Research in the Sugimoto Group
We are enjoying our intellectual products of theoretical/computational methods in chemistryto play with the Nature. We have many tools... Why not playing with them ?New discoveries arethere (after intellectual excitement and frustrations) !!
Research Projects
Our present focuses are on the followings:
[1] Fluorescent Probes for In-Vivo Imaging
Fluorescent molecular probe is now one of the indispensable tools for biochemical analysis forimaging. We are carrying out extensive electronic structure calculations to reveal opticalproperties of molecules.
[2] Graphitic (Sheet-like) Carbon Nitrides (g-CN) for Energy Conversion
g-CN is old but now one of the exciting materials: the reacent experiments have shown that ithas amazing potential as a catalyst for water splitting. It is also tru for other unique organicreactions such as the Friedel-Crafts reaction. It has also recently reported that g-CN is asemiconductor and photoconductive. Our group is trying to reveal hidden characteristics andpotentials of g-CN for material engineering by using electronic structure calculations. We aredoing computer experiments for molecular design by atom-doping.
[3] Molecular Sorption for Energy Storage and Chemical Separation
Porous materials are practically very useful for catalysis and separation sciences. Anotheruse of recent attention would be for molecular storage. One plausible application is for hydrogenstorage. The essential physics in molecular storage is sorption of gas molocules where balanceof host-guest interactions play an important role. We are now carrying out Monte Carlosimulation (one of the Statistical-Mechanics methods) to investigate sorption behavior in somemodel compounds.
[4] Molecular Informatics for Designing Chemical Reaction and Functions
We are sudying electronic parameters related to electron transfer phonema and electronicexcitations for molecular design and analysis on spectroscopic data. A variety of lectronic-structure methods are applied for evaluation.
[5] Other projects (in the past)
- Materials design for OLED
- Ortganometallic reations
- Metal impurities in semiconductors
- Ion exchange
- Electronic properties of coordination compounds
Our Policies in Scientific Research
We are working for the society, not for our personal profit. Our wish is to contribute tohappiness and wealth of the society. It can be practical, economic, and/or academic. Thefollowings are our policies in science research. We wish our tiny efforts would be fruitful atpresent and/or in future.
[1]For Sustainable Development:
Sustainable growth of our society is our common mission. Each scientist is required tocontribute to enrich our life and wisdom. Our research topics should be related to our real life insome aspects.
[2]Three Important Fields of Research
What is fascinating in Science ? When do you feel strong interests threre ? In addition to theintelectual interest, science directly connected to our real life attracts our attention: they arecategolized to the fields of Food, Energy, Safety, and Health. We always keep our mind to focuson one of these topics in our Science.
[3]Molecluar Engineering as the Cutting-Edge Science
There are no simple systems and pure materials in our real world. Useful sysmtems, includinginternet, auromobiles, etc., consist of many components and are highly organized in structureand function. Engineering such complex chemical system is one of the most challenging topicsin modern chemistry.
[4]Application motivates the progress
We can be aware of next challenges when we apply our state-of-the-art concepts:unsatisfaction motivates our progress. The real Nature is so tough that our tiny tools are toopoor to use. Thus challenges to complex phenomena will provide good opportunities fordeveloping new theories and computational methods. Thefore studies on non-ideal systems arereal challenges in theoretical/computational chemists.
Why Theories ? Why Computations ?
[1]Theory is necessary:
Experiment is the way of discovering the Nature. It is our truth and is indispensable. Ourintellectual activity is motivated by observing phenomena, but it is not limited to this primitivelevel. A systematic study will help us discover a unique rule, which will be taken advantage of forefficient future progress. The rule is a generalized concept which is alternatively called Theory.One form of the generalization is a mathematical representation which makes quantitativeprediction possible through computations. Theoretical Chemistry plays two important roles: (1)Discoverty of a underlying theory in observed chemical phenomena, (2) apply theoreticalmethods for analyzing and predicting chemistries.
[2]Computational apporach promotes new progress:
The fundamental role of computation is to privode numbers. Chemical phenomena are to beobserved, and materials are to be synthesized. Such information can be quantified by numbers.Methods in Computational Chemistry makes it possible to quantitatively evaluate chemicalphenomena. Such quantified information is easy to analyze, and is very useful to find underlyingtheories in chemistry.
[3]We can"think different":
Having dual vision is an ideal strategy of approaching to the Truth. Experiment is one way,andTheory/Computation is another.
[4]It's FUN !!:
We can simulate the Nature (to some extent), and can discover the truth by computers (if weare talented). It is an exciting experience and stimulates our imagination.