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 , Hye Ryung Byon 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. 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!
  2. 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!
  3. 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!
  4. 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!
  5. 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!
  6. 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!
  7. 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!
  8. Quinoline Ring-Opening paper published
    Aug/16/2017: Our paper on room temp. ring-opening of quinoline came out in J. Am. Chem. Soc. - Congrats Seung-yeol & Seongyeon!
  9. Pd/Rh-Regiodivergence paper published
    Sep/20/2017: Hoimin's paper on the regiodivergent conjugate addition came out in Adv. Syn. Cat. - Congrats Hoimin!
  10. Ir-Catalyzed Direct Arylation paper published
    Dec/11/2017: Yoonsu's paper on Ir-catalyzed arylation came out in Nat. Chem. - Congrats Yoonsu!
  11. Diyne Cyclopolymerization paper published
    Jan/05/2018: Our paper in collaboration with Prof. Choi has been published in JACS. Congrats, Hoimin, Mannkyu and Seongyeon!
  12. Regiodivergent C–H Alkenylation paper published
    Dec/13/2018: Our paper in collaboration with Prof. Joo has been published in Angew. Chem. Int. Ed. Congrats, Ho and Abul!
  13. Stereoselective construction of oxaspirocycles Paper published
    Nov/27/2017: Our paper on oxaspirocycles in collaboration with the Hong group is now out. Congrats, Seoung-Tae!
  14. Zirconium Methylidene paper published
    Jan/16/2018: Our paper in collaboration with Prof. Mindiola has been published in Angew. Chem. Int. Ed. Congrats, Manoj!
  15. Cobalt Redox Flow Batteries paper published
    Jan/31/2018: Our paper in collaboration with Prof. Byon has been published in Adv. Energy. Mater. Congrats, Ji Young!
  16. Olefination of Methane paper published
    Feb/13/2018: Our paper in collaboration with Prof. Mindiola has been published in Chem. Sci. Congrats, Joonghee and Bohyun!
  17. Formation of γ-lactams paper published
    Mar/02/2018: Our paper in collaboration with Prof. Chang has been published in Science Congrats, Yoonsu!
  18. Mookie received the Humboldt-Bessel Prize
    Mar/29/2018: Mookie received the Friedrich Bessel Prize awarded by the Alexander von Humboldt Foundation to internationally renowned scientists. The prize will be presented to him later this year by the German President Frank-Walter Steinmeier in Berlin. Congrats, Mookie!