Y. Jung Group @ KAIST


Total 133

ResearcherID Link (citation data)
Google Scholar Citation Metric


[133] Boosting hot electron flux and catalytic activity at metal–oxide interfaces of PtCo bimetallic nanoparticles
H. Lee, J. Lim, C. Lee, S. Back, K. An, J. Shin, R. Ryoo, Y. Jung*, J. Park*
Nature Commun (accepted)
[132] Actively learned machine with non-ab initio input features toward efficient CO2 reduction catalyst
J. Noh, S. Back, J. Kim, Y. Jung*
Chem Sci (accepted)
[131] A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support
M. Cho, J. Park, C. T. Yavuz, Y. Jung*
Phys Chem Chem Phys 20 12149-12156 (2018)
[130] Diamine‐Functionalization of a Metal‐Organic Framework Adsorbent for Superb Carbon Dioxide Adsorption and Desorption Properties
W. R. Lee†, J. E. Kim†, S. J. Lee†, M. Kang, D. W. Kang, H. Y. Lee, V. Hiremath, J. G. Seo, H. Jin, D. Moon, M. Cho, Y. Jung*, C. S. Hong* (†equal contribution)
ChemSusChem 11 1-15 (2018)
[129] Highly Efficient Catalytic Cyclic Carbonate Formation by Pyridyl Salicylimines
S. Subramanian, J. Park, J. Byun, Y. Jung, C. T. Yavuz*
ACS Appl Mater Interfaces 10 9478-9484 (2018)
[128] Infrared Spectroscopy and Density Functional Calculations on Titanium-Dinitrogen Complexes
H.-W. Yoo†*, C. Choi†, S. G. Cho, Y. Jung, M. Y. Choi (†equal contribution)
Chem Phys Lett 698 163-170 (2018)
[127] pH-dependent conformations for hyperbranched poly(ethyleneimine) from all-atom molecular dynamics
I. Kim, T. A. Pascal, S.-J. Park, M. S. Diallo, W. A. Goddard III*, Y. Jung*
Macromolecules 51(6) 2187-2194 (2018)
[126] Understanding the Effects of Au Morphology on CO2 Electrocatalysis
S. Back, M. S. Yeom, Y. Jung*
J Phys Chem C 122 4274-4280 (2018)
[125] Polyselenide Anchoring Using Transition-Metal Disulfides for Enhanced Lithium−Selenium Batteries
D. S. Choi, M. S. Yeom, Y.-T. Kim, H. Kim*, Y. Jung*
Inorg Chem 57 2149-2156 (2018)
[124] Doping Palladium with Tellurium for Highly Selective Electrocatalytic Reduction of Aqueous CO2 to CO
H. Tao, X. Sun, S. Back, Z. Han, Q. Zhu, A. W. Robertson, T. Ma, Q. Fan, B. Han*, Y. Jung*, Z. Sun*
Chem Sci 9 483-487 (2018)
[123] Nanostructuring one-dimensional and amorphous lithium peroxide for high round-trip efficiency in lithium-oxygen batteries
A. Dutta, R. A. Wong, W. Park, K. Yamanaka, T. Ohta, Y. Jung* and H. R. Byon*
Nature Commun 9 680-689 (2018)
[122] The Role of Adsorbed CN and Cl on Au Electrode for Electrochemical CO2 Reduction
M. Cho†, J. T. Song†, S. Back†, Y. Jung*, J. Oh* (†equal contribution)
ACS Catalysis 8 1178–1185 (2018)
[121] Origin of Unusual Spinel-to-Layered Phase Transformation by Crystal Water
E. Yang, H. Kim, S. Kim, I. Kim, J. Kim, H. Ji, J. W. Choi*, Y. Jung*
Chem Sci 9 433-438 (2018)
[120] Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods and Artificial Intelligence
A. Aspuru-Guzik, K. Persson et al.
Mission Innovation: Innovation Challenge 6 (2018)


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


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


[86] Two-Dimensional Transition Metal Dichalcogenide Monolayers as Promising Sodium Ion Battery Anodes
E. Yang H. Ji Y. Jung*
J. Phys. Chem. C 119 26374-26380 (2015)
[85] Systematic Investigation of Effect of Polymerization Routes on the Gas Sorption Properties of Nanoporous Azobenzene Polymers
O. Buyukcakir+ S. H. Je+ J. Park H. A. Patel Y. Jung C. T. Yavuz* A. Coskun*
Chem.-Eur. J. 21 15320-15327 (2015)
[84] Mechanistic Study on C-C Bond Formation of a Nickel(I) Monocarbonyl Species with Alkyl Iodides; Experimental and Computational Investigations
C. Yoo, M. Ajitha, Y. Jung*, Y. Lee*
Organometallics 34 4305-4311 (2015)
[83] On the active sites of Au and Ag nanoparticle catalysts for CO2 electroreduction to CO
S. Back, M. Yeom, Y. Jung*
ACS Catalysis 5 5089-5096 (2015)
<< Selected as a ACS Editors' Choice >>
[82] Modulating the magnetic behavior of Fe(II)-MOF-74 by the high electron affinity of the guest molecule
S. Han, H. Kim, J. Kim, Y. Jung*
Phys Chem Chem Phys 17 16977-16982 (2015)
[81] A Perspective on The Electronic Structure Calculations for Properties of Battery Electrode Materials
H. Kim, Y. Jung*
Int J Quant Chem (Invited review) 115(17) 1141-1146 (2015)
<< Selected as a front cover of the issue >>
[80] The High Performance of Crystal Water Containing Manganese Birnessite Cathodes for Magnesium Batteries
K. Nam, S. Kim, S. Lee, M. Salama, I. Shterenberg, Y. Gofer, J. Kim, E. Yang, C. Park, J. Kim, S. Lee, W. Chang, S. Doo, Y. Jo, Y. Jung, D. Aurbach*, J. Choi*
Nano Lett 15 4071-4079 (2015)
[79] Critical Role of Crystal Water for a Layered Cathode Material in Sodium Ion Batteries
K. Nam, S. Kim, E. Yang, Y. Jung, E. Levi, D. Aurbach*, J. Choi*
Chem Matter 27 3721-3725 (2015)
[78] Skeletal Octahedral Nanoframe with Cartesian Coordinates via Geometrically Precise Nanoscale Phase Segregation in a Pt@Ni Core-Shell Nanocrystal
A. Oh, H. Baik+, D. S. Choi+, J. Y. Cheon+, B. Kim, H. Kim, S. J. Kwon, S. H. Joo*, Y. Jung*, K. Lee* (+:equal contribution)
ACS Nano 9(3) 2856-2867 (2015)
[77] Effects of Boron Oxidation State on Electrocatalytic Activity of Carbons Synthesized from CO2
A. Byeon+, J. Park+, S.-Y. Baik, Y. Jung*, J. W. Lee* (+:equal contribution)
J Mater Chem A 3 5843-5849 (2015)
[76] Exploring the Possibilities of Two-Dimensional Transition Metal Carbides As Anode Materials for Sodium Batteries
E. Yang, H. Ji, J. Kim, H. Kim, Y. Jung*
Phys Chem Chem Phys 17 5000-5005 (2015)
[75] Selective Heterogeneous CO2 Electroreduction to Methanol
S. Back, H. Kim, Y. Jung*
ACS Catalysis 5 965-971 (2015)
[74] Analytical Double-Hybrid Density Functional Based on the Polynomial Series Expansion of Adiabatic Connection: A Quadratic Approximation
J.Kim and Y. Jung*
J Chem Theory Comp 11 45-54 (2015)
[73] Advances in Molecular Quantum Chemistry Contained in The Q-Chem 4 Program Package
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kuś, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio, H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, D. P. O’Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, J. Yang, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill and M. Head-Gordon*
Mol Phys 113 184-215 (2015)


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


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


[51] Rollover Cyclometalation Pathway in Rhodium Catalysis: Dramatic NHC Effects in the C-H Bond Functionalization
J. Kwak, Y. Ohk, Y. Jung*, S. Chang*
J Am Chem Soc 138 17778-17788 (2012)
[50] On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields
Tod A. Pascal*, Daniel Schärf, Yousung Jung, Thomas D. Kühne
J Chem Phys 137 244507 (2012)
[49] Site-Specific Transition Metal Occupation in Multicomponent Pyrophosphate for Improved Electrochemical and Thermal Properties in Lithium Battery Cathodes: A Combined Experimental and Theoretical Study
R. A. Shakoor+, H. Kim+, W. Cho, S. Y. Lim, H. Song, J. W. Lee, J. K. Kang, Y. Kim, Y. Jung*, J. W. Choi* (+: equal contribution)
J Am Chem Soc 134 11740-11748 (2012)
[48] Electrochemical and Thermal Properties of NASICON Structured Na3V2(PO4)3 as a Sodium Rechargeable Battery Cathode: A Combined Experimental and Theoretical Study
S. Y. Lim, H. Kim, R. A. Shakoor, Y. Jung, J. W. Choi*
J Electrochem Soc 159 A1393-A1397 (2012)
[47] Accurate Ab Initio Based Force Field for Predictive Simulations of MOFs and ZIFs: Development and Applications for MTV-MOFs
S.S. Han*, D. Kim, D. H. Jung, S. Cho, S.-H. Choi, Y. Jung*
J Phys Chem C 116 20254-20261 (2012)
[46] Tuning Metal-Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution
J. Park, H. Kim, S. Han, Y. Jung*
J Phys Chem Lett 3 826-829 (2012)
[45] Ab initio study of the sodium intercalation and intermediate phases in Na0.44MnO2 for sodium-ion battery
H. Kim, D.Kim, D.Seo, M.S. Yeom, K. Kang, D. Kim*, Y. Jung*
Chem Mater 26(6) 1205-1211 (2012)
[44] Predictions of the sulfur and carbon kinetic isotope effects in the OH + OCS reaction
J.A. Schmidt*, M.S. Johnson, Y. Jung, S. Hattori, S.O. Danielache, N. Yoshida
Chem Phys Lett 531 64-69 (2012)
[43] High capacity carbon dioxide adsorption by inexpensive covalent organic polymers
H.A. Patel, F. Karadas, A. Canlier, J. Park, E. Deniz, Y. Jung, M. Atilhan*, C.T. Yavuz*
J Mater Chem 22 8431-8437 (2012)
[42] Local intermolecular interactions for selective CO2 capture by zeolitic imidazole frameworks: Energy decomposition analysis
J.Y. Park, Y.S. Lee*, Y. Jung*
J Nanoparticle Res 14 793 (2012)
[41] The Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic
T. Pascal, S.-T. Lin, W.A. Goddard*, Y. Jung*
J Phys Chem Lett 3 294-298 (2012)
[40] Reply to Comment On "On the optimial purification scheme of the one-particle density matrix"
J. Kim, Y. Jung*
Chem Phys Lett 527 86-88 (2012)
[39] Combinatorial Screening of highly active Pd binary catalysts for electrochemical reduction of oxygen
K. Lee, J.W. Lee, Y. Jung*, S.I. Woo*
ACS Comb Sci 14 10-16 (2012)
[38] Size Effect of RhPt Bimetallic Nanoparticles in Catalytic Activity of CO Oxidation; Role of Surface Segregation
J. Y. Park, Y. Zhang, S. H. Joo, Y. Jung, G. A. Somorjai*
Catalysis Today 181 133-137 (2012)


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


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

Before KAIST (~2009. 3)

[24] Effects of ligands and spin-polarization on the preferred conformation of distannynes
W. Kurlancheek, Y. Jung, M. Head-Gordon
Dalton Trans 4428 (2008)
[23] On the theory of organic catalysis "on water"
Y. Jung, R. A. Marcus
J Am Chem Soc 129 5492 (2007)
[22] Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity
Y. Jung, Y. Shao, M. Head-Gordon
J Comp Chem 28 1953 (2007)
[21] Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy
K. Kwac, C. Lee, Y. Jung, J. Han, K. Kwak, J. Zhengg, M. D. Fayer, M. Cho
J Chem Phys 125 244508 (2006)
[20] Advances in methods and algorithms in a modern quantum chemistry program package
Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr, R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Yeh Lin, T. Van Voorhis, S. Hung Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. Min Rhee, J. Ritchie, E. Rosta, C. David Sherrill, A. C. Simmonett, J. E. Subotnik, H. Lee Woodcock Iii, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer Iii, J. Kong, A. I. Krylov, P. M. W. Gill and M. Head-Gordon*
Phys Chem Chem Phys 8 3172 (2006)
[19] A fast correlated electronic structure method for computing interaction energies of van der Waals complexes applied to the fullerene-porphyrin dimer
Y. Jung, M. Head-Gordon
Phys Chem Chem Phys 8 2831 (2006)
[18] Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: Diradical character and reactivity
Y. Jung, M. Brynda, P. Power, M. Head-Gordon
J Am Chem Soc 128 7185 (2006)
[17] A fast implementation of perfect pairing and imperfect pairing using the resolution of the identity approximation
A. Sodt, G. J. O. Beran, Y. Jung, M. Head-Gordon
J Chem Theor Comp 2 300 (2006)
[16] Fast electronic structure methods for strongly-correlated molecular systems
M Head-Gordon, G. J. O. Beran, A. Sodt, Y.Jung
J Phys: Conference Series (SciDAC) 16 232 (2005)
[15] A resolution-of-the-identity implementation of the local triatomics-in-molecules model for second-order Møller-Plesset perturbation theory with application to alanine tetrapeptide conformational energies
R. DiStasio, Y. Jung, M. Head-Gordon
J Chem Theor Com 1 862 (2005)
[14] Scaled opposite spin second order Møllet-Plesset theory with improved physical description of long-range dispersion interactions
R. Lochan, Y. Jung, M. Head-Gordon
J Phys Chem A 109 7598 (2005)
[13] Auxiliary basis expansions for large-scale electronic structure calculations
Y. Jung, A. Sodt, P. M. W. Gill, M. Head-Gordon
Proc Natl Acad Sci 102 6692 (2005)
[12] Cycloaddition of benzene on Si(100) and its surface conversions
Y. Jung, M. S. Gordon
J Am Chem Soc 127 3131 (2005)
[11] Intermolecular π-to-π bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerization
D. Small, V. Zaitsev, Y. Jung, S. V. RosoKha, M .Head-Gordon, J. K. Kochi
J Am Chem Soc 126 13850 (2004)
[10] Scaled opposite spin second order Møller-Plesset correlation energy: An economical electronic structure method
Y. Jung, R. Lochan, T. Dutoi, M. Head-Gordon
J Chem Phys 121 9793 (2004)
[9] Wavefunction analysis: An orbital based approach to multiradical character
T. Dutoi, Y. Jung, M. Head-Gordon
J Phys Chem A 108 10270 (2004)
[8] What is the nature of the long bond in the [TCNE]22- dimer?
Y. Jung, M. Head-Gordon
Phys Chem Chem Phys (communication) 6 2008 (2004)
[7] 2π aromaticity of 4-membered ring 6π-electron systems: N2S2 and Li2C4H4
Y. Jung, T. Heine, P.v.R. Schleyer, M. Head-Gordon
J Am Chem Soc 126 3132 (2004)
[6] Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations
Y. Jung, Y. Shao, M. S. Gordon, D. Doren, M. Head-Gordon
J Chem Phys 119 10917 (2003)
[5] Controlling the extent of diradical character by utilizing neighboring group interactions
Y. Jung, M. Head-Gordon
J Phys Chem A 107 7475 (2003)
[4] How diradicaloid is a stable diradical?
Y. Jung, M. Head-Gordon
ChemPhysChem 4 522 (2003)
[3] An ab initio study of the structure of two-, three-, and five-dimer silicon clusters: An approach to the Si(100) surface
Y. Jung, Y. Akinaga, K. D. Jordan, M. S. Gordon
Theor Chem Acc 109 268 (2003)
[2] Adsorption of water on the Si(100) surface: An ab initio and QM/MM cluster study
Y. Jung, C. H. Choi, M. S. Gordon
J Phys Chem B 105 4039 (2001)
[1] Guest-induced binding site organization of self-assembled Pd(II) complexes
G. Ma, Y. Jung, D. S. Chung, J.-I. Hong
Tetrahedron Lett 40 (531) (1999)