Baik Laboratory
Computational Molecular Modeling
Publications
ORCID: 0000-0002-8832-8187; ResearcherID: K-7333-2015; KRI-ID: 11137281
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[136] "Pitfalls in Computational Modeling of Organometallic Reactions and How to Avoid Them" Deyaa AbuSalim, Joon Heo, Hong Ki Kim, Manoj V. Mane, Ji Young Park, Jiyong Park, Ho Ryu and Mu-Hyun Baik, to be submitted

[135] "Assessment of the Chelating Effect of a Modulated Oxygen Sphere in Enterobactin Analogs on Si, Ge, and Ti Binding" Todor Baramov, Bianca Schmid, Ho Ryu, Jinhoon Jeong, Karlijn Keijzer, Leonard von Eckardstein, Elisabeth Irran, Pierre-Loïc Saaidi, Mu-Hyun Baik, Roderich Süssmuth, to be submitted

[134] "Divergent Pathways Involving 1,3-Dipolar Addition and N-N Bond Splitting of an Organic Azido Across a Zirconium Methylidene" Takashi Kurogi, Manoj V. Mane, Shuai Zheng, Patrick J. Carroll, Mu-Hyun Baik, and Daniel J. Mindiola, to be submitted

[133] "Stereoselective Construction of Oxaspirocycles via Chiral Bidentate Directing Group-Mediated C(sp3)−O Bond Formation" Yechan Kim, Seoung-Tae Kim, Dahye Kang, Te-ik Sohn, Eunyoung Jang, Mu-Hyun Baik and Sungwoo Hong, submitted

[132] "Unusual Solvent Polarity Dependent Excitation Relaxation Dynamics of a Bis[p-ethynyldithiobenzoato]Pd-linked Bis[(porphinato)zin] Complex" Jaehong Park, Tae-Hong Park, Louise E. Sinks, Pravas Deria, Jiyong Park, Mu-Hyun Baik and Michael J. Therien, submitted

[131] "Selective Formation of γ-Lactams via sp3 C−H Amidation Enabled by Tailored Iridium Catalysts" Seung Youn Hong, Yoonsu Park, Yeongyu Hwang, Yeong Bum Kim, Mu-Hyun Baik, and Sukbok Chang, submitted

[130] "Asymmetric Synthesis of (-)-6'-beta-Fluoro-aristeromycin via Stereoselective Electrophilic Fluorination" Gyuding Kim, Ji-seong Yoon, Dnyandev Jarhad, Young Sup Shin, Mahesh Majik, Varughese Mulammuttil, Hiyan Hou, Shuhao Qu, Jiyong Park, Mu-Hyun Baik, Lak Shin Jeong, submitted

[129] "Designing Redox-Stable Cobalt-Polypyridyl Complexes for Redox Flow Batteries: Spin Crossover Delocalizes Excess Charge"     Chunzhen Yang, Georgios Nikiforidis, Ji Young Park, Jonghoon Choi, Yong Luo, Yi-Tsu Chan, Liang Zhang, Zhaomin Hou, Mu-Hyun Baik, Yunho Lee, Hye-Ryung Byon, submitted

[128] "Enantioselective Excited-State Photoreactions Controlled by a Chiral Iridium Sensitizer" Kazimer L. Skubi, Jesse B. Kidd, Hoimin Jung, Mu-Hyun Baik and Tehshik Yoon, submitted

[127] "Understanding the origin of the regioselectivity in cyclopolymerizations of diynes shows how to completely switch it" Hoimin Jung, Kijung Jung, Mannkyu Hong, Seongyeon Kwon, Kunsoon Kim, Soon Hyok Hong, Tae-Lim Choi and Mu-Hyun Baik, submitted

[126] "Pd(0)-Catalyzed Formal [3 + 2] Cycloaddition of Pyridinium Zwitterion and Trimethylenemethane: Pyridinium Zwitterion as a Reaction Site Switchable Dipole"  Donguk Ko, Seung-yeol Baek, Jae Yul Shim,  Ju Young Lee, Mu-Hyun Baik and Eun Jeong Yoo, submitted

2017
[125] "Oxidatively Induced Reductive Elimination Enables Ir-Catalyzed Direct Arylation of C-H Bonds" Kwangmin Shin, Yoonsu Park, Mu-Hyun Baik and Sukbok Chang, Nat. Chem. 2017, accepted

[124] "Room Temperature Ring-Opening of Quinoline and Isoquinoline with Low-Valent Titanium" Seung-yeol Baek, Dahye Kang, Masahiro Kamitani, Seongyeon Kwon, Takashi Kurogi, Doug Solowey, Chun-Hsing Chen, Maren Pink, Patrick J. Carroll, Daniel J. Mindiola and Mu-Hyun Baik, J. Am. Chem. Soc. 2017, 139, 12804-12814 - DOI: 10.1021/jacs.7b07433

[123] "Fe(III)-Catalysts for the Selective Formation of Cyclic Carbonate from CO2 and Internal Epoxides: A Combined Computational and Experimental Study" Indranil Sinha, Yuseop Lee, Choongman Bae, Samat Tussupbayev, Yujin Lee, Min-Seob Seo, Jin Kim, Mu-Hyun Baik, Yunho Lee, and Hyunwoo Kim, Cat. Sci. Tech 2017, published online Aug/24/2017, DOI: 10.1039/C7CY01435J

[122] "생체내 전이 금속종의 산화환원 전위 계산" Ji Young Park, Mu-Hyun Baik, 화학세계 (Korean Chemical Society Magazine) 2017, August issue

[121] "Regiodivergent Conjugate Addition Controlled by Pd(II) and Rh(I) Catalysts: A Combined Computational and Experimental Study" 
Hoimin Jung, Ansoo Lee, Jin Kim, Hyunwoo Kim and Mu-Hyun Baik, Adv. Syn. Cat. 2017, published online July/25/2017, DOI: 10.1002/adsc.201700628

[120] "Effects of Varying the 6-Position Oxidation State of Hexopyranoses: A Systematic Comparative Computational Investigation of 48 Monosaccharide Stereoisomers" Alison E. Vickman, Daniel C. Ashley, Mu-Hyun Baik and Nicola L. B. Pohl, J. Mol. Mod. 2017, 23, 214 - DOI:10.1007/s00894-017-3385-x


[119] "A new and selective cycle for dehydrogenation of linear and cyclic alkanes under mild conditions using a base metal" Douglas P. Solowey, Manoj V. Mane, Takashi Kurogi, Patrick J. Carroll, Brian C. Manor, Mu-Hyun Baik and Daniel J. Mindiola, Nat. Chem. 2017, published online on June/27/2017 - DOI:10.1038/nchem.2795 

[118] "Important Role of Ancillary Ligand in the Emission Behavior of Blue Emissive Heteroleptic Ir(III) Complexes" Yang-Jin Cho, So-Yoen Kim, Jin-Hyoung Kim, Douglas W. Crandell, Mu-Hyun Baik, Jiwon Lee, Chul Hoon Kim, Ho-Jin Son, Won-Sik Han, and Sang Ook Kang, J. Mat. Chem. C 2017, 5, 4480-4487 - DOI: 10.1039/C7TC00844A

[117] "Color-Tunable Fluorescent pi-Conjugated imidazo[1,2-a]pyridines" Ju Young Lee, Jae Yul Shim, Hong Ki Kim, Donguk Ko, Mu-Hyun Baik, and Eun Jeong Yoo, J. Org. Chem. 2017, 82, 4352-4361 - DOI: 10.1021/acs.joc.7b00358

[116] “Intramolecular Oxyl Radical Coupling Promotes O-O Bond Formation in Homogeneous Mononuclear Mn-based Water Oxidation Catalyst: A Computational Mechanistic Investigation”  Douglas W. Crandell, Song Xu, Jeremy M. Smith and Mu-Hyun Baik, Inorg. Chem. 2017, 56, 4435-4445 DOI: 10.1021/acs.inorgchem.6b03144


[115] "Mechanistic Investigation of Bis(imino)pyridine Manganese Catalyzed Carbonyl and Carboxylate Hydrosilylation" Tufan K. Mukhopadhyay, Christopher L. Rock, Mannkyu Hong, Daniel C. Ashley, Thomas L. Groy, Mu-Hyun Baik and Ryan J. Trovitch, J. Am. Chem. Soc. 2017, 139, 4901-4915 - DOI: 10.1021/jacs.7b00879

[114] "Structural Elucidation of a Mononuclear Titanium Methylidene" Lauren N. Grant, Seihwan Ahn, Brian C. Manor, Mu-Hyun Baik, and Daniel J. Mindiola, Chem. Comm. 2017, 53, 3415-3417, DOI: 10.1039/c7cc00654c

[113] "A mononuclear nonheme cobalt(IV)-oxo complex: Photocatalytic and chemical synthesis, spectroscopic characterization, and reactivity studies" Bin Wang, Yong-Min Lee, Woonyoung Tcho, Samat Tussupbayev, Seoung-Tae Kim, Yujeong Kim, Mi Sook Seo, Kyung-Bin Cho, Yavuz Dede, Brenna C. Keegan, Takashi Ogura, Sun Hee Kim, Takehiro Ohta, Mu-Hyun Baik, Kallol Ray, Jason Shearer and Wonwoo Nam, Nat. Commun. 2017, 8, 14839 - DOI: 10.1038/ncomms14839

[112] "Chemoselective Coupling of 1,1-Bis[(pinacolato)boryl]alkanes for the Transition-Metal-Free Borylation of Aryl and Vinyl Halides: A Combined Experimental and Theoretical Investigation" Yeosan Lee, Seung-yeol Baek, Jinyong Park, Seoung-Tae Kim, Samat Tussupbayev, Jungho Kim, Mu-Hyun Baik and Seung Hwan Cho, J. Am. Chem. Soc. 2017, 139, 976-984 - DOI: 10.1021/jacs.6b11757 

[111] " The Mechanism of Selective Catalytic Reduction of NOx on Cu-SSZ-13 – A Computational Study" Douglas W. Crandell, Haiyang Zhu, Xiaofan Yang, John Hochmuth, and Mu-Hyun Baik, Dalton Trans. 2017, 46, 369-377 - DOI: 10.1039/c6dt03894h

2016
[110] "Why is the Ir(III)-Mediated Amido Transfer So Much Faster than the Rh(III)-Mediated Reaction? - A Combined Experimental and Computational Study" Yoonsu Park, Joon Heo, Mu-Hyun Baik and Sukbok Chang, J. Am. Chem. Soc. 2016, 138, 14020-14029

[109] “The Electronic Structure of [Mn(V)=O]:  What is the Connection Between Oxyl Radical Character, Physical Oxidation State, and Reactivity?” Daniel C. Ashley and Mu-Hyun Baik, ACS Catal. 2016, 6, 7202-7216

[108] “Mechanistic Studies of Bismuth(V)-Mediated Thioglycoside Activation Reveal In Situ Anomerization” Manibarsha Goswani, Daniel C. Ashley, Mu-Hyun Baik, and Nicola L. B. Pohl,  J. Org. Chem. 2016, 81, 5949-5962

[107] "Methionine Ligand Interaction in the Blue Copper Protein Characterized by Site-Selective Infrared Spectroscopy" Amanda L. Le Sueur, Richard N. Schaugaard, Mu-Hyun Baik and Megan C. Thielges, J. Am. Chem. Soc. 2016,138, 7187-7193 

[106] “Mechanism of Rh-Catalyzed Oxidative Cyclizations: Closed vs. Open Shell Pathways”  Yoonsu Park, Seihwan Ahn, Dahye Kang and Mu-Hyun Baik,  Acc. Chem. Res. 2016, 49, 1263-1270

[105] “Factors Affecting the Production of Aromatic Immonium Ions in MALDI 157 nm Photodissociation Studies” Nick DeGraan-Weber, Daniel C. Ashley, Karlijn Keijzer, Mu-Hyun Baik, and James P. Reilly, J. Am. Soc. Mass Spectrom. 2016, 27, 834-846 

[104]  " Catalytic Borylation of Methane" Kyle T. Smith, Simon Berritt, Mariano Gonzalez, Seihwan Ahn, Milton R. Smith III, Mu-Hyun Baik and Daniel J. Mindiola, Science 2016, 351, 1424-1427

[103] “Glassy Carbon Electrodes Deliver Unpredictable Reduction Potentials for Platinum(IV) Antitumor Prodrugs” Meghan C. McCormick, Franklin A. Schultz, and Mu-Hyun Baik, Polyhedron – Malcolm Chisholm Festschrift 2016, 103, 28-34
 
2015
[102] “Cyclo-P3 Complexes of Vanadium. Redox Properties and the Origin of the 31P NMR Chemical Shift” Balazs Pinter, Kyle T. Smith, Masahiro Kamitani, Eva M. Zolnhofer, Ba L. Tran, Skye Fortier, Maren Pink, Gang Wu, Brian C. Manor, Karsten Meyer, Mu-Hyun Baik, and Daniel J. Mindiola, J. Am. Chem. Soc. 2015137, 15247-15261
 
[101] “Complete Switch of S electivity in the C-H Alkenylation and Hydroarylation Catalyzed by Iridium” Jiyu Kim, Sung-Woo Park, Mu-Hyun Baik, and Sukbok Chang, J. Am. Chem. Soc. 2015, 137, 13448-13451
 
[100] “The Origin of the Ligand-Controlled Regioselectivity in Rh-Catalyzed [(2+2)+2] Carbocycles: Steric vs. Stereoelectronic Effects” Douglas W. Crandell, Shivnath Mazumder, P. Andrew Evans and Mu-Hyun Baik, Chem. Sci. 2015, 6, 6896-6900

----------------  work below is from IU and work above is from KAIST ----------------
 
[99] “Carbon Dioxide Promoted H+ Reduction using a Bis(imino)pyridine Manganes Electrocatalyst” Tufan K. Mukhopadhyay, Nicholas L. MacLean, Lu Gan, Daniel C. Ashley, Thomas L. Groy, Mu-Hyun Baik, Anne K. Jones, Ryan J. Trovitch, Inorg. Chem. 2015, 54, 4475-4482
 
[98] “Addition of Si—H and B—H Bonds and Redox Reactivity Involving Low-Coordinate Nitrido Vanadium Complexes” Ba L. Tran, Soumya Ghosh, Chung-Hsing Chen, Maren Pink, Xinfeng Gao, Mu-Hyun Baik, and Daniel J. Mindiola, Inorg. Chem. 2015, 54, 3068-3077
 
[97] “Computational and Spectroscopic Characterization of Key Intermediates of the Selective Catalytic Reduction Cycle of NO on Zeolite-Supported Cu Catalyst” Douglas Crandell, Haiyang Zhu, Xiaofan Yang, John Hochmuth, and Mu-Hyun Baik, Inorg. Chim. Acta 2015, 430, 132-143
 
[96] “The Role of Redox-Innocent Metals in Redox-Non-Innocent Ligand-Mediated Reactions – Reductive Elimination of Biphenyl from Group IV Metal Complexes” Daniel C. Ashley, and Mu-Hyun Baik, Chem. Eur. J. 2015, 21, 4308-4314
 
[95] “How a [Co(IV)=O]2+ Fragment Oxidizes Water:  Involvement of a Biradicaloid [Co(II)–(•O•)]2+ Species in Forming the O–O Bond”Douglas W. Crandell, Soumya Ghosh, Curtis Berlinguette and Mu-Hyun Baik, ChemSusChem 2015, 8, 844-852
 
[94] “The Mechanism of Redox Non-Innocent Ligand Assisted Nitrene-Transfer in a Zr(IV) Complex: Direct Ligand-to-Ligand Charge Transfer Preferred”  Soumya Ghosh and Mu-Hyun Baik, Chem. Eur. J. 2015, 21, 1780-1789
 
[93] “Intramolecular ring-opening from a CO2-derived nucleophile as the origin of selectivity for 5-substituted oxazolidinone from the (salen)Cr-catalyzed [Aziridine + CO2] coupling” Debashis Adhikari, Aaron W. Miller, Mu-Hyun Baik and SonBinh T. Nguyen, Chem. Sci. 2015, 6, 1293-1300
 
2014
[92] “Switching the Enantioselectivity in Catalytic [4 + 1] Cycloadditions By Changing the Metal Center: Principles of Inverting the Stereochemical Preference of an Asymmetric Catalysis Revealed by DFT Calculations” Shivnath Mazumder, Douglas W. Crandell, Richard L. Lord, and Mu-Hyun Baik, J. Am. Chem. Soc. 2014, 136, 9414-9423
 
[91] “Understanding Intrinsically Irreversible, Non-Nernstian, Two-Electron Redox Processes: A Combined Experimental and Computational Study of the Electrochemical Activation of Platinum(IV) Antitumor Prodrugs” Meghan C. McCormick, Karlijn Keijzer, Abhigna Polavarapu, Franklin A. Schultz, Mu-Hyun Baik, J. Am. Chem. Soc. 2014, 136, 8992-9000
 
[90] “[(Salen)CrIII + Lewis Base]-Catalyzed Synthesis of N-aryl-substituted Oxazolidinones from Epoxides and Aryl Isocyanates”  Robert L Paddock, Debashis Adhikari, Richard L. Lord, Mu-Hyun Baik and SonBinh T. Nguyen, Chem. Comm. 2014, 50, 15187-15190
 
[89] “A Multifunctional Ylide in the Synthesis of a Terminal Methylidene Complex of Niobium”  Keith Searles, Karlijn Keijzer, Chun-Hsing Chen, Mu-Hyun Baik, and Daniel J. Mindiola, Chem. Comm. 2014, 50, 6267-6269
 
[88] “Computational Study of the Mechanism of Salen–Cr Mediated Formation of Cyclic Carbonates by Cycloaddition of CO2 to Epoxide” Debashis Adhikari, SonBinh T. Nguyen and Mu-Hyun Baik, Chem. Comm. 2014, 50, 2676–2678
 
2013
  [87] “Epitope Fluctuations in the Human Papillomavirus Are Under Dynamic Allosteric Control – A Computational Evaluation of a New Vaccine Design Strategy”  Abhishek Singharoy, Abhigna Polavarapu, Harshad Joshi, Mu-Hyun Baik and Peter Ortoleva, J. Am. Chem. Soc. 2013, 135, 18458–18468
 
[86] “Studies of Iron–Mediated Pauson–Khand Reactions of 1,1–Disubstituted–Allenylsilanes: Mechanistic Implications for a Reactive Three–Membered Iron Metallacycle”  David R. Williams, Akshay A. Shah, Shivnath Mazumder and Mu-Hyun Baik, Chem. Sci. 2013, 4, 238–247
 
[85] “Understanding intermolecular C–F bond activation by a transient titanium neopentylidyne: experimental and theoretical studies on the competition between 1,2–CF bond addition and [2+2]–cycloaddition/b–fluoride elimination”  Hongjun Fan, Alison R. Fout, Brad C. Bailey, Maren Pink, Mu-Hyun Baik and Daniel J. Mindiola, Dalton Trans. 2013, 42, 4163–4174
 
[84] “Understanding the Competion Between Dehydroalkoxylation and Dehydrogenation of Ethers with Ti–C Multiple Bonds”  Marco G. Crestani, Andras Olasz, Balazs Pinter, Brad C. Bailey, Skye Fortier, Xinfeng Gao, Chun–Hsing Chen, Mu-Hyun Baik and Daniel J. Mindiola, Chem. Sci. 2013, 4, 2543–2550
 
[83] “Synthesis and Structural Characterization of Hexacoordinate Silicon, Germanium and Titanium Complexes of the E. coli Siderophore Enterobactin” Todor Baramov, Karlijn Keijzer, Elisabeth Irran, Eva Mösker, Mu-Hyun Baik and Roderich D. Süssmuth, Chem. Eur. J. 2013, 19, 10536–10542
 
[82] “A Four–Coordinate Thionitrosyl Complex of Vanadium” Ba L. Tran, Rick Thompson, Soumya Ghosh, Maren Pink, Mu-Hyun Baik and Daniel J. Mindiola, Chem. Comm. 2013, 49, 2768–2770
 
[81] “Model Studies of Molybdenum Electron Transfer Reactions” Franklin A. Schultz, Richard L. Lord and Mu-Hyun Baik, Molybdenum: Its Biological and Coordination Chemistry – Ed. Alvin Holder, Nova Science Publishers 2013, 141–160
 
2012
[80] “Stereoselective Rhodium–Catalyzed [3+2+1] Carbocyclization of Alkenylidenecyclopropanes with Carbon Monoxide: Theoretical Evidence for a Trimethylenemethane Metallacycle Intermediate” Shivnath Mazumder, Deju Shang, Daniela Negru, Mu-Hyun Baik and P. Andrew Evans, J. Am. Chem. Soc. 2012, 134, 20569–20572
 
[79] “A Planar Three–Coordinate Vanadium(II) Complex” Ba L. Tran, Balazs Pinter, Adam J. Nichols, Chun–Hsing Chen, J. Krzystek, Andrew Ozarowski, Joshua Telser, Mu-Hyun Baik, Karsten Meyer and Daniel J. Mindiola, J. Am. Chem. Soc. 2012, 134, 13035–13045
 
[78] “The Mechanism of Guanine Alkylation by Nitrogen Mustards: A Computational Study” Abhigna Polavarapu, Jacob A. Stillabower, Skyler G. W. Stubblefield, William M. Taylor, and Mu-Hyun Baik, J. Org. Chem. 2012, 77, 5914–5921
 
[77] “Mechanism of O–O Bond Formation in Tanaka’s Water Oxidation Catalyst” Soumya Ghosh and Mu-Hyun Baik, Angew. Chem. Int. Ed. 2012, 51, 1221–1224
 
2011
[76] “1,2–CF Bond Activation of Perfluoroarenes and Alkylidene Isomers of Titanium. DFT Analysis of the C–F Bond Activation Pathway and Rotation of the Titanium Alkylidene Moiety”  José G. Andino, Hongjun Fan, Alison R. Fout, Brad C. Bailey, Mu-Hyun Baik, and Daniel J. Mindiola, J. Organometallic Chem. – Ken Caulton Festschrift 2011, 696, 4138–4146
 
[75] “Does Hapticity Change Control Apparent Multielectron Behavior in Group VIII Bis(hexamethylbenzene) Transition Metal Complexes?”  Richard L. Lord, Cynthia K. Schauer, Franklin A. Schultz and Mu-Hyun Baik, J. Am. Chem. Soc. 2011, 133, 18234–18242
 
[74] “Conformational and Electronic Consequences in Crafting Extended p–Conjugated Light–Harvesting Macrocycles”  Leigh J. K. Boerner, Shivnath Mazumder, Maren Pink, Mu-Hyun Baik and Jeffrey M. Zaleski, Chem. Eur. J. 2011, 17, 14539–14551
 
[73] “Room Temperature “Oxidative” Dehydrogenation of Ethane to Ethylene”  Vincent N. Cavaliere, Marco G. Crestani, Balazs Pinter, Maren Pink, Chun–Hsing Chen, Mu-Hyun Baik and Daniel J. Mindiola, J. Am. Chem. Soc. 2011, 133, 10700–10703
 
[72] “Methane Activation and Exchange by Titanium–Carbon Multiple Bonds”  Jaime A. Flores, Dominik Buck, Vincent N. Cavaliere, Marco G. C. Gutiérrez, George Chen, Balazs Pinter, Mu-Hyun Baik, and Daniel J. Mindiola, Chem. Sci. 2011, 2, 1457–1462
 
[71] “Redox Properties of Tanaka’s Water Oxidation Catalyst: Redox Non–Innocent Ligands Dominate the Electronic Structure and Reactivity”  Soumya Ghosh and Mu-Hyun Baik, Inorg. Chem. 2011, 50, 5946–5957
 
[70] “Computationally Designed and Experimentally Confirmed Diastereoselective Rhodium–Catalyzed Pauson–Khand Reaction at Room Temperature”  Mu-Hyun Baik, Shivnath Mazumder, Paolo Ricci, James R. Sawyer, Ye–Geun Song, Huijun Wang and P. Andrew Evans, J. Am. Chem. Soc. 2011, 133, 7621–7623
 
[69] “The E. coli Siderophore Salmochelin Forms an Organosilicon Complex under Physiological pH”  Timo Schmiederer, Marianne Valdebenito, Peter Schmieder, Diane Butz, Eva Mösker, Silke I. Müller, Kathrin Schneider, Yogita Mantri, Mu-Hyun Baik, Klaus Hantke, Roderich D. Süssmuth, Angew. Chem. Int. Ed. 2011, 50, 4230–4233
 
[68] “Improving Usability and Accessibility of Cheminformatics Tools for Chemists Through Cyberinfrastructure and Education”  Rajarshi Guha, Gary D. Wiggins, David J. Wild, Mu-Hyun Baik, Marlon E. Pierce and Geoffrey C. Fox, In. Sil. Bio. 2011, 11, 41-60
 
2010
[67] “Torsionally Responsive C3–Symmetric Azo Dyes: Azo–Hydrazone Tautomerism, Conformational Switching, and Application for Chemical Sensing” Ho Yong Lee, Xinli Song, Hyunsoo Park, Mu-Hyun Baik, and Dongwhan Lee, J. Am. Chem. Soc. 2010, 132, 12133–12144
 
[66] “Synthetic and Mechanistic Studies of Ring–Opening and Denitrogenation of Pyridine and Picolines”  Alison R. Fout, Dominik Buck, Brad C. Bailey, Hongjun Fan, John C. Huffman, Mu-Hyun Baik, and Daniel J. Mindiola, Organometallics 2010, 29, 5409–5422
 
[65] “Intermolecular C–H Bond Activation of Benzene and Pyridines by a Vanadium(III) Alkylidene Including a Stepwise Conversion of Benzene to a Vanadium–Benzyne Complex”  José G. Andino, Uriah J. Kilgore, Andrew Ozarowski, J. Krzystek, Joshua Telser, Maren Pink, Mu-Hyun Baik, and Daniel J. Mindiola, Chem. Sci. 2010, 1, 351–356
 
[64] “Two–Electron Redox Energetics in Ligand–Bridged Dinuclear Molybdenum and Tungsten Complexes” Richard L. Lord, Franklin A. Schultz and Mu-Hyun Baik, Inorg. Chem. 2010, 49, 4611–4619
 
2009
  [63] “Modeling Cisplatin–DNA Interactions”  Yogita Mantri and Mu-Hyun Baik, Encyclopedia of Inorganic Chemistry: Computational Inorganic and Bioinorganic Chemistry, Wiley & Sons, Chichester 2009, 1–16
 
[62] “A Redox Noninnocent Ligand Controls the Life Time of a Reactive Quartet Excited State – A CASSCF Study of [Ni(H)(OH)]+”  Yavuz Dede, Xinhao Zhang, Maria Schlangen, Helmut Schwarz and Mu-Hyun Baik, J. Am. Chem. Soc. 2009, 131, 12634–12642
 
[61] “ESI–MS, DFT, and Synthetic Studies on the H2–Mediated Coupling of Acetylene: Insertion of C=X Bonds into Rhodacyclopentadienes and Brønsted Acid Cocatalyzed Hydrogenolysis of Organorhodium Intermediates”  Vanessa M. Williams, Jong Rock Kong, Byoung Joon Ko, Yogita Mantri, Jennifer S. Brodbelt, Mu-Hyun Baik and Michael J. Krische, J. Am. Chem. Soc. 2009, 131, 16054–16062
 
[60] “Spin Crossover–Coupled Electron Transfer in [M(tacn)2]3+/2+ Complexes (tacn = 1,4,7–triazacyclononane; M = Cr, Mn, Fe, Co, Ni)”  Richard L. Lord Franklin A. Schultz and Mu-Hyun Baik, J. Am. Chem. Soc. 2009, 131, 6189–6197
 
[59] “Inorganic Models for Two–Electron Redox Chemistry in Biological Systems: Ligand–Bridged Molybdenum and Tungsten Dimers”  Franklin A. Schultz, Richard L. Lord, Xiaofan Yang and Mu-Hyun Baik, ACS Symposium Series – Oxford Univ. Press 2009, 1012 (Bioinorganic Chemistry), 151–166
 
[58] “DFT–Studies on the Thermal Activation of Molecular Oxygen by Bare [Ni(H)(OH)]+”  Xinhao Zhang, Maria Schlangen, Yavuz Dede, Mu-Hyun Baik, Helmut Schwarz, Helv. Chim. Acta 2009, 92, 152–164
 
[57] “A Transient V(III) Neopentylidene Complex. Redox Chemistry and Reactivity of the V=CHtBu Functionality”  Uriah J. Kilgore, Caitlin A. Sengelaub, Hongjun Fan, John Tomaszewski, Maren Pink, Jonathan A. Karty, Mu-Hyun Baik and Daniel Mindiola, Organometallics 2009, 28, 843–852
 
2008
[56] “Lewis Acid Stabilized Methylidene and Oxoscandium Complexes”  Jennifer Scott, Hongjun Fan, Benjamin Wicker, Alison Fout, Mu-Hyun Baik, Daniel Mindiola, J. Am. Chem. Soc. 2008, 130, 14438–14439
 
[55] “Is Cyanide a Strong Field Ligand for Hemeprotein/Ferroheme?”  Jianfeng Le, Richard L. Lord, Bruce C. Noll, Mu-Hyun Baik, Charles Schulz and W. Robert Scheidt, Angew. Chem. Int. Ed. 2008, 47, 10144–10146
 
[54] “Dendritic Molecular Switch: Chiral Folding and Helicity Inversion”  Xuan Jiang, Young–Kwan Lim, Bong June Zhang, Elizabeth Opsitnick, Mu-Hyun Baik and Dongwhan Lee, J. Am. Chem. Soc. 2008, 130, 17351–17361
 
[53] “Understanding and Predicting Distorted T– vs. Y–Geometries for Neutral Chromous Complexes Supported by a Sterically Encumbering b–Diketiminate Ligand”  Hongjun Fan, Debashis Adhikari, Anas A. Saleh, Rodney L. Clark, Francisco J. Zuno–Cruz, Gloria Sanchez Cabrera, John C. Huffman, Maren Pink, Daniel J. Mindiola and Mu-Hyun Baik, J. Am. Chem. Soc. 2008, 130, 16812–16822
 
[52] “The Mechanism of Water Oxidation Catalysis Promoted by [tpyRu(IV)=O]2L3+ – A Computational Study”  Xiaofan Yang, Richard L. Lord and Mu-Hyun Baik, J. Am. Chem. Soc. 2008, 130, 16231–16240
 
[51] “Computational Study of the Binding of Cu(II) to Alzheimer’s Amyloid–b Peptide – Do Ab42 and Ab40 Bind Copper in Identical Fashion?” Yogita Mantri, Marco Fioroni and Mu-Hyun Baik, J. Biol. Inorg. Chem. 2008, 13, 1197–1204
 
[50] “Why Does Cyanide Pretend to be a Weak–Field Ligand in [Cr(CN)5]3–?”  Richard L. Lord and Mu-Hyun Baik, Inorg. Chem. 2008, 47, 4413–4420
 
[49] “The Effect of One Valence Electron: Contrasting (PNP)Ni(CO) with (PNP)Ni(NO)”  Benjamin C. Fullmer, Maren Pink, Hongjun Fan, Xiaofan Yang, Mu-Hyun Baik and Kenneth G. Caulton, Inorg. Chem. 2008, 47, 3888–3892
 
[48] “The Mechanism of the Rhodium(I)–Catalyzed [2+2+1] Carbocyclization Reaction of Dienes and CO – Computational Study” William H. Pitcock, Jr. and Mu-Hyun Baik, J. Am. Chem. Soc. 2008, 130, 5821–5830
 
[47] “pi•–pi• Bonding Interactions Generated by Halogen Oxidation of Zirconium(IV) Redox–Active Ligand Complexes”  Nicole A. Kettere, Hongjun Fan, Karen J. Blackmore, Xiaofan Yang, Joseph W. Ziller, Mu-Hyun Baik and Alan F. Heyduk, J. Am. Chem. Soc. 2008, 130, 4364–4374
 
[46] “Rhodium–Catalyzed Pauson–Khand Reaction: Computational and Experimental Evidence for the Diastereoselectivity Being Dependent on the CO–Pressure”  Huijun Wang, James R. Sawyer, P. Andrew Evans and Mu-Hyun Baik, Angew. Chem. Int. Ed. 2008, 119, 342–345
 
2007
[45] “Intermolecular C–H Activation of Hydrocarbon Promoted by Transient Titanium Alkylidynes. Synthesis, Reactivity, Kinetic and Theoretical Studies Addressing the Reactivity of the Ti=C Linkage”  Brad C. Bailey, Hongjun Fan, John C. Huffman, Mu-Hyun Baik and Daniel J. Mindiola, J. Am. Chem. Soc. 2007, 129, 8781–8793
 
[44] “Synthesis, Structure and Properties of Low–Spin Manganese(III)–Poly(pyrazolyl)borate Complexes” Ferdaus Hossain, Matthew A. Rigby, Cole T. Duncan, Paul L. Milligan, Richard L. Lord, Mu-Hyun Baik and Franklin A. Schultz, Inorg. Chem. 2007, 46, 2596–2603
 
[43] “Bifunctional Binding of Cisplatin to DNA: Why Does Cisplatin Form 1,2–Intrastrand Crosslinks with AG, But Not with GA?” Yogita Mantri, Stephen J. Lippard and Mu-Hyun Baik, J. Am. Chem. Soc. 2007, 129, 5023–5030
 
2006
[42] “Evidence for Spontaneous Resolution of Icosahedral Proline”  Sunnie Myung, K. Patrick Lorton, Samuel I. Merenbloom, Marco Fioroni, Stormy L. Koeniger, Mu-Hyun Baik and David E. Clemmer, J. Am. Chem. Soc. 2006, 128, 15988–15989
 
[41] “What Difference One Double Bond Makes: Electronic Structure of Saturated and Unsaturated N–Heterocyclic Carbene Ligands in Grubbs 2nd Generation–Type Catalysts”  Richard L. Lord, Mario Vieweger, Huijun Wang and Mu-Hyun Baik, J. Organometallic Chem. 2006, 691, 5505–5512
 
[40] “Direct Nitric Oxide Detection in Aqueous Solution by Copper(II) Fluorescein Complexes”  Mi Hee Lim, Brian A. Wong, William H. Pitcock, Jr., Deepa Mokshagundam, Mu-Hyun Baik and Stephen J. Lippard, J. Am. Chem. Soc. 2006, 128, 14364–14373
 
[39] “Studies of the Generation and Pericyclic Behavior of Cyclic Pentadienyl Carbanions. Alkylation Reactions As An Efficient Route to Functionalized cis–Bicyclo[3.3.0]octenes” David R. Williams, Jonathan T. Reeves, Partha P. Nag, William H. Pitcock and Mu-Hyun Baik, J. Am. Chem. Soc. 2006, 128, 12339–12348
 
[38] “Chirally Directed Formation of Nanometer Scale Proline Clusters”  Sunnie Myung, Marco Fioroni, Ryan R. Julian, Stormy L. Koeniger, Mu-Hyun Baik and David E. Clemmer, J. Am. Chem. Soc. 2006, 128, 10833–10839
 
[37] “Room Temperature Ring–Opening Metathesis of Pyridines by a Transient Ti=C Linkage”  Brad C. Bailey, Hongjun Fan, John C. Huffman, Mu-Hyun Baik and Daniel J. Mindiola J. Am. Chem. Soc. 2006, 128, 6798–6799
 
[36] “A Co2N2 Diamond Core Resting State of Cobalt(I): An Intermediate in the Activation of Atmospheric Nitrogen”  Alison R. Fout, Falguni Basuli, Hongjun Fan, John C. Huffman, Mu-Hyun Baik and Daniel J. Mindiola, Angew. Chem. Int. Ed. 2006, 45, 3291–3295
 
[35] “Cis,cis–[(bpy)2RuVO]2O4+ Catalyzes Water Oxidation formally via in situ Generation of Radicaloid RuIV–O•” Xiaofan Yang and Mu-Hyun Baik, J. Am. Chem. Soc. 2006, 128, 7476–7485
 
2005
  [34] “Intermolecular C–H Bond Activation Promoted by a Titanium Alkylidyne”  Brad C. Bailey, Hongjun Fan, Erich W. Baum, John C. Huffman, Mu-Hyun Baik and Daniel J. Mindiola, J. Am. Chem. Soc. 2005, 127, 163016–163017
 
[33] “DL–Proline” Sunnie Myung, Maren Pink, Mu-Hyun Baik and David E. Clemmer, Acta Cryst. C 2005, C61, 506–508
 
[32] “alpha,beta–(C–C–C) Agostic Bonds in Transition Metal Based Olefin Metathesis Catalyses” Cherumuttathu H. Suresh and Mu-Hyun Baik, Dalton Trans. 2005, 2982–2984
 
[31] “A Facile Approach to a d4 Ru–nitride Moiety”  Amy Walstrom, Maren Pink, Xiaofan Yang, John Tomaszewski, Mu-Hyun Baik and Kenneth G. Caulton, J. Am. Chem. Soc. 2005, 127, 5330–5331
 
[30] “Diasteroselective Intermolecular Rhodium–Catalyzed [4+2+2] Carbocyclization Reactions: Computational and Experimental Evidence for the Intermediacy of a New Metallocycle Intermediate”  Mu-Hyun Baik, Erich W. Baum, Matthew C. Burland and P. Andrew Evans, J. Am. Chem. Soc. 2005, 127, 1602–1603
 
[29] “A Unique Approach to Metal–Induced Bergman Cyclization: Long Range Enediyne Activation by Ligand–to–Metal Charge Transfer”  Sibaprasad Bhattacharyya, Maren Pink, Mu-Hyun Baik, Jeffrey M. Zaleski, Angew. Chem. Int. Ed. 2005, 44, 592–595
 
[28] “Ligand–assisted Spin Delocalization in Dicopper(I,II) Cores: Use of Bulky Amidnate Ligands to Access Novel Tetra– and Dicopper Clusters”  Xuan Jiang, John C. Bollinger, Mu-Hyun Baik and Dongwhan Lee, Chem. Comm. 2005, 1043–1045
 
2004
[27] “Electronic Structure of the Water–Oxidation Catalyst [(bpy)2(OHx)RuORu(OHy)(bpy)2]z+: Weak Coupling between the Metal Centers Is Preferred over Strong Coupling”  Xiaofan Yang and Mu-Hyun Baik, J. Am. Chem. Soc. 2004, 126, 13222–13223
 
[26] “Terminal Acetylenes React to Increase Unsaturation in [(tBu2PCH2SiMe2)2N]Re(H)4” Oleg V, Ozerov, Lori A. Watson, Maren Pink, Mu-Hyun Baik and Kenneth G. Caulton, Organometallics 2004, 23, 4934–4943
 
[25] “Theoretical Investigation of the Metal–Metal Interaction in Dimolybdenum Complexes with Bridging Hydride and Methyl Ligands” Mu-Hyun Baik, Richard A. Friesner and Gerard Parkin, Polyhedron 2004, 23 (Festschrift in honor of Malcolm Green), 2879–2900
 
[24] “Proton as the Simplest of All Catalysts for [2+2] Cycloadditions: DFT Study of Acid–Catalyzed Imine Metathesis”  Matthew C. Burland, Tara Y. Mayer and Mu-Hyun Baik, J. Org. Chem. 2004, 69, 6173–6184
 
[23] “Terminal Vanadium–Neopentylidyne Complexes and Intramolecular Wittig Reactions to Generate Azametalacyclohexatrienes”  Falguni Basuli, Brad C. Bailey, Douglas Brown, John Tomaszewski, John Huffman, Mu-Hyun Baik and Daniel J. Mindiola, J. Am. Chem. Soc. 2004, 126, 10506–10507
 
[22] “Hydrogen Transfer Between Ligands: A Density Functional Study of the rearrangement of M(η6–C7H8)2 into M(η7–C7H7)(η5–C7H9) [M = Mo, Mo+, Zr]”  Benjamin J. Herbert, Mu-Hyun Baik and Jennifer C. Green, Organometallics 2004, 23, 2658–2669
 
[21] “Terminal and Four–Coordinate Vanadium(IV) Phosphinidene Complexes. A Pseudo Jahn–Teller Effect of Second Order Stabilizing the V–P Multiple Bond”  Falguni Basuli, Brad C. Bailey, John Huffman, Mu-Hyun Baik and Daniel J. Mindiola, J. Am. Chem. Soc. 2004, 126, 1924–1925
 
2003
[20] “cis–{Pt(NH3)2(L)}2+/+ (L = Cl, H2O, NH3) Binding to Purines and CO: Does pi–backdonation Play a Role?” Mu-Hyun Baik, Richard A. Friesner and Stephen J. Lippard, Inorg. Chem. 2003, 42, 8615–8617
 
Postdoctoral and Graduate Work
 
[19] “Dioxygen Activation in Methane Monooxygenase: A Theoretical Study”  Benjamin F. Gherman, Mu-Hyun Baik, Stephen J. Lippard and Richard A. Friesner, J. Am. Chem. Soc. 2004, 126, 2978–2990
 
[18] “Theoretical Study of Cisplatin Binding to Purine Bases: Why Does Cisplatin Prefer Guanine Over Adenine as Substrate?”  Mu-Hyun Baik, Richard A. Friesner and Stephen J. Lippard, J. Am. Chem. Soc. 2003, 125, 14082–14092
 
[17] “Kinetics and Thermodynamics of H• Transfer From (η5–C5R5)Cr(CO)3H to Methyl Methacrylate and Styrene”  Lihao Tang, Elizabeth T. Papish, Graham P. Abramo, Jack R. Norton, Mu-Hyun Baik, Richard A. Friesner and Anthony Rappé, J. Am. Chem. Soc. 2003, 125, 10093–10102
 
[16] “Peripheral Heme Substituents control the Hydrogen–Atom Abstraction Chemistry in Cytochromes P450” Victor Guallar, Mu-Hyun Baik, Stephen J. Lippard and Richard A. Friesner, Proc. Natl. Acad. Sci. USA 2003, 100, 6998–7002
 
[15] “Mechanistic Studies on the Hydroxylation of Methane by Methane Monooxygenase”  Mu-Hyun Baik, Martin Newcomb, Richard A. Friesner and Stephen J. Lippard, Chem. Rev. 2003, 103, 2385–2419
 
[14] “How Iron–Containing Proteins Control Dioxygen Chemistry: A Detailed Atomic Level Description via Accurate Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics Calculations” Richard A. Friesner, Mu-Hyun Baik, Victor Guallar, Benjamin F. Gherman, Maria Wirstam, Robert B. Murphy and Stephen J. Lippard, Coord. Chem. Rev. 2003, 238–239, 267–290
 
[13] “Hydroxylation of Methane by Non–Heme Diiron Enzymes: Molecular Orbital Analysis of the C–H Bond Activation by Reactive Intermediate Q”  Mu-Hyun Baik, Benjamin F. Gherman, Stephen J. Lippard and Richard A. Friesner, J. Am. Chem. Soc. 2002, 124, 14608–14615
 
[12] “A Non–Classical Hydrogen Bond in the Molybdenum Arene Complex [h6–C6H5C6H3(Ph)OH]Mo(PMe3)3: Evidence that Hydrogen Bonding Facilitates Oxidative Addition of the O–H Bond”  Tony Hascall, Mu-Hyun Baik, Brian M. Bridgewater, Jun Ho Shin, David G. Churchill, Richard A. Friesner and Gerard F. Parkin, Chem. Comm. 2002, 2644–2645
 
[11] “Ab Initio Quantum Calculation of the Electron Transfer Matrix Elements for the Self–Exchange Redox Couples M(Cp)20/+ (M=Fe, Co; Cp=C5H5)”  Mu-Hyun Baik, Joseph B. Crystal and Richard A. Friesner, Inorg. Chem. 2002, 41, 5926–5927
 
[10] “Computing Redox–Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents”  Mu-Hyun Baik and Richard A. Friesner, J. Phys. Chem. A 2002, 106, 7407–7412
 
[9] “Theoretical Study on the Stability of N–Glycosyl Bonds: Why does N7–Platination not Promote Depurination?”  Mu-Hyun Baik, Richard A. Friesner and Stephen J. Lippard, J. Am. Chem. Soc. 2002, 124, 4495–4503
 
[8] “Theoretical Studies of Diiron(II) Complexes That Model Features of the Dioxygen–Activating Centers in Non–Heme Diiron Enzymes” Mu-Hyun Baik, Dongwhan Lee, Richard A. Friesner, and Stephen J. Lippard, Isr. J. Chem. 2001, 41, 173–186
 
[7] “An Experimental and Computational Analysis of the of Formation of the Terminal Nitrido Complex (η3–Cp*)2Mo(N)(N3) by Elimination of N2 from Cp*2Mo(N3)2 : The Barrier to Elimination is Strongly Influenced by the exo versus endo Configuration of the Azide Ligand” Jun Ho Shin, Brian M. Bridgewater, David G. Churchill, Mu-Hyun Baik, Richard A. Friesner and Gerard F. Parkin, J. Am. Chem. Soc. 2001, 123, 10111–10112
 
[6] “Evidence for Through–Space Electron Transfer in the Distance Dependence of Normal and Inverted Electron Transfer in Oligoproline Arrays”  Scafford A. Serron, W. Stephen Aldridge III, Cavan N. Fleming, Ryan M. Danell, Mu-Hyun Baik, Milan Sykora, Dana M. Dattelbaum and Thomas J. Meyer J. Am. Chem. Soc. 2004, 126, 14506–14514
 
[5] “Density Functional Theory Study of Redox Pairs. 2. Influence of Solvation and Ion Pair Formation on the Redox Behavior of Cyclooctatetraene and Nitrobenzene”  Mu-Hyun Baik, Cynthia K. Schauer, Tom Ziegler, J. Am. Chem. Soc. 2002, 124, 11167–11181
 
[4] “Synthesis, Structure and Electronic Properties of Monomeric and Dimeric Trispyrazolylborate Platinum(II) Hydride Complexes”  Stefan Reinartz, Mu-Hyun Baik, Peter S. White, Maurice Brookhart and Joseph L. Templeton, Inorg. Chem. 2001, 40, 4726–4732
 
[3] “Using Density Functional Theory To Design DNA Base Analogues with Low Oxidation Potentials” Mu-Hyun Baik, Joel S. Silverman, Ivana V. Yang, Patricia A. Ropp, Weitao Yang and H. Holden Thorp, J. Phys. Chem. B 2001, 105, 6437–6444
 
[2]  "Density Functional Theory Study of Redox Pairs. 1. Dinuclear Iron Complexes That Undergo Multielectron Redox Reactions Accompanied by Reversible Structural Change"  Mu-Hyun Baik, Tom Ziegler and Cynthia K. Schauer, J. Am. Chem. Soc. 2000, 122, 9143–9154
 
[1] "The Relationship Between Surface Derivatization and the Physical Properties of Bisarylphosphinidene–triironnonacarbonyl Clusters" Joanna L. Perkinson, Mu-Hyun Baik, Geoffrey E.Trullinger, Cynthia K. Schauer and Peter S. White,  Inorg. Chim. Acta (Festschrift in honor of Du Shriver) 1999, 294, 140–152