〇Katsuyuki Shizu¹, Furitsu Suzuki¹, Chihaya Adachi^2,3,4, Hironori Kaji¹ (1.ICR, Kyoto Univ., 2.OPERA, Kyushu Univ., 3.WPI-I2CNER, Kyushu Univ., 4.JST-ERATO)

5:00 PM - 5:30 PM

[20p-W631-8] First principles theoretical prediction of device function and its application to the material design - Some examples of non-equilibrium transport properties -

〇Yoshihiro Asai¹ (1.AIST CD-FMat)

Sessions

Symposium » New trends in computational materials science -Molecular electronics and bioelectronics

[20p-W631-1~8] New trends in computational materials science -Molecular electronics and bioelectronics

[20p-W631-1] Introductory talk: New trends in computational materials science -Molecular electronics and bioelectronics

[20p-W631-2] Materials Research by Information Integration: from analysis-type research to exploration-type one

[20p-W631-3] Large-Scale, Hybrid Quantum-Classical Simulation about Organic-Inorganic Interfaces

[20p-W631-4] Theoretical Study of Electron Transfer in Complex/Semiconductor system for photocatalytic CO₂ reduction

[20p-W631-5] Computer simulation of deformation effect on organic semiconductor

[20p-W631-6] All-Atomistic Molecular Dynamics Calculation of Entire Poliovirus Capsids

[20p-W631-7] Theoretical and Computational Chemistry for Organic Device Materials

[20p-W631-8] First principles theoretical prediction of device function and its application to the material design - Some examples of non-equilibrium transport properties -

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