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Molecular Science Research Area

Department of Theoretical and Computational Molecular Science
Behaviors of molecules and molecular assemblies are governed by the fundamental laws of physics, i.e., quantum mechanics and statistical mechanics. In the area of theoretical and computational molecular science, new theories and concepts are constructed on the basis of these fundamentals in physics. Large-scale calculations are carried out utilizing high-performance computers to achieve truly microscopic descriptions of various phenomena appearing in the real world and to predict the novel properties and functionalities of materials. In addition, IMS has been contributing to national projects on development and application of next-generation supercomputers, as a core center to elucidate the microscopic mechanisms of self-organization and functionalities in bio-molecules and nano-scale assemblies.


Department of Photo-Molecular Science
Behaviors of molecules and molecLight is one of the most valuable tools for detailed experimental examination of the characters of molecules and molecular assemblies. No field―from material science to bioscience―can proceed without utilizing light. In the area of photo-molecular science, highly active investigations are performed to develop light sources with unsurpassed performance such as the synchrotron radiation facility, which generates intense light in a wide frequency region from X-ray to terahertz, and microchip lasers, which are quite compact but still have surprisingly high output. These light sources are utilized for studies on the properties, functionalities, and reactivities of materials. This research area establishes the foundation for a wide range of fields in science through cutting-edge research on photo-molecular science, including the real-time probing of ultrafast structural changes of molecules, direct optical microscopic imaging of nanometer-scale assemblies, and precise quantum control of molecular motion and reactions.


Department of Materials Molecular Science
For synthesizing valuable compounds without undesirable by-products and creating new materials with novel functionalities, it is necessary to take precise control of molecules and molecular assemblies. In the area of material molecular science, active researches are in progress to develop synthetic technologies for various chemical compounds with atomic-scale precision and to construct methods for well-designed molecular assemblies. These researches are expected to lead to findings of heretofore undiscovered chemical and physical phenomena at the nanometer scale and contribute to other fields in science and technology such as information, communication, and energy-conversion processes.


Department of Life and Coordination-Complex Molecular Science
Various biological functionalities in living bodies are closely correlated to the behavior of molecules. In the area of life and coordination-complex molecular science, various advanced methods of research have been developed in the field of molecular science, e.g., state-of-the-art thermometric and spectroscopic measurements including nuclear magnetic resonance (NMR). These methods are extensively applied in conjunction with molecular biologic technologies such as genetic modification to studies on the structure and functionalities of proteins, which play an important role in living bodies. Active research is also underway on the development of efficient light-energy conversion to chemical energy and innovative organic synthesis free from unwanted byproducts.


Research Center of Integrative Molecular Systems
Motivated researchers at the Research Center of Integrative Molecular Systems (CIMoS) have come together to tackle the theme: "How do the characteristics of individual molecules lead to the expression of remarkable function and/or reactivity upon their assembly into molecular systems?" One course of action is to learn about the bio-molecular systems functioning over multiple layers of hierarchies. It is important to clarify the mechanism by which the sharing and control of information between the different spatiotemporal-hierarchies occurs, and to create novel molecular systems on the basis of the findings. The creation of such a flexible-but-robust molecular system with excellent functionality has the potential for improving efficiencies of material transformations and energy conversions to an ideal stage, thus, becoming a source of innovative technologies.


Center for Mesoscopic Sciences
In the past decades, leading-edge methods of molecular measurements under idealized conditions have shown great success in revealing the detailed molecular structures, functions, and dynamics. However, in such methods, molecular systems are sometimes exposed with substantial energy that may make the molecular states and dynamics seriously different from those in nature. Innovative methods to reveal characteristics of molecular systems without serious disturbance (i.e., ultra-sensitive, noninvasive, ultra-broadband, or multidimensional measurement techniques), and those to create novel quantum functions of molecular systems with low-perturbation and ultraprecise quantum control (and measurements), are promising as next-generation technologies of measurements and analysis. We develop such innovative methods of measurements and analysis, to elucidate the processes that trigger the functions and reactions of molecular systems in the mesoscopic regime (the regime where micro and macroscopic properties influence each other), which may cause the emergence of new molecular functionality.