Baik Laboratory
Computational Molecular Modeling
          Welcome to the research group of Professor Mu-Hyun (Mookie) Baik.  We are a Computational Molecular Modeling group in the Chemistry Department of KAIST - Korea Advanced Institute of Science and Technology. We develop realistic computer models of complex chemical reactions, focusing on organometallic catalysis. While we are far from being a synthetic group, we also carry out experiments in our group to calibrate our computer simulations, confirm our predictions or disprove our conceptual hypotheses.  ​​

          We are part of the Institute for Basic Science ( IBS ) - Center for Catalytic Hydrocarbon Functionalizations and work in a highly integrated team with the reseach groups of the Professors Sukbok Chang , Sungwoo Hong , Sunkyu Han , Yunho Lee , David Churchill , Kiyoung Park  and Sang Woo Han .

          Using computer models and traditional mechanistic reasoning, we are interested in designing new catalysts that enable new chemical transformations and technologies that were thought impossible.  The fully integrated approach to research and education within the IBS, where there are no borders between groups in the traditional sense, creates a unique working and learning environment.

          Interested in getting involved?  We are constantly looking to add new group members at all levels - undergraduate, graduate, postdoctoral, staff-research positions are available. Join us
Our Research
Transition metals are fascinating because they can change their chemical behavior more dramatically than main group elements. Depending on oxidation state, coordination number and geometry, complexes of the same metal can behave completely differently from each other.  Understanding how and why these differences emerge is one of our main interests. 
To rationally design new catalysts it is absolutely necessary to fully understand the molecular mechanism of action.  Traditional approaches of mechanism discovery are laborious and often give only very vague ideas of how a reaction works. By combining quantum chemical modeling with experiments, we can construct a much more crisp and precise mechanism.
Catalyst Design
The ultimate goal of our research is to predict new reactions, new catalysts that will either improve a known reaction or allow entirely new reactions to be carried out. Computational chemistry has traditionally been used mostly to rationalize and understand known reactions. We wish to take a step further by using computations to more efficiently and effectively design new reactions.
Latest Results & News
  1. Controlling Regiochemistry in [2+2+2] Carbocyclization
    Aug/25/2015: Doug's paper on the regioselective Rh-catalyzed [2+2+2] carbocyclization is published in Chem. Sci. - Congratulations, Doug!
  2. Glassy Carbon Electrode Paper Published
    Oct/18/2015: Meghan's paper on the unreliable, erratic behavior of glassy carbon electrodes for irreversible, non-Nernstian reductions is published online in Polyhedron-Festschrift for Malcolm Chisholm. Congrats, Meghan!
  3. Move to KAIST Initiated
    Aug/18/2015: First official day at work! The first phase of the move of the Baik Group to KAIST has now officially begun. Hopefully, the move will be completed over the next few months smoothly.
  4. Chemical Shift Paper Now Published
    Nov/28/2015: Balazs's paper on understanding the strange chemical shift of Cyclo-P3 complexes came out as an ASAP article in J. Am. Chem. Soc. - Congrats, Balazs. That is great.
  5. Mookie's Appointment Now Official
    Sep/26/2015: Mookie has now been officially appointed as the Associate Director of the IBS-Center for Catalytic Hydrocarbon Functionalization.
  6. First Chang-Baik Paper Now Published
    Oct/15/2015: First Chang-Baik paper describing the switch of selectivity in the C−H alkenylation and hydroarylation catalyzed by iridium is now published at J. Am. Chem. Soc. - the first of many more to follow!
  7. Bi-mediated Anomerization Paper Submitted
    Nov/06/2015: Daniel submits the Bi-mediated Anomerization paper to JACS. Congrats, Daniel - that was a lot of hard work!
  8. Doug becomes Dr. Crandell
    12/01/2015: Doug has successfully defended his thesis. Congratulations, Dr. Crandell!
  9. Daniel's Amino Acid Paper Released
    3/3/2016: Our collaborative work with the Reilly group on fragmentation patterns of aromatic immonium ions was released on the Web today. Congrats, Daniel!
  10. New Postdoc Arrives
    Feb/05/2016: Samat, our new postdoc, arrived in Daejeon today. He comes to us after completing his first postdoc appointment with Chris Cramer at Univ. of Minnesota. Welcome to the group, Samat!
  11. Seoung Tae Arrives
    Feb/11/2016: Seung Tae arrives in Daejeon to start his PhD studies. Welcome to the group, Seung Tae!
  12. Ji Young joins the team
    Feb/12/2016: Dr. Ji Young Park, who completed her PhD with Prof. Yoon Sup Lee in our department decided to join our group.
  13. Our Administrative Assistant Arrives
    Feb/17/2016: Ms. Yunmi Baek, our dedicated administrative assistant, arrived today. She will help us with all administrative tasks!
  14. Science Paper Now Published
    Mar/25/2016: Seihwan's paper on the Catalytic Borylation of Methane came out today in Science! Congratulations, Seihwan!
  15. Review on Oxidative Addition Submitted
    Mar/01/2016: Yoonsu, Seihwan and Dahye submitted their review on the oxidative addition reactions that the Baik group has been working on for a while to the Acc. Chem. Res. - Congratulations you three!
  16. Meghan is Dr. McCormick now.
    03/08/2016: Meghan has successfully completed her PhD defense. Congratulations Dr. McCormick!
  17. Acc. Chem. Res. Paper published
    May/18/2016: Our paper on the fundamentals of oxidative carbocyclization came out as ASAP article today. Yay!
  18. Daniel becomes Dr. Ashley
    05/09/2016: Daniel has successfully defended his thesis and has been granted his Ph.D. - well done, Dr. Ashley!
  19. Mark receives his PhD degree
    05/10/2016: Mark has successfully defended his thesis and is now the last Indiana-based Baik-group member to finish. Congrats!
  20. Daniel's Mn=O paper published
    Sep/28/2016: Daniel's M=O paper came out today at ACS Catalysis. Congrats, Daniel!
  21. Yoonsu & Joon's paper published
    Oct/14/2016: Yoonsu & Joon's paper on Ir/Rh catalyzed C-N coupling was published today. Congrats, Yoonsu & Joon!
  22. Samat to become Prof. Tussupbayev
    Dec/04/2016: Samat has accepted a position as an Assistant Professor at the al-Farabi Kazakh National University and will leave the group end of the year to return home. Congrats, Samat!
  23. Doug's paper on NOx reduction published
    Dec/08/2016: Doug's paper on the selective reduction of NOx to process car exhausts came out today. Yay!
  24. Borylation Paper published!
    Jan/17/2016: Our paper in collaboration with Prof. Seung Hwan Cho on metal-free borylation has published in JACS today. Congrats, Seung-yeol, Seoung-Tae and Samat!
  25. Co(IV)-Oxo paper published
    Mar/24/2017: Our paper on the ever so elusive Co(IV)-Oxo in collaboration with the Wonwoo Nam group was published today in Nature Communications. Congrats Samat, Seoung-Tae and Yavuz!
  26. Titanium Methylidene Paper published
    Mar/01/2017: Our paper on the titanium methylidene in collaboration with the Mindiola group is now out. Chem Comm decided to give us the next cover. Congrats, Seihwan!
  27. Mn-based Hydrosilylation paper published
    Mar/28/2017: Our paper on the Mn-based hydrosilylation reaction in collaboration with Prof. Ryan Trovitch came out in J. Am. Chem. Soc. today - Congrats, Mannkyu!
  28. Catalytic Dehydrogenation paper published
    Jun/27/2017: Our paper on the catalytic dehydrogenation of alkanes in collaboration with the Mindiola group was released in Nature Chemistry today - Congrats, Manoj!
  29. Mn-catalyzed Water Oxidation paper published
    Apr/04/2017: Our paper on the catalytic oxidation of water in collaboration with Prof. Jeremy Smith came out today as an ASAP article in Inorg. Chem. - Congrats, Doug!
  30. Color-Tunable Fluorophores paper published
    Apr/08/2017: Our paper on designing highly color-tunable fluorophores in collaboration with Prof. Eunjeong Yoo came out today as an ASAP article in J. Org. Chem. - Congrats, Hong Ki!
  31. Blue-Emitting Ir(III)-Complex paper published
    May/18/2017: Doug's paper on blue-emitting Ir(III)-complexes in collaboration with Prof. Sang Ook Kang came out in J. Mat. Chem. - Congrats Doug!