Publications
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Special Points in the Brillouin Zone
We present sets of special points in the Brillouin zone from which the average over the Brillouin zone of a periodic function of wave vector (e.g., energy, charge density, dipol...
Quadratic Elongation: A Quantitative Measure of Distortion in Coordination Polyhedra
Quadratic elongation and the variance of bond angles are linearly correlated for distorted octahedral and tetrachedral coordination complexes, both of which show variations in b...
Automated exploration of the low-energy chemical space with fast quantum chemical methods
We propose and discuss an efficient scheme for the<italic>in silico</italic>sampling for parts of the molecular low-energy chemical space by semiempirical tight-binding methods ...
Metal−Organic Frameworks with Functional Pores for Recognition of Small Molecules
Molecular recognition, an important process in biological and chemical systems, governs the diverse functions of a variety of enzymes and unique properties of some synthetic rec...
Before Li Ion Batteries
This Review covers a sequence of key discoveries and technical achievements that eventually led to the birth of the lithium-ion battery. In doing so, it not only sheds light on ...
Recent Advances in the Catalytic Oxidation of Volatile Organic Compounds: A Review Based on Pollutant Sorts and Sources
It is well known that urbanization and industrialization have resulted in the rapidly increasing emissions of volatile organic compounds (VOCs), which are a major contributor to...
Nature of the Glass Transition and the Glassy State
The thermodynamic properties of amorphous phases of linear molecular chains are obtained from statistical mechanics by means of a form of the quasi-lattice theory which allows f...
Electrochemical Na Insertion and Solid Electrolyte Interphase for Hard‐Carbon Electrodes and Application to Na‐Ion Batteries
Abstract Recently, lithium‐ion batteries have been attracting more interest for use in automotive applications. Lithium resources are confirmed to be unevenly distributed in Sou...