“If you like both chemistry and computer science, then go for computational chemistry”

Director BAIK had a great interest in metal, which performs an essential role for the natural environment as well as for humans. His curiosity about metal grew with the discovery of important functions and increasing complexity of reactions.. For example, red blood cells (RBCs) are a human's principal means of delivering oxygen (O2) to the body tissues and this process requires hemoglobin in RBCs to tightly hold oxygen molecules together. The protein in hemoglobin contains iron (Fe) and affects oxygen binding. His interest naturally proceeded from metal to chemistry.

Director BAIK moved to Germany with his parents at the age of 10 and completed college there. He was majoring in chemistry at Heinrich-Heine Universitat in Dusseldorf when he happened to see a poster and decided to leave for America. He applied for the Pre-doctoral Scholar program supported by the German Academic Exchange Service (DAAD) to do his doctoral studies at the University of North Carolina Chapel Hill.

“Upon arriving at Chapel Hill, I visited Professor Robert Parr, the author of one of my favorite chemistry books. It was only after I had spoken with him a good while that Professor Robert said he though himself more as a physicist than a chemist. My oops moment elapsed before he recommended professors of chemistry at Chapel Hill. He added the comment, ‘Be a researcher well versed in chemical reactions if you are to major in theoretical chemistry’. Difficulty in communications between theoretical and computational chemists remained the same at that time. Following his advice, I was again in search of an academic adviser who demonstrated proficiency both in theory and experiments. Probably in hindsight, this meeting with Professor Robert paved the way for my entering into the world of computational chemistry.”

Professor Cynthia Schauer was the next mentor to Professor BAIK. She was a young professor full of enthusiasm and motivation and she placed her emphasis on the importance of theory and experimenting. Only a select few took part in experiments, and teachings in small groups led to lively debate. Professor BAIK had a great interest in computers, so he started to learn programming. Exploring the environment in which only chemistry and computer were of interest, BAIK was able to nurture his strengths both in theory and experiments during a doctoral course under the academic supervision of Professor Schauer. Along the way, the professor put forward an interesting proposal of learning computational chemistry in view of his love for chemistry and computer, calling him tenderly by the nickname of 'Mooki'. BAIK had hands-on experience in laboratories by taking part in experiments and by observing experiments conducted by colleagues, it helped him learn about chemical reactions. So he has outstanding expertise because his learning of theoretical chemistry is based on the thorough understanding of chemical chemical reactions observed from actual experiments. Just like bilinguals speaking different languages fluently, computational chemists show a complete understanding of both theory and experiments.

“For a start, the languages researchers of theoretical and experimental chemistry speak are so different that a reaction called "A" at theoretical chemistry is communicated as "B" at experimental chemistry. This is when computational chemistry comes in to bridge these two. Computational chemistry needs the ability to understand both disciplines and I am entitled to do so because I simultaneously studied theoretical chemistry while I spent time with colleagues at laboratories.”

Computational Chemistry, the Discipline Characterized by Synergy and Convergence

Thanks to its potential for enormous synergy in the chemical field, computational chemistry is applied to numerous joint research projects. BAIK’s paper published in the March issue of Science is titled ’Catalytic Borylation of Methane’ and also the product of joint research with American staffs. Among research colleagues, Professor Daniel J. Mindiola is especially close to BAIK, akin to a brotherly figure. BAIK developed the idea shared with Mindiola whose research field is pure experiment, and their collaboration has led to such successful research result after his returning to Korea.

The paper is very meaningful in many ways. Methane gas is quite common around us. Despite its growing amount every year, its inertness in creating chemical reaction has been a long-standing problem. Methane is comprised of a carbon atom bonded to four hydrogen atoms; the carbon-hydrogen bonds are so strong that the chemists have long been struggling to find out how to break the bond, making it conducive to chemical reactions. BAIK’s catalytic borylation of methane using iridium is the proof that chemical decomposition of methane gas is possible.

“Although computational chemistry used to be confined to observation and explanation of chemical reactions, recently, its usage has been pushed into more active areas such as discovery and prediction of new chemical reactions. As for methane decomposition, Professor Mindiola and I sought to find a solution by looking at the same question from different angles. If I devise a very sophisticated computer model of quantum mechanics for prediction and analysis of catalysts which are likely to cause efficient reaction to methane gas, Professor Mindiola experiments with predicted values.”

▲ Methane gas, a compound of hydrogen and carbon is produced in a tremendous amount. But, little has been explored for the practical purpose for its strong molecular bond, giving chemists a major headache. Baik's research has demonstrated the possibility of using methane gas as a versatile chemical building block with which to make more complex molecules, even to the extent of replacing petroleum.

Associate Director BAIK and Professor Mindiola have become very close after more than ten years of undertaking research together. They mostly spent time together as best friends exchanging ideas about chemistry. For the purpose of quenching the thirst for chemistry and sharing research idea, they spend their annual vacation together. They are still in constant contact and exchange email at least once a day. Recently, the duo is planning a new project.

“Now, bacteria are attracting our attention because of their decomposition of methane gas. During methane gas decomposition, only oxygen and iron are used. Understanding this process may provide a clue to biomass regarding its creation and chemical reactions. Like our result study in Science, another impressive research performance is expected from the synergy utilizing computational chemistry.”

In addition to complex reaction mechanisms of organometallic catalysts including synthesis, BAIK’s research on artificial photosynthesis has drawn attention from the chemistry field worldwide. In particular, he established catalytic mechanism of realizing artificial photosynthesis mainly on the basis of reduction and oxidation of carbon dioxide. In recognition of these achievements, he was selected as Alfred P. Sloan Fellow, and the winner of Kavli Fellow Award.

In Consideration of IBS's High Passion for Research, We Can Expect Bright Prospects for Chemistry

As computational chemistry is the discipline characterized by synergy and convergence, BAIK put great emphasis on teamwork. In order for Korea to compete with other chemical powers such as America, all researchers are required to have the cardinal virtue of teamwork. As the global competition gets fiercer day by day, great discoveries in chemistry cannot be expected any more by individual research lacking teamwork.

“Teamwork in chemical research serves as the energy enabling the work which cannot be done alone to be achieved. IBS has established an environment conducive to creating synergy among several researchers in that sense. The really great thing is that experts from various fields get together to solve a so-called big problem. Just the fact of belonging to IBS provides a strong motivation.”

BAIK joined IBS with only a fledgling idea, but support from colleagues and the favorable research environment of IBS has encouraged and inspired him to become deeply immersed in research. With these factors combined, BAIK’s study paid off with valuable results. He plans to concentrate on nurturing young students at IBS who are full of passion for research so that a pool of competitive scientists can be secured to bring a promising future to the Korean chemical community. He advises graduate students to develop independent thinking skills through the fundamental question of ‘why’.

"America's strength in chemistry can be attributed to a culture of vigorous debate. Most researchers already have basic skills for acquiring knowledge. However, obtaining the ability to solve problems requires another endeavor of engaging in a lively debate. Some questions do not demand specific answers; and the solutions for such questions can be gained by trying every possible means. In the process, we need to continue asking ‘why’. I would like to conduct research together with young chemists letting them to pursue their creative ideas and curiosity in their research."

Baik says every day is a happy day for him even though his days are packed with all sorts of research projects. The reason is that along with the growing importance of computational chemistry, he has been inundated with requests for joint study. He has a strong interest in numerous research subjects within the IBS Center for Catalytic Hydrocarbon Functionalizations and he is putting his heart and soul into research. Since Associate Director BAIK joined the Center, it has seen a remarkable outpouring of ideas and active research. He said, “Within our Center, computational and general chemists are really getting along well, shooting sparks of research chemistry.” He expects computational chemistry to keep up the good work of bringing positive changes to the chemistry field in the future.

“I think that Korea's chemical field has made tremendous progress over the past 10 years to an extent that now, Korea ranks with the United States in terms of chemical competitiveness. The working environment is quite satisfactory, and above all, the universities and research institutions of Korea are putting in a lot of effort. I think computational chemistry leads a new era of chemistry. My sincere wish is to take on the role of creating synergy in the chemical field by the discovery of fast and rational reaction processes for developing a new catalyst material.”

▲ Baik is carrying out active joint research utilizing the strengths of computational chemistry. He plans to continue engaging in research for the greatest synergies between research projects.