Journals
2024
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, in press
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, in press
2023
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
2022
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
2021
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
2020
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
2019
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
2018
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
2017
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
2016
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
2015
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
2014
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
2013
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
2012
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
~2011
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