Yousung Jung, Ph.D. - Publications

Korea Advanced Institute of Science and Technology, Daejeon, South Korea 
Theoretical Chemistry

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Year Citation  Score
2022 Kim S, Noh J, Gu GH, Aspuru-Guzik A, Jung Y. Correction to "Generative Adversarial Networks for Crystal Structure Prediction". Acs Central Science. 8: 402. PMID 35355815 DOI: 10.1021/acscentsci.2c00218  0.387
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Jung Y, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.67
2021 Park J, Cho M, Rhee YM, Jung Y. Theoretical Study on the Degree of CO Activation in CO-Coordinated Ni(0) Complexes. Acs Omega. 6: 7646-7654. PMID 33778275 DOI: 10.1021/acsomega.0c06257  0.581
2020 Kim S, Noh J, Gu GH, Aspuru-Guzik A, Jung Y. Generative Adversarial Networks for Crystal Structure Prediction. Acs Central Science. 6: 1412-1420. PMID 32875082 DOI: 10.1021/Acscentsci.0C00426  0.499
2020 Gu GH, Choi C, Lee Y, Situmorang AB, Noh J, Kim YH, Jung Y. Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation. Advanced Materials (Deerfield Beach, Fla.). e1907865. PMID 32196135 DOI: 10.1002/Adma.201907865  0.372
2020 Gu GH, Noh J, Kim S, Back S, Ulissi ZW, Jung Y. Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening. The Journal of Physical Chemistry Letters. PMID 32191473 DOI: 10.1021/Acs.Jpclett.0C00634  0.782
2020 Kim S, Choi C, Hwang J, Park J, Jeong J, Jun H, Lee S, Kim SK, Jang JH, Jung Y, Lee J. Interaction Mediator Assisted Synthesis of Mesoporous Molybdenum Carbide: Mo-Valence State Adjustment for Optimizing Hydrogen Evolution. Acs Nano. PMID 32186842 DOI: 10.1021/Acsnano.0C01285  0.343
2020 Zhang M, Choi C, Huo R, Gu GH, Hong S, Yan C, Xu S, Robertson AW, Qiu J, Jung Y, Sun Z. Reduced graphene oxides with engineered defects enable efficient electrochemical reduction of dinitrogen to ammonia in wide pH range Nano Energy. 68: 104323. DOI: 10.1016/J.Nanoen.2019.104323  0.328
2020 Do J, Kim I, Kim H, Jung Y. Towards stable Na-rich layered transition metal oxides for high energy density sodium-ion batteries Energy Storage Materials. 25: 62-69. DOI: 10.1016/J.Ensm.2019.10.031  0.331
2020 Li F, Gu GH, Choi C, Kolla P, Hong S, Wu T, Soo Y, Masa J, Mukerjee S, Jung Y, Qiu J, Sun Z. Highly stable two-dimensional bismuth metal-organic frameworks for efficient electrochemical reduction of CO2 Applied Catalysis B-Environmental. 277: 119241. DOI: 10.1016/J.Apcatb.2020.119241  0.332
2019 Yun Y, Khaliullin RZ, Jung Y. Low-dimensional Confined Ice Has the Electronic Signature of Liquid Water. The Journal of Physical Chemistry Letters. PMID 30946585 DOI: 10.1021/Acs.Jpclett.9B00921  0.669
2019 Lee SW, Park W, Lee H, Chan Song H, Jung Y, Park JY. Intrinsic Relation between Hot Electron Flux and Catalytic Selectivity during Methanol Oxidation Acs Catalysis. 9: 8424-8432. DOI: 10.1021/Acscatal.9B02402  0.324
2019 Lee HJ, Back S, Lee JH, Choi SH, Jung Y, Choi JW. Mixed Transition Metal Oxide with Vacancy-Induced Lattice Distortion for Enhanced Catalytic Activity of Oxygen Evolution Reaction Acs Catalysis. 9: 7099-7108. DOI: 10.1021/Acscatal.9B01298  0.658
2019 Sun Z, Huo R, Choi C, Hong S, Wu T, Qiu J, Yan C, Han Z, Liu Y, Soo Y, Jung Y. Oxygen vacancy enables electrochemical N2 fixation over WO3 with tailored structure Nano Energy. 62: 869-875. DOI: 10.1016/J.Nanoen.2019.06.019  0.318
2019 Tao H, Choi C, Ding L, Jiang Z, Han Z, Jia M, Fan Q, Gao Y, Wang H, Robertson AW, Hong S, Jung Y, Liu S, Sun Z. Nitrogen Fixation by Ru Single-Atom Electrocatalytic Reduction Chem. 5: 204-214. DOI: 10.1016/J.Chempr.2018.10.007  0.314
2019 Han Z, Choi C, Hong S, Wu T, Soo Y, Jung Y, Qiu J, Sun Z. Activated TiO2 with Tuned Vacancy for Efficient Electrochemical Nitrogen Reduction Applied Catalysis B-Environmental. 257: 117896. DOI: 10.1016/J.Apcatb.2019.117896  0.336
2018 Jia M, Choi C, Wu TS, Ma C, Kang P, Tao H, Fan Q, Hong S, Liu S, Soo YL, Jung Y, Qiu J, Sun Z. Carbon-supported Ni nanoparticles for efficient CO electroreduction. Chemical Science. 9: 8775-8780. PMID 30746113 DOI: 10.1039/C8Sc03732A  0.331
2018 Kim I, Seo MG, Choi C, Kim JS, Jung E, Han GH, Lee JC, Han SS, Ahn JP, Jung Y, Lee KY, Yu T. Studies on catalytic activity of hydrogen peroxide generation according to Au shell thickness of Pd/Au nanocubes. Acs Applied Materials & Interfaces. PMID 30335362 DOI: 10.1021/Acsami.8B14166  0.359
2018 Singh Y, Back S, Jung Y. Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts. Physical Chemistry Chemical Physics : Pccp. PMID 30074598 DOI: 10.1039/C8Cp03130D  0.689
2018 Kim J, Park WH, Doh WH, Lee SW, Noh MC, Gallet JJ, Bournel F, Kondoh H, Mase K, Jung Y, Mun BS, Park JY. Adsorbate-driven reactive interfacial Pt-NiO nanostructure formation on the PtNi(111) alloy surface. Science Advances. 4: eaat3151. PMID 30027118 DOI: 10.1126/Sciadv.Aat3151  0.337
2018 Noh J, Back S, Kim J, Jung Y. Active learning with non- input features toward efficient CO reduction catalysts. Chemical Science. 9: 5152-5159. PMID 29997867 DOI: 10.1039/C7Sc03422A  0.691
2018 Ji H, Jung Y. A local environment descriptor for machine-learned density functional theory at the generalized gradient approximation level. The Journal of Chemical Physics. 148: 241742. PMID 29960349 DOI: 10.1063/1.5022839  0.341
2018 Lee H, Lim J, Lee C, Back S, An K, Shin JW, Ryoo R, Jung Y, Park JY. Boosting hot electron flux and catalytic activity at metal-oxide interfaces of PtCo bimetallic nanoparticles. Nature Communications. 9: 2235. PMID 29884825 DOI: 10.1038/S41467-018-04713-8  0.669
2018 Cho M, Park J, Yavuz CT, Jung Y. A catalytic role of surface silanol groups in CO capture on the amine-anchored silica support. Physical Chemistry Chemical Physics : Pccp. PMID 29682651 DOI: 10.1039/C7Cp07973G  0.321
2018 Tao H, Sun X, Back S, Han Z, Zhu Q, Robertson AW, Ma T, Fan Q, Han B, Jung Y, Sun Z. Doping palladium with tellurium for the highly selective electrocatalytic reduction of aqueous CO to CO. Chemical Science. 9: 483-487. PMID 29629117 DOI: 10.1039/C7Sc03018E  0.653
2018 Subramanian S, Park J, Byun J, Jung Y, Yavuz CT. Highly efficient catalytic cyclic carbonate formation by pyridyl salicylimines. Acs Applied Materials & Interfaces. PMID 29480711 DOI: 10.1021/Acsami.8B00485  0.317
2018 Dutta A, Wong RA, Park W, Yamanaka K, Ohta T, Jung Y, Byon HR. Nanostructuring one-dimensional and amorphous lithium peroxide for high round-trip efficiency in lithium-oxygen batteries. Nature Communications. 9: 680. PMID 29445206 DOI: 10.1038/S41467-017-02727-2  0.308
2018 Choi DS, Yeom MS, Kim YT, Kim H, Jung Y. Polyselenide Anchoring Using Transition-Metal Disulfides for Enhanced Lithium-Selenium Batteries. Inorganic Chemistry. PMID 29376647 DOI: 10.1021/Acs.Inorgchem.7B03001  0.306
2018 Choi C, Back S, Kim N, Lim J, Kim Y, Jung Y. Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduction Using Single-Atom Catalysts: A Computational Guideline Acs Catalysis. 8: 7517-7525. DOI: 10.1021/Acscatal.8B00905  0.692
2018 Cho M, Song JT, Back S, Jung Y, Oh J. The Role of Adsorbed CN and Cl on an Au Electrode for Electrochemical CO2 Reduction Acs Catalysis. 1178-1185. DOI: 10.1021/Acscatal.7B03449  0.664
2018 Back S, Yeom MS, Jung Y. Understanding the Effects of Au Morphology on CO2 Electrocatalysis The Journal of Physical Chemistry C. 122: 4274-4280. DOI: 10.1021/Acs.Jpcc.7B10439  0.656
2018 Yoo H, Choi C, Cho SG, Jung Y, Choi MY. Infrared spectroscopy and density functional calculations on titanium-dinitrogen complexes Chemical Physics Letters. 698: 163-170. DOI: 10.1016/J.Cplett.2018.03.009  0.31
2018 Singh Y, Back S, Jung Y. Activating Transition Metal Dichalcogenides by Substitutional Nitrogen‐Doping for Potential ORR Electrocatalysts Chemelectrochem. 5: 4029-4035. DOI: 10.1002/celc.201801003  0.607
2018 Lim J, Back S, Choi C, Jung Y. Ultralow Overpotential of Hydrogen Evolution Reaction using Fe‐Doped Defective Graphene: A Density Functional Study Chemcatchem. 10: 4450-4455. DOI: 10.1002/Cctc.201800635  0.645
2017 Kim YT, Lopes PP, Park SA, Lee AY, Lim J, Lee H, Back S, Jung Y, Danilovic N, Stamenkovic V, Erlebacher J, Snyder J, Markovic NM. Balancing activity, stability and conductivity of nanoporous core-shell iridium/iridium oxide oxygen evolution catalysts. Nature Communications. 8: 1449. PMID 29129907 DOI: 10.1038/S41467-017-01734-7  0.66
2017 Back S, Lim J, Kim NY, Kim YH, Jung Y. Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements. Chemical Science. 8: 1090-1096. PMID 28451248 DOI: 10.1039/C6Sc03911A  0.689
2017 Oh S, Back S, Doh WH, Moon SY, Kim J, Jung Y, Park JY. Probing surface oxide formations on SiO2-supported platinum nanocatalysts under CO oxidation Rsc Advances. 7: 45003-45009. DOI: 10.1039/C7Ra08952J  0.672
2017 Back S, Jung Y. TiC- and TiN-Supported Single-Atom Catalysts for Dramatic Improvements in CO2 Electrochemical Reduction to CH4 Acs Energy Letters. 2: 969-975. DOI: 10.1021/Acsenergylett.7B00152  0.677
2017 Kim J, Woo H, Yun S, Jung H, Back S, Jung Y, Kim Y. Highly active and selective Au thin layer on Cu polycrystalline surface prepared by galvanic displacement for the electrochemical reduction of CO2 to CO Applied Catalysis B-Environmental. 213: 211-215. DOI: 10.1016/J.Apcatb.2017.05.001  0.657
2017 Back S, Jung Y. Importance of Ligand Effects Breaking the Scaling Relation for Core-Shell Oxygen Reduction Catalysts Chemcatchem. 9: 3173-3179. DOI: 10.1002/Cctc.201700497  0.675
2016 Ucak UV, Ji H, Singh Y, Jung Y. A soft damping function for dispersion corrections with less overfitting. The Journal of Chemical Physics. 145: 174104. PMID 27825242 DOI: 10.1063/1.4965818  0.304
2016 Back S, Kim JH, Kim YT, Jung Y. Bi-functional Interface of Au and Cu for Improved CO2 Electroreduction. Acs Applied Materials & Interfaces. PMID 27526778 DOI: 10.1021/Acsami.6B05903  0.654
2016 Park SY, Kim TG, Ajitha MJ, Kwac K, Lee YM, Kim H, Jung Y, Kwon OH. The critical size of hydrogen-bonded alcohol clusters as effective Brønsted bases in solutions. Physical Chemistry Chemical Physics : Pccp. PMID 27337993 DOI: 10.1039/C6Cp01650B  0.701
2016 Yoo GY, Lee WR, Jo H, Park J, Song JH, Lim KS, Moon D, Jung H, Lim J, Han SS, Jung Y, Hong CS. Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M2 (dobpdc) Frameworks with Exceptional Structural Stability and Relation between Lewis Acidity and Adsorption Enthalpy. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27105924 DOI: 10.1002/Chem.201600189  0.322
2016 Ajitha MJ, Huang KW, Kwak J, Kim HJ, Chang S, Jung Y. A potential role of a substrate as a base for the deprotonation pathway in Rh-catalysed C-H amination of heteroarenes: DFT insights. Dalton Transactions (Cambridge, England : 2003). PMID 27071025 DOI: 10.1039/C6Dt00686H  0.749
2016 Back S, Kim JH, Kim YT, Jung Y. On the mechanism of high product selectivity for HCOOH using Pb in CO2 electroreduction. Physical Chemistry Chemical Physics : Pccp. PMID 26996154 DOI: 10.1039/C6Cp00542J  0.661
2016 Back S, Jung Y. On the mechanism of electrochemical ammonia synthesis on the Ru catalyst. Physical Chemistry Chemical Physics : Pccp. PMID 26974401 DOI: 10.1039/C5Cp07363D  0.68
2016 Cho SM, Park BS, Jung WS, Lee SW, Jung Y, Chung DS. Headspace in-tube microextraction coupled with micellar electrokinetic chromatography of neutral aromatic compounds. Talanta. 148: 729-733. PMID 26653509 DOI: 10.1016/J.Talanta.2015.11.035  0.434
2016 Kwon T, Park J, Baik H, Back S, Błasiak B, Cho M, Jung Y, Lee K. Unexpected solution phase formation of hollow PtSn alloy nanoparticles from Sn deposition on Pt dendritic structures Crystengcomm. 18: 6019-6023. DOI: 10.1039/C6Ce00831C  0.651
2016 Cho SM, Park BS, Jung WS, Lee SW, Jung Y, Chung DS. Headspace in-tube microextraction coupled with micellar electrokinetic chromatography of neutral aromatic compounds Talanta. 148: 729-733. DOI: 10.1016/j.talanta.2015.11.035  0.417
2016 Kim J, Jung Y. Corrigendum: A perspective on the density matrix purification for linear scaling electronic structure calculations International Journal of Quantum Chemistry. 116: 1898-1898. DOI: 10.1002/Qua.25305  0.316
2016 Kim J, Jung Y. A perspective on the density matrix purification for linear scaling electronic structure calculations International Journal of Quantum Chemistry. 116: 563-568. DOI: 10.1002/Qua.25048  0.339
2015 Kim J, Jung Y. Analytical Double-Hybrid Density Functional Based on the Polynomial Series Expansion of Adiabatic Connection: A Quadratic Approximation. Journal of Chemical Theory and Computation. 11: 45-54. PMID 26574202 DOI: 10.1021/Ct500660K  0.34
2015 Bhimanapati GR, Lin Z, Meunier V, Jung Y, Cha JJ, Das S, Xiao D, Son Y, Strano MS, Cooper VR, Liang L, Louie SG, Ringe E, Zhou W, Sumpter BG, et al. Recent Advances in Two-Dimensional Materials Beyond Graphene. Acs Nano. PMID 26544756 DOI: 10.1021/Acsnano.5B05556  0.379
2015 Byeon A, Park J, Baik S, Jung Y, Lee JW. Effects of boron oxidation state on electrocatalytic activity of carbons synthesized from CO2 Journal of Materials Chemistry A. 3: 5843-5849. DOI: 10.1039/C4Ta05979D  0.313
2015 Back S, Kim H, Jung Y. Selective heterogeneous CO2 electroreduction to methanol Acs Catalysis. 5: 965-971. DOI: 10.1021/Cs501600X  0.67
2015 Back S, Yeom MS, Jung Y. Active Sites of Au and Ag Nanoparticle Catalysts for CO2 Electroreduction to CO Acs Catalysis. 5: 5089-5096. DOI: 10.1021/Acscatal.5B00462  0.662
2015 Yoo C, Ajitha MJ, Jung Y, Lee Y. Mechanistic Study on C-C Bond Formation of a Nickel(I) Monocarbonyl Species with Alkyl Iodides: Experimental and Computational Investigations Organometallics. 34: 4305-4311. DOI: 10.1021/Acs.Organomet.5B00548  0.71
2014 Kim H, Jung Y. Can Metal-Organic Framework Separate 1-Butene from Butene Isomers? The Journal of Physical Chemistry Letters. 5: 440-6. PMID 26276589 DOI: 10.1021/Jz402734X  0.311
2014 Ji H, Park J, Cho M, Jung Y. Assessments of semilocal density functionals and corrections for carbon dioxide adsorption on metal-organic frameworks. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3157-65. PMID 25167829 DOI: 10.1002/Cphc.201402291  0.339
2014 Kim BG, Kim HJ, Back S, Nam KW, Jung Y, Han YK, Choi JW. Improved reversibility in lithium-oxygen battery: understanding elementary reactions and surface charge engineering of metal alloy catalyst. Scientific Reports. 4: 4225. PMID 24573326 DOI: 10.1038/Srep04225  0.665
2014 Srinivasan S, Je SH, Back S, Barin G, Buyukcakir O, Guliyev R, Jung Y, Coskun A. Ordered supramolecular gels based on graphene oxide and tetracationic cyclophanes. Advanced Materials (Deerfield Beach, Fla.). 26: 2725-9, 2617. PMID 24523196 DOI: 10.1002/Adma.201304334  0.647
2014 Lim SY, Kim H, Chung J, Lee JH, Kim BG, Choi JJ, Chung KY, Cho W, Kim SJ, Goddard WA, Jung Y, Choi JW. Role of intermediate phase for stable cycling of Na7V4(P2O7)4PO4 in sodium ion battery. Proceedings of the National Academy of Sciences of the United States of America. 111: 599-604. PMID 24379365 DOI: 10.1073/Pnas.1316557110  0.3
2014 Kim HJ, Ajitha MJ, Lee Y, Ryu J, Kim J, Lee Y, Jung Y, Chang S. Hydrogen-bond-assisted controlled C-H functionalization via adaptive recognition of a purine directing group. Journal of the American Chemical Society. 136: 1132-40. PMID 24377460 DOI: 10.1021/Ja4118472  0.717
2014 Park JY, Lee YS, Jung Y. Local intermolecular interactions for selective CO2 capture by zeolitic imidazole frameworks: Energy decomposition analysis Nanotechnology For Sustainable Development, First Edition. 277-288. DOI: 10.1007/S11051-012-0793-9  0.348
2013 Back S, Schmidt JA, Ji H, Heo J, Shao Y, Jung Y. On the structure of Si(100) surface: importance of higher order correlations for buckled dimer. The Journal of Chemical Physics. 138: 204709. PMID 23742502 DOI: 10.1063/1.4807334  0.748
2013 Ji H, Shao Y, Goddard WA, Jung Y. Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes. Journal of Chemical Theory and Computation. 9: 1971-1976. PMID 23671408 DOI: 10.1021/Ct400050D  0.543
2012 Kwak J, Ohk Y, Jung Y, Chang S. Rollover cyclometalation pathway in rhodium catalysis: dramatic NHC effects in the C-H bond functionalization. Journal of the American Chemical Society. 134: 17778-88. PMID 23013604 DOI: 10.1021/Ja308205D  0.358
2012 Shakoor RA, Kim H, Cho W, Lim SY, Song H, Lee JW, Kang JK, Kim YT, Jung Y, Choi JW. Site-specific transition metal occupation in multicomponent pyrophosphate for improved electrochemical and thermal properties in lithium battery cathodes: a combined experimental and theoretical study. Journal of the American Chemical Society. 134: 11740-8. PMID 22720717 DOI: 10.1021/Ja3042228  0.312
2012 Lee KR, Jung Y, Woo SI. Combinatorial screening of highly active Pd binary catalysts for electrochemical oxygen reduction. Acs Combinatorial Science. 14: 10-6. PMID 22040057 DOI: 10.1021/Co200056D  0.322
2011 Kim J, Jung Y. Accelerated Purification Using Generalized Nonpurifying Intermediate Functions for Large-Scale Self-Consistent Field Calculations. Journal of Chemical Theory and Computation. 7: 3853-8. PMID 26598332 DOI: 10.1021/Ct200441G  0.348
2011 Zhang IY, Xu X, Jung Y, Goddard WA. A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz. Proceedings of the National Academy of Sciences of the United States of America. 108: 19896-900. PMID 22114187 DOI: 10.1073/Pnas.1115123108  0.408
2011 Shin K, Cha M, Lee W, Kim H, Jung Y, Dho J, Kim J, Lee H. Superexchange-like interaction of encaged molecular oxygen in nitrogen-doped water cages of clathrate hydrates. Journal of the American Chemical Society. 133: 20399-404. PMID 22060726 DOI: 10.1021/Ja2081394  0.302
2011 Kim H, Lee K, Woo SI, Jung Y. On the mechanism of enhanced oxygen reduction reaction in nitrogen-doped graphene nanoribbons. Physical Chemistry Chemical Physics : Pccp. 13: 17505-10. PMID 21946759 DOI: 10.1039/C1Cp21665A  0.337
2011 Wang Y, Hodas NO, Jung Y, Marcus RA. Microscopic structure and dynamics of air/water interface by computer simulations--comparison with sum-frequency generation experiments. Physical Chemistry Chemical Physics : Pccp. 13: 5388-93. PMID 21347495 DOI: 10.1039/C0Cp02745F  0.782
2010 Jung Y, Marcus RA. Protruding interfacial OH groups and 'on-water' heterogeneous catalysis. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 284117. PMID 21399289 DOI: 10.1088/0953-8984/22/28/284117  0.509
2008 Kurlancheek W, Jung Y, Head-Gordon M. Effects of ligands and spin-polarization on the preferred conformation of distannynes. Dalton Transactions (Cambridge, England : 2003). 4428-35. PMID 18698445 DOI: 10.1039/B803417F  0.776
2007 Jung Y, Shao Y, Head-Gordon M. Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity. Journal of Computational Chemistry. 28: 1953-64. PMID 17447248 DOI: 10.1002/Jcc.20590  0.623
2007 Jung Y, Marcus RA. On the nature of organic catalysis "on water". Journal of the American Chemical Society. 129: 5492-502. PMID 17388592 DOI: 10.1021/Ja068120F  0.484
2006 Sodt A, Beran GJ, Jung Y, Austin B, Head-Gordon M. A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation. Journal of Chemical Theory and Computation. 2: 300-5. PMID 26626518 DOI: 10.1021/Ct050239B  0.784
2006 Kwac K, Lee C, Jung Y, Han J, Kwak K, Zheng J, Fayer MD, Cho M. Phenol-benzene complexation dynamics: quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy. The Journal of Chemical Physics. 125: 244508. PMID 17199356 DOI: 10.1063/1.2403132  0.322
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.715
2006 Jung Y, Head-Gordon M. A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer. Physical Chemistry Chemical Physics : Pccp. 8: 2831-40. PMID 16775638 DOI: 10.1039/B602438F  0.555
2006 Jung Y, Brynda M, Power PP, Head-Gordon M. Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity. Journal of the American Chemical Society. 128: 7185-92. PMID 16734470 DOI: 10.1021/Ja055374C  0.501
2006 Sodt A, Beran GJO, Jung Y, Austin B, Head-Gordon M. A fast implementation of perfect pairing and imperfect pairing using the resolution of the identity approximation Journal of Chemical Theory and Computation. 2: 300-305. DOI: 10.1021/ct050239b  0.683
2005 DiStasio RA, Jung Y, Head-Gordon M. 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. Journal of Chemical Theory and Computation. 1: 862-76. PMID 26641903 DOI: 10.1021/Ct050126S  0.533
2005 Lochan RC, Jung Y, Head-Gordon M. Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions. The Journal of Physical Chemistry. A. 109: 7598-605. PMID 16834130 DOI: 10.1021/Jp0514426  0.78
2005 Jung Y, Sodt A, Gill PM, Head-Gordon M. Auxiliary basis expansions for large-scale electronic structure calculations. Proceedings of the National Academy of Sciences of the United States of America. 102: 6692-7. PMID 15845767 DOI: 10.1073/Pnas.0408475102  0.711
2005 Jung Y, Gordon MS. Cycloaddition of benzene on Si(100) and its surface conversions. Journal of the American Chemical Society. 127: 3131-9. PMID 15740153 DOI: 10.1021/Ja0402093  0.488
2005 Head-Gordon M, Beran GJO, Sodt A, Jung Y. Fast electronic structure methods for strongly correlated molecular systems Journal of Physics: Conference Series. 16: 233-242. DOI: 10.1088/1742-6596/16/1/031  0.746
2004 Jung Y, Lochan RC, Dutoi AD, Head-Gordon M. Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. The Journal of Chemical Physics. 121: 9793-802. PMID 15549852 DOI: 10.1063/1.1809602  0.779
2004 Small D, Zaitsev V, Jung Y, Rosokha SV, Head-Gordon M, Kochi JK. Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations. Journal of the American Chemical Society. 126: 13850-8. PMID 15493946 DOI: 10.1021/Ja046770I  0.486
2004 Jung Y, Heine T, Schleyer PV, Head-Gordon M. Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4. Journal of the American Chemical Society. 126: 3132-8. PMID 15012143 DOI: 10.1021/Ja0351490  0.476
2004 Jung Y, Head-Gordon M. What is the nature of the long bond in the TCNE2 2- π-dimer? Physical Chemistry Chemical Physics. 6: 2008-2011. DOI: 10.1039/B403450C  0.478
2004 Dutoi AD, Jung Y, Head-Gordon M. An orbital-based definition of radical and multiradical character Journal of Physical Chemistry A. 108: 10270-10279. DOI: 10.1021/Jp047979L  0.765
2003 Jung Y, Head-Gordon M. How diradicaloid is a stable diradical? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 4: 522-5. PMID 12785272 DOI: 10.1002/Cphc.200200668  0.426
2003 Jung Y, Shao Y, Gordon MS, Doren DJ, Head-Gordon M. Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations Journal of Chemical Physics. 119: 10917-10923. DOI: 10.1063/1.1620994  0.68
2003 Jung Y, Head-Gordon M. Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions Journal of Physical Chemistry A. 107: 7475-7481. DOI: 10.1021/Jp034467I  0.487
2003 Jung Y, Akinaga Y, Jordan KD, Gordon MS. An ab initio study of the structure of two-, three- and five-dimersilicon clusters: An approach to the Si(100) surface Theoretical Chemistry Accounts. 109: 268-273. DOI: 10.1007/S00214-002-0420-4  0.476
2001 Jung Y, Choi CH, Gordon MS. Adsorption of Water on the Si(100) Surface:  An Ab Initio and QM/MM Cluster Study† The Journal of Physical Chemistry B. 105: 4039-4044. DOI: 10.1021/Jp003434P  0.49
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