a Metal–Organic Framework with a Two-Dimensional Metal Oxide Nanosheet: Optimization of Functionality and Stability

YK Jo, M Kim, X Jin, IY Kim, J Lim, N-S Lee, YK Hwang, J-S Chang, H Kim*, S-J Hwang*

Chemistry of Materials, 29 (3), 1028-1035

92. Band Gap Engineering of Cs3Bi2I9 Perovskites with Trivalent Atoms Using a Dual Metal Cation 

K-H Hong*, J Kim, L Debbichi, H Kim, SH Im

Journal of Physical Chemistry C, 121 (1), 969–974

91. Insight into Electrochemical CO2 Reduction on Surface Molecule-Mediated Ag Nanoparticles

C Kim+, T Eom+, MS Jee, H Jung, H Kim*, BK Min*, YJ Hwang*

+equal contribution

ACS Catalysis, 7, 779-785


90. Nitrate Reduction on the Surface of Bimetallic Catalysts Supported by Nano-crystalline Beta-zeolite (NBeta)

S Hamid, MA Kumar, J-I Han, H Kim, W Lee*

Green Chemistry, 19, 853-866



89. Laser-induced Phase Separation of Silicon Carbide

I Choi, HY Jeong, H Shin, G Kang, M Byun, H Kim, AM Chitu, JS Im, RS Ruoff, S-Y Choi*, KJ Lee*

Nature Communications, 7, 13562


88. Design of a Heterogeneous Catalytic Process for Continuous and Direct Synthesis of Lactide from Lactic Acid

P Upare, JW Yoon, D Hwang*, U-H Lee, YK Hwang, D-Y Hong, JC Kim, JH Lee, SK Kwak, H Shin, H Kim, J-S Chang*

Green Chemistry, 18, 5978-5983

87. Exfoliated Metal Oxide Nanosheets as Effective and Applicable Substrates for Atomically Dispersed Metal Nanoparticles with Tailorable Functionalities

J Seo, X Jin, M Kim, IY Kim, YK Jo, S Bera, N-S Lee, WI Lee, H Kim*, S-J Hwang*

Advanced Materials Interfaces, 3 (20), 1600661

86. 2D Covalent Metals: A New Materials Domain of Electrochemical CO2 Conversion with Broken Scaling Relationship

H Shin, Y Ha, H Kim*

Journal of Physical Chemistry Letters, 7, 4124-4129

85. A Seamless Grid-based Interface for Mean-field QM/MM Coupled with Efficient Solvation Free Energy Calculations

H-K Lim+, H Lee+, H Kim*

+equal contribution

Journal of Chemical Theory and Computation, 12 (10), 5088-5099

84. Solubility Prediction of Organic Ionic Compounds with Computational Methods for Photoresist Application

E-H Ryu*, M-Y Kim, Y-J Yoon, K-H Im, H-M Jeong, H Jeon, H Lee, H Kim*

Journal of Photopolymer Science and Technology, 29 (5), 731-736


83. Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction

WJ Kim+, M Kim+, EK Lee*, S Lebègue*, H Kim*

+equal contribution

Journal of Physical Chemistry Letters, 7 (16), 3278-3283

82. Intracavity Conformational Changes in Clathrate Hydrates

Y-H Ahn, H-K Lim, H Kang, H Kim, M Cha, K Shin*, H Lee*

Journal of Physical Chemistry C, 120 (31), 17190-17195


81. Probing Distinct Fullerene Formation Processes from Carbon Precursors of Different Sizes and Structures

JY Han, TS Choi, S Kim, JW Lee, Y Ha, KS Jeong, H Kim, HC Choi, HI Kim*

Analytical Chemistry, 88 (16), 8232-8238

80. Highly Efficient, Selective, and Stable CO2 Electroreduction on a Hexagonal Zn Catalyst

DH Won, H Shin, J Koh, J Chung, HS Lee, H Kim*, SI Woo*

Angewandte Chemie, 55, 9297-9300

79. A Conductive Hybridization Matrix of RuO2 Two-Dimensional Nanosheets: A Hybrid-Type Photocatalyst

JM Lee, EK Mok, S Lee, N-S Lee, L Debbichi, H Kim*, S-J Hwang*

Angewandte Chemie, 55, 8546-8550

78. First-principles Investigation of Two-dimensional Trichalcogenide and Sesquichalcogenide Monolayers

L Debbichi*, H Kim, T Björkman, O Eriksson, S Lebègue*

Physical Review B, 93, 245307


77. Tuned Chemical Bonding Ability of Au at Grain Boundaries for Enhanced Electrochemical CO2 Reduction

K-S Kim, WJ Kim, H-K Lim, EK Lee*, H Kim*

ACS Catalysis, 6, 4443-4448


76. Control of the Mechanical Strength of a Bipyridine-based Polymeric Gel from Linear Nanofibre to Helix with a Chiral Dopant

H Choi, J Ahn, S Kim, H Kim*, JH Jung*

Chemical Communications, 52, 7600-7603


75. Tuning Selectivity of Electrochemical Reactions by Atomically Dispersed Platinum Catalyst

CH Choi, M Kim, HC Kwon, SJ Cho, S Yun, H-T Kim, KJJ Mayrhofer, H Kim*, M Choi*

Nature Communications, 7, 10922

74. First-Principles Study of the α-β Phase Transition of Ferroelectric Poly(vinylidene difluoride): Observation of Multiple Transition Pathways

WJ Kim, MH Han, Y-H Shin, H Kim, EK Lee*

Journal of Physical Chemistry B, 120 (12), 3240-3249

73. A Mechanistic Model for Hydrogen Activation, Spillover, and its Chemical Reaction in a Zeolite-encapsulated Pt Catalyst

H Shin, M Choi, H Kim*

Physical Chemistry Chemical Physics, 18, 7035-7041

-highlighted as an inside front cover

72. Recent Development of Atom-pairwise van der Waals Corrections for Density Functional Theory: From Molecules to Solids

M Kim+, WJ Kim+, EK Lee*, S Lebègue*, H Kim*

+equal contribution

International Journal of Quantum Chemistry (invited review), 116 (8), 598-607

-highlighted as a front cover

71. Effect of NaBH4 on properties of nanoscale zero-valent iron and its catalytic activity for reduction of p-nitrophenol

S Bae, S Gim, H Kim, K Hanna*

Applied Catalysis B: Environmental, 182, 541-549


70. Effect of Electrolytes and Soil Minerals on Nitrous Oxide (N2O) Hydrate Formation Kinetics

D Kyung, T Park, H-K Lim, H Kim, W Lee*

International Journal of Greenhouse Gas Control, 45, 34-42

69. Graphene Quantum Sheet Catalyzed Silicon Photocathode for Selective CO2 Conversion to CO

KD Yang, Y Ha, U Sim, J An, CW Lee, K Jin, Y Kim, J Park, JS Hong, JH Lee, H-E Lee, H-Y Jeong, H Kim*, KT Nam*

Advanced Functional Materials, 26 (2), 233-242



68. An lcy-topology Amino Acid MOF as Eco-friendly Catalyst for Cyclic Carbonate Synthesis from CO2: Structure-DFT Corroborated Study

AC Kathalikkattil, R Babu, RK Roshan, H Lee, H Kim, J Tharun, E Suresh*, D-W Park*

Journal of Materials Chemistry A, 3, 22636-22647


67. Achieving Selective and Efficient Electrocatalytic Activity for CO2 Reduction Using Immobilized Silver Nanoparticles

C Kim, HS Jeon, T Eom, MS Jee, H Kim, CM Friend, BK Min*, YJ Hwang*

Journal of the American Chemical Society 137 (43), 13844-13850

66. Magnetotactic Molecular Architectures from Self-Assembly of β-Peptide Foldamers

S Kwon, BJ Kim, H-K Lim, K Kang, SH Yoo, J Gong, E Yoon, J Lee, IS Choi, H Kim*, HS Lee*

Nature Communications 6, 8747

65. Janus Pt Surfaces Derivatized with Zwitterionic Molecules for Oxygen Reduction Reactions in Alkaline and Acid Electrolytes

N Jung+, H Shin+, M Kim, I Jang, H-J Kim, JH Jang, H Kim*, SJ Yoo*

+equal contribution

Nano Energy 17, 152-159

64. Ion Exchange of Organic Ionic Compounds in Photoresist

E-H Ryu*, C-Y Hong, MK Jang, M-Y Kim, DY Kim, JY Ahn, H-Jin Lim, H Jeon, M Clark, J Thackeray, H Lee, H Kim

Journal of Photopolymer Science and Technology 28 (5), 695-700

63. Chirality Control of Self-assembled Achiral Nanofibers using Amines in Their Solid State

SH Jung, J Jeon, H Kim*, J Jaworski*, JH Jung*

Nanoscale 7, 15238-15244


62. Phase Tuning of Nanostructured Gallium Oxide via Hybridization with Reduced Graphene Oxide for Superior Anode Performance in Li-Ion Battery: An Experimental and Theoretical Study

SB Patil, IY Kim, JL Gunjakar, SM Oh, T Eom, H Kim, S-J Hwang*

ACS Applied Materieals & Interfaces 7 (33), 18679–18688

61. Hybrid Structures of Organic Dye and Graphene for Ultrahigh Gain Photodetectors

Y Lee, SH Yu, J Jeon, H Kim, JY Lee, H Kim, JH Ahn*, E Hwang*, JH Cho*

Carbon 88, 165-172

60. Revisiting Hydrogen Spillover in Pt/LTA: Effects of Physical Diluents having Different Acid Site Distributions

S Lee, K Lee, J Im, H Kim, M Choi*

Journal of Catalysis 325, 26-34

59. Theoretical and Experimental Studies of the Dechlorination Mechanism of Carbon Tetrachloride on a Vivianite Ferrous Phosphate Surface

KH Jeon, N Lee, S Bae, WA Goddard III, H Kim*, W Lee*

Journal of Physical Chemistry A 119 (22), 5714-5722


58. Understanding Interface between Electrode and Electrolyte: Organic/Inorganic Hybrid Design for Fast Ion Conductivity

DY Chung, YH Chung, S Kim, JW Lim, KJ Lee, N Jung, H Shin, OH Kim, H Kim, SJ Yoo*, YE Sung*

Journal of Physical Chemistry C 119 (17), 9169-9176


57. Hydrogen Spillover in Encapsulated Metal Catalysts: New Opportunities for Designing Advanced Hydroprocessing Catalysts

M Choi*, S Yook, H Kim

ChemCatChem 7 (7), 1048-1057

56. Foldecture as a Core Material with Anisotropic Surface Characteristics

SH Yoo, T Eom, S Kwon, J Gong, J Kim, SJ Cho, RW Driver, Y Lee, H Kim*, HS Lee*

Journal of the American Chemical Society 137 (6), 2159-2162

55. Unexpected Carbon Dioxide Inclusion in Water‐Saturated Pores of Metal–Organic Frameworks with Potential for Highly Selective Capture of CO2

D Kim, H-K Lim, H Ro, H Kim*, H Lee*

Chemistry-A European Journal 21 (3), 1125-1129

54. CO2 Hydrate Nucleation Kinetics Enhanced by an Organo-Mineral Complex Formed at the Montmorillonite–Water Interface

D Kyung, H-K Lim, H Kim, W Lee*

Environmental Science & Technology 49 (2), 1197-1205

53. First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+U and Hybrid Functional Method

T Eom, H-K Lim, WA Goddard III, H Kim*

Journal of Physical Chemistry C 119 (1), 556-562


52. Hydrogen Peroxide Synthesis via Enhanced Two-Electron Oxygen Reduction Pathway on Carbon-Coated Pt Surface

CH Choi, HC Kwon, S Yook, H Shin, H Kim, M Choi*

Journal of Physical Chemistry C 118 (51), 30063-30070

51. Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells

J Jeon, YC Park, SS Han, WA Goddard III*, YS Lee, H Kim*

Journal of Physical Chemistry Letters 5 (24), 4285-4290

50. Nitrite Reduction Mechanism on a Pd Surface

H Shin+, S Jung+, S Bae, W Lee*, H Kim*

+equal contribution

Environmental Science & Technology 48 (21), 12768-12774

49. Selective Dissociation of Dihydrogen over Dioxygen on a Hindered Platinum Surface for the Direct Synthesis of Hydrogen Peroxide

S Yook+, H Shin+, H Kim*, M Choi*

+equal contribution

ChemCatChem 6 (10), 2836-2842

48. Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO2

H-K Lim+, H Shin+, WA Goddard III, YJ Hwang, BK Min, H Kim*

+equal contribution

Journal of the American Chemical Society 136 (32), 11355-11361

47. Dye-Sensitized MoS2 Photodetector with Enhanced Spectral Photoresponse

SH Yu, Y Lee, SK Jang, J Kang, J Jeon, C Lee, JY Lee, H Kim, E Hwang, S Lee*, JH Cho*

ACS Nano 8 (8), 8285-8291

46. Long-Range Electron Transfer over Graphene-Based Catalyst for High-Performing Oxygen Reduction Reactions: Importance of Size, N-doping, and Metallic Impurities

CH Choi+, H-K Lim+, MW Chung, JC Park, H Shin, H Kim*, SI Woo*

+equal contribution

Journal of the American Chemical Society 136 (25), 9070-9077

45. Growth Mechanism and Electronic Structure of Zn3P2 on the Ga-Rich GaAs (001) Surface

S Jeon, JP Bosco, SS Wilson, SJ Rozeveld, H Kim, HA Atwater*

Journal of Physical Chemistry C 118 (24), 12717-12726


44. First-Principles Design of Hydrogen Dissociation Catalysts Based on Isoelectronic Metal Solid Solutions

DH Seo, H Shin, K Kang, H Kim*, SS Han*

Journal of Physical Chemistry Letters 5 (11), 1819-1824

43. Intercalation of Gas Molecules in Graphene Oxide Interlayer: The Role of Water

D Kim, DW Kim, H-K Lim, J Jeon, H Kim, HT Jung*, H Lee*

Journal of Physical Chemistry C 118 (20), 11142-11148


42. Chiral Arrangement of Achiral Au Nanoparticles by Supramolecular Assembly of Helical Nanofiber Templates

SH Jung, J Jeon, H Kim*, J Jaworski*, JH Jung*

Journal of the American Chemical Society 136 (17), 6446-6452


41. Strain Rate and Adhesive Energy Dependent Viscoplastic Damage Modeling for Nanoparticulate Composites: Molecular Dynamics and Micromechanical Simulations

BJ Yang, H Shin, H Kim, HK Lee*

Applied Physics Letters 104 (10), 101901

40. Maximizing the Catalytic Function of Hydrogen Spillover in Platinum-encapsulated Aluminosilicates with Controlled Nanostructures

J Im+, H Shin+, H Jang, H Kim, M Choi*

+equal contribution

Nature Communications 5, 3370

39. Effect of Marine Environmental Factors on the Phase Equilibrium of CO2 Hydrate

D Kyung, K Lee, H Kim, W Lee*

International Journal of Greenhouse Gas Control 20, 285-292

38. Tuning Cage Dimension in Clathrate Hydrates for Hydrogen Multiple Occupancy

DY Koh, H Kang, J Jeon, YH Ahn, Y Park, H Kim*, H Lee*

Journal of Physical Chemistry C 118 (6), 3324-3330

-highlighted as a front cover

37. Reversibly Tunable Helix Inversion in Supramolecular Gels Trigged by Co2+

SH Park, SH Jung, J Ahn, JH Lee, KY Kwon, J Jeon, H Kim*, J Jaworski*, JH Jung*

Chemical Communications 50 (88), 13495-13498


36. Inhibited Phase Behavior of Gas Hydrates in Graphene Oxide: Influences of Surface and Geometric Constraints

D Kim, DW Kim, H-K Lim, J Jeon, H Kim, HT Jung*, H Lee*

Physical Chemistry Chemical Physics 16 (41), 22717-22722

35. Reply to the ‘Comment on “Volume shrinkage of a metal–organic framework host induced by the dispersive attraction of guest gas molecules”’by F.-X. Coudert, AH Fuchs, and AV Neimark, Phys. Chem. Chem. Phys.

J Joo, H Kim*, SS Han*

Physical Chemistry Chemical Physics 16 (9), 4396-4398




34. A Combined Molecular Dynamics/Micromechanics/Finite Element Approach for Multiscale Constitutive Modeling of Nanocomposites with Interface Effects

BJ Yang, H Shin, HK Lee, H Kim*

Applied Physics Letters 103 (24), 241903


33. Strengthening Effect of Single-atomic-layer Graphene in Metal–graphene Nanolayered Composites

Y Kim, J Lee, MS Yeom, JW Shin, H Kim, Y Cui, JW Kysar, J Hone, Y Jung*, S Jeon*, SM Han*

Nature Communications 4, 2114


32. Toward a Lithium–“Air” Battery: The Effect of CO2 on the Chemistry of a Lithium–Oxygen Cell

H-K Lim+, HD Lim+, KY Park, DH Seo, H Gwon, J Hong, WA Goddard III, H Kim*, K Kang*

+equal contribution

Journal of the American Chemical Society 135 (26), 9733-9742

31. Graphene Field Effect Transistor without an Energy Gap

MS Jang+, H Kim+, YW Son, HA Atwater*, WA Goddard*

+equal contribution

Proceedings of the National Academy of Sciences 110 (22), 8786-8789

30. Inner-Sphere Electron-Transfer Single Iodide Mechanism for Dye Regeneration in Dye-Sensitized Solar Cells

J Jeon, WA Goddard III*, H Kim*

Journal of the American Chemical Society 135 (7), 2431-2434

29. Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol–Water Mixtures

H Shin, TA Pascal, WA Goddard III*, H Kim*

Journal of Physical Chemistry B 117 (3), 916-927


28. Volume shrinkage of a metal–organic framework host induced by the dispersive attraction of guest gas molecules

J Joo, H Kim*, SS Han*

Physical Chemistry Chemical Physics 15 (43), 18822-18826

-highlighted as a back cover

27. Probing Conformational Changes of Ubiquitin by Host–Guest Chemistry Using Electrospray Ionization Mass Spectrometry

JW Lee, SW Heo, SJC Lee, JY Ko, H Kim, HI Kim*

Journal of The American Society for Mass Spectrometry 24 (1), 21-29


26. Study of Argon Gas Adsorption in Ordered Mesoporous MFI Zeolite Framework

HS Cho, K Miyasaka, H Kim, Y Kubota, M Takata, S Kitagawa, R Ryoo*, O Terasaki*

Journal of Physical Chemistry C 116 (48), 25300-25308

25. DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) Surface

S Jeon, H Kim, WA Goddard III*, HA Atwater*

Journal of Physical Chemistry C 116 (33), 17604-17612

24. Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-shear Reactive Dynamics

Q An, Y Liu*, SV Zybin, H Kim, WA Goddard III*

Journal of Physical Chemistry C 116 (18), 10198-10206

23. The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells

J Jeon, H Kim*, WA Goddard III*, TA Pascal, GI Lee, JK Kang

Journal of Physical Chemistry Letters 3 (4), 556-559


22. Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, element 103)

H Kim+,*, JM Choi+, WA Goddard III*

+equal contribution

Journal of Physical Chemistry Letters 3 (3), 360-363

21. A Microfluidic-based Bubble Generation Platform Enables Analysis of Physical Property Change in Phospholipid Surfactant Layers by Interfacial Ozone Reaction

YS Shin, TS Choi, H Kim, JL Beauchamp, JR Heath, HI Kim*

Lab on a Chip 12 (24), 5243-5248

20. Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross Sections

I Campuzano*, MF Bush*, CV Robinson, C Beaumont, K Richardson, H Kim, HI Kim

Analytical Chemistry 84 (2), 1026-1033



19. Effect of Shuttling Catalyst on the Migration of Hydrogen Adatoms: A Strategy for the Facile Hydrogenation of Graphene

SS Han*, H Kim, N Park*

Journal of Physical Chemistry C 115 (50), 24696-24701


18. 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*

Journal of the American Chemical Society 133 (50), 20399-20404

17. Host–Guest Chemistry in the Gas Phase: Complex Formation with 18-Crown-6 Enhances Helicity of Alanine-Based Peptides

JY Ko, SW Heo, JH Lee, HB Oh, H Kim*, HI Kim*

Journal of Physical Chemistry A 115 (49), 14215-14220

16. High-temperature High-pressure Phases of Lithium from Electron Force Field (eFF) Quantum Electron Dynamics Simulations

H Kim, JT Su, WA Goddard III*

Proceedings of the National Academy of Sciences 108 (37), 15101-15105

15. Thermodynamics of d-dimensional Hard Sphere Fluids Confined to Micropores

H Kim*, WA Goddard III, KH Han, C Kim, EK Lee, P Talkner, P Hänggi

Journal of Chemical Physics 134 (11), 114502

14. Negative Differential Resistance of Oligo (Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism

H Kim, SS Jang, RA Kiehl, WA Goddard III*

Journal of Physical Chemistry C 115 (9), 3722-3730

13. Electronic− Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations

M Huang*, TA Pascal, H Kim, WA Goddard III, JR Greer

Nano Letters 11 (3), 1241-1246

12. Direct Observation of Atomic Hydrogen Generated from the Water Framework of Clathrate Hydrates

K Shin, M Cha, H Kim, Y Jung, YS Kang, H Lee*

Chemical Communications 47 (2), 674-676


11. The Predicted Crystal Structure of Li4C6O6, an Organic Cathode Material for Li-ion Batteries, from First-principles Multi-level Computational Methods

DH Seo+, H Kim+, H Kim, WA Goddard III*, K Kang*

+equal contribution

Energy & Environmental Science 4 (12), 4938-4941

10. Chemistries for Patterning Robust DNA Microbarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells

YS Shin, H Ahmad, Q Shi, H Kim, TA Pascal, R Fan, WA Goddard III, JR Heath*

ChemPhysChem 11 (14), 3063-3069

9. Time Dependent Behavior of a Localized Electron at a Heterojunction Boundary of Graphene

MS Jang+, H Kim+, HA Atwater*, WA Goddard III*

+equal contribution

Applied Physics Letters 97 (4), 043504

8. Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants using Field Induced Droplet Ionization Mass Spectrometry

HI Kim+, H Kim+, YS Shin+, LW Beegle, WA Goddard, JR Heath, I Kanik, JL Beauchamp*

+equal contribution

Journal of Physical Chemistry B 114 (29), 9496-9503

7. Interfacial Reactions of Ozone with Surfactant Protein B in a Model Lung Surfactant System

HI Kim, H Kim, YS Shin, LW Beegle, SS Jang, EL Neidholdt, WA Goddard, JR Heath, I Kanik, JL Beauchamp*

Journal of the American Chemical Society 132 (7), 2254-2263


6. Structural Characterization of Unsaturated Phosphatidylcholines using Traveling Wave Ion Mobility Spectrometry

HI Kim+*, H Kim+, ES Pang, EK Ryu, LW Beegle, JA Loo, WA Goddard, I Kanik

+equal contribution

Analytical Chemistry 81 (20), 8289-8297


5. Free Energy Barrier for Molecular Motions in Bistable [2] Rotaxane Molecular Electronic Devices

H Kim, WA Goddard III*, SS Jang*, WR Dichtel, JR Heath, JF Stoddart

Journal of Physical Chemistry A 113 (10), 2136-2143

4. Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation

H Kim, WQ Deng, WA Goddard III*, SS Jang*, ME Davis, Y Yan

Journal of Physical Chemistry C 113 (3), 819-826

3. Wall-mediated Self-diffusion in Slit and Cylindrical Pores

H Kim, C Kim, EK Lee*, P Talkner, P Hänggi

Physical Review E 77 (3), 031202

2. Experimental and Theoretical Investigation into the Correlation between Mass and Ion Mobility for Choline and Other Ammonium Cations in N2

H Kim, HI Kim, PV Johnson, LW Beegle*, JL Beauchamp, WA Goddard, I Kanik

Analytical Chemistry 80 (6), 1928-1936

1. Dynamics of Simple Fluids Confined in Cylindrical Pore: Effect of Pore Size

H Kim, CH Cho, EK Lee*

Journal of Theoretical and Computational Chemistry 4 (1), 305-315

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