物理現象、化学反応、生命活動のメカニズムを理解するためには、原子・分子の世界を視ることが重要です。もしコンピュータ・シミュレーションを使って再現できれば、実験では得られないような情報が手に入ります。このようにして得られたデータをもとに、我々は自然科学における真理の探求、新たな知の発見や創出を進めています。
"Reentrant 2D Nanostructured Liquid Crystals by Competition between Molecular Packing and Conformation: Potential Design for Multistep Switching of Ionic Conductivity" ChemPhysChem 2023
"Nano-clustering mediates phase transitions in a diastereomerically-stabilized ferroelectric nematic system" Commun. Mater. 2022
"Visualizing the helical stacking of octahedral metallomesogens with a chiral core" Chem. Commun. 2020
"Comprehensive Understanding of Host- and Guest-Dependent Helix Inversion in Chiral Nematic Liquid Crystals: Experimental and Molecular Dynamics Simulation Study" J. Phys. Chem. B 2018
"Molecular Dynamics Approach for Predicting Helical Twisting Powers of Metal Complex Dopants in Nematic Solvents" J. Phys. Chem. B 2016
“Aquatic Functional Liquid Crystals: Design, Functionalization, and Molecular Simulation” Adv. Sci. 2024
"Nonpolarizable Force Fields through the Self-Consistent Modeling Scheme with MD and DFT Methods: From Ionic Liquids to Self-Assembled Ionic Liquid Crystals" J. Phys. Chem. B 2022
"Robust, high-performance n-type organic semiconductors" Sci. Adv. 2021
"Self-Consistent Scheme Combining MD and Order-N DFT Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids" J. Chem. Theory Comput. 2020
"Singlet fission as a polarized spin generator for dynamic nuclear polarization" Nat. Commun. 2023
"Efficient protein incorporation and release by a jigsaw-shaped self-assembling peptide hydrogel for injured brain regeneration" Nat. Commun. 2021
"Tuning the mechanoresponsive luminescence of rotaxane mechanophores by varying the stopper size" J. Mater. Chem. C 2023
"Alternating Donor–Acceptor π-Conjugated Macrocycle Exhibiting Efficient Thermally Activated Delayed Fluorescence and Spontaneous Horizontal Molecular Orientation" Adv. Photonics Res. 2021
"Robust, high-performance n-type organic semiconductors" Sci. Adv. 2020
"Alkyl chain length-dependent protein nonadsorption and adsorption properties of crystalline alkyl β-celluloside assemblies" Colloids Surf. B 2022
"Potential of mean force and umbrella sampling simulation for the transport of 5-oxazolidinone in heterotetrameric sarcosine oxidase" Proteins 2021
"Biomolecular Binding at Aqueous Interfaces of Langmuir Monolayers of Bioconjugated Amphiphilic Mesogenic Molecules: A Molecular Dynamics Study" Langmuir 2020