Fourth Building, Section A J423
[Theoretical Chemistry, Chemoinformatics, and Computational Chemistry]
Thursday, March 16, AM
Electronic Structure
Chair: KOBAYASHI, Masato
(09:00-10:00)
* 8:50-9:00: interval for laptop PC connection.(1A7-01, 1A7-02, 1A7-03, 1A7-04, 1A7-05)
1A7-01
Computation of Second-Order Derivatives with Fractional Occupation Numbers (FIFC, Kyoto Univ.; Grad. Sch. Sci., Nagoya Univ.) º NISHIMOTO, Yoshio; IRLE, Stephan
1A7-02
Development of Two-Component Relativistic Density Functional Theory: Picture Change Correction (Grad. Sch. Advanced Sci. Eng., Waseda Univ.) º OYAMA, Takuro; IKABATA, Yasuhiro; NAKAI, Hiromi
1A7-03
Development of Two-Component Relativistic Density Functional Theory: Noncollinear Treatment (Grad. Sch. Advanced Sci. Eng., Waseda Univ.) º HIRAGA, Kenta; IKABATA, Yasuhiro; NAKAI, Hiromi
1A7-04
Development of kinetic energy functional via machine learning (Sch. Advanced Sci. Eng., Waseda Univ.) º KAGEYAMA, Ryo; FUJINAMI, Mikito; SEINO, Junji; NAKAI, Hiromi
1A7-05*
Density matrix renormalization group on the MOLCAS program package: Implementation and practical applications (Grad. Sch. Sci. Eng., TMU) º NAKATANI, Naoki
Chair: NAKATANI, Naoki
(10:10-11:00)
* 10:00-10:10: interval for laptop PC connection.(1A7-08, 1A7-10, 1A7-11, 1A7-12)
1A7-08*
Towards full-CI calculations of open shell systems on quantum computers: A polynomial-time quantum algorithm to construct configuration state functions (Grad. Sch. Sci., Osaka City Univ.) º SUGISAKI, Kenji; YAMAMOTO, Satoru; NAKAZAWA, Shigeaki; TOYOTA, Kazuo; SATO, Kazunobu; SHIOMI, Daisuke; TAKUI, Takeji
1A7-10
Computational Method of Binding Energies of Metal Cations Based on the Frozen Core Potential Method (Grad. Sch. Advanced Sci. Eng., Waseda Univ.) º IWANADE, Toru; IKABATA, Yasuhiro; NAKAI, Hiromi
1A7-11
Automatic error control in divide-and-conquer large-scale quantum chemical calculation (Grad. Sch. Chem. Sci. and Eng., Hokkaido Univ.) º FUJIMORI, Toshikazu; KOBAYASHI, Masato; TAKETSUGU, Tetsuya
1A7-12
Electronic structure method for large strongly correlated systems by combining divide-and-conquer and Hartree-Fock-Bogoliubov methods: A application to graphene nanoribbons (Sch. Sci., Hokkaido Univ.) º KODAMA, Ryosuke; KOBAYASHI, Masato; TAKETSUGU, Tetsuya
Chair: TAKETSUGU, Tetsuya
(11:10-12:10)
* 11:00-11:10: interval for laptop PC connection.(1A7-14, 1A7-15, 1A7-17, 1A7-18)
1A7-14
Theoretical calculation of the transition dipole moment functions and absorption spectra for some lower valence excited states of I2 molecule. (Grad. Sch. Sci. Tech., Keio Univ.) º INOUE, Tomohiro; YABUSHITA, Satoshi
1A7-15*
Molecular orbital calculation of NMR spectrums by using optimized basis functions (MO BASICS Research) º NAKAGAWA, Katsumi
1A7-17
Analysis of the Changes in the Molecular Vibrational Frequencies and NMR Chemical Shifts of Peptide Occurring upon Hydration and Other Types of Solvation (Fac. Edu., Shizuoka Univ.) º TORII, Hajime
1A7-18*
Theoretical study on the non-statistical F1/F2 rotational fine-structure level distributions of CN fragments derived from A-band ICN photodissociation (Fac. Sci. Tech., Keio Univ.) º KASHIMURA, Tatsuhiko; IKEZAKI, Tomoya; OHTA, Yusuke; YABUSHITA, Satoshi
Thursday, March 16, PM
Chair: YABUSHITA, Satoshi
(13:30-14:30)
* 13:20-13:30: interval for laptop PC connection.(1A7-28, 1A7-30, 1A7-32)
1A7-28*
Development and applications of integral equation theory for excited state calculation in solution (WPI-ITbM, Nagoya Univ.) º DAISUKE, Yokogawa; NAOTO, Inai; KAYO, Suda; IRLE, Stephan
1A7-30*
Theoretical study on the effect of applying external static electric field on nonlinear optical properties of π-stacking radical multimers (Sch. Eng. Sci., Osaka Univ.) º MATSUI, Hiroshi; WATANABE, Koki; NAGAMI, Takanori; TAKAMUKU, Shota; KITAGAWA, Yasutaka; NAKANO, Masayoshi
1A7-32*
Theoretical study on the electronic structures and stability of metal encapsulated C80 fullerenes (Grad. Sch. Sci. Eng., TMU) º VELLOTH, Archana; IMAMURA, Yutaka; KODAMA, Takeshi; HADA, Masahiko
Dynamics
Chair: NAKANO, Masayoshi
(14:40-15:30)
* 14:30-14:40: interval for laptop PC connection.(1A7-35, 1A7-37, 1A7-38, 1A7-39)
1A7-35*
Quantum chemical investigation of the mechanism of ion conduction in covalent organic frameworks (Grad. Sch. Sci., Nagoya Univ.; WPI-ITbM, Nagoya Univ.; Sch. Mat. Sci., JAIST) º HAYASHI, Taku; HIJIKATA, Yuh; JIANG, Donglin; IRLE, Stephan
1A7-37
Simulation of Coulomb explosion imaging of I-containing molecules using intense XFELs (Sch. Sci., Tohoku Univ.) º OCHIAI, Kohei; NAKAMURA, Kosuke; TAKAHASHI, Yusuke; KANNO, Manabu; TAKANASHI, Tsukasa; FUKUZAWA, Hironobu; TONO, Kensuke; NAGAYA, Kiyonobu; UEDA, Kiyoshi; KONO, Hirohiko
1A7-38
Simulation of the strand breaks in small DNAs (Sch. Sci., Tohoku Univ.) º OKADA, Tomohiko; OIKAWA, Keita; HISHINUMA, Naoki; KNANO, Manabu; KINO, Yasushi; AKIYAMA, Kimio; KONO, Hirohiko
Mathematical Chemistry
1A7-39
DFT calculations of conformation-modulated intermolecular interactions: Effect of BSSE and dispersion force on conformational energies (Grad. Sch. Eng., Tottori Univ.) º HAYASE, Shuichi; NOKAMI, Toshiki; ITOH, Toshiyuki
Chemical Reaction
Chair: KANNO, Manabu
(15:40-16:30)
* 15:30-15:40: interval for laptop PC connection.(1A7-41, 1A7-42, 1A7-44)
1A7-41
Elucidation of SiCl2 reactions at Si(100) surfaces by quantum chemical calculations (Sch. Creative Sci. Eng., Waseda Univ.) º HAGINO, Sho; KUNIOSHI, Nilson; FUWA, Akio
1A7-42*
Analysis on the tacticity of poly(methyl methacrylate) by radical elongation simulations based on density functional theory calculations (Grad. Sch. Info. Sci., Nagoya Univ.; CREST, JST; ESICB, Kyoto Univ.) º TAKAYANAGI, Masayoshi; MATSUMOTO, Kentaro; NAGAOKA, Masataka
1A7-44*
Finding the key to determine the luminescent characteristics from the database of the quenching pathways of lanthanide luminescent materials (Fac. Sci. Eng., Kindai Univ.; PRESTO, JST) º HATANAKA, Miho
Chair: HATANAKA, Miho
(16:40-17:30)
* 16:30-16:40: interval for laptop PC connection.(1A7-47, 1A7-49, 1A7-50)
1A7-47*
Acceleration of automatic reaction path search using rate constant matrix contraction: Application to multi-component reactions (Grad. Sch. Chem. Sci. and Eng., Hokkaido Univ.) º SUMIYA, Yosuke; TAKETSUGU, Tetsuya; MAEDA, Satoshi
1A7-49
Automated Exploration of Decomposition and Generation Processes of High-Energy Reserving New-type Carbon Prism-C16. (Grad. Sch. Sci., Tohoku Univ.) º OHNO, Koichi
1A7-50*
Exploration of carbon dioxide crystals by using Generalized Scaled Hypersphere Search method with multiplier method (Grad. Sch. Sys. Eng., Wakayama Univ.) º KODAYA, Yoshitomo; YAMAKADO, Hideo; OHNO, Koichi
Friday, March 17, PM
Electronic Structure
Chair: KATOUDA, Michio
(13:10-14:00)
* 13:00-13:10: interval for laptop PC connection.(2A7-26, 2A7-27, 2A7-28, 2A7-29, 2A7-30)
2A7-26
CO Oxidation reaction on La2O3-Supported metal nanoparticle (Fac. Eng., The Univ. of Tokyo) º IWATA, Rihito; USHIYAMA, Hiroshi; YAMASHITA, Koichi
2A7-27
Theoretical analysis of H/D isotope effect on positron affinity of polyatomic molecules (Grad. Sch. Nanobiosci., Yokohama City Univ.) º URAKAWA, Umihiro; KITA, Yukiumi; TACHIKAWA, Masanori
2A7-28
First principles calculation of Nickel Hydroxide (RIKEN ACCC; RIKEN RINC; Grad. Sch. Biosci. Biotech., Tokyo Tech.) º SAKAMOTO, Yuki; NAKAMURA, Shinichiro
2A7-29
Tuned CAM-B3LYP functional for exited-state calculations of organic photovoltaics (Fac. Eng., The Univ. of Tokyo) º TERAO, Hitoshi; FUJII, Mikiya; YAMASHITA, Koichi
2A7-30
Quantum chemical study of multi-electron transfer on Keggin-type polyoxometalates: the relation of redox potentials to the bond valence (Grad. Sch. Sci., Kobe Univ.; RIKEN AICS) º TAKAZAKI, Aki; EDA, Kazuo; OOSAKAI, Toshiyuki; NAKAZIMA, Takahito
Simulation
Chair: OKUMURA, Mitutaka
(14:10-15:10)
* 14:00-14:10: interval for laptop PC connection.(2A7-32, 2A7-34, 2A7-36, 2A7-37)
2A7-32*
An active site opening mechanism in ion pair of (pyridylamide)Hf(IV) catalyst: An associative mechanism (Grad. Sch. Info. Sci., Nagoya Univ.) º MATSUMOTO, Kentaro; KARAKKADPARAMBIL SANKARAN, Sandhya; TAKAYANAGI, Masayoshi; KOGA, Nobuaki; NAGAOKA, Masataka
2A7-34*
Linear-scaling quantum mechanical molecular dynamics simulations with divide-and-conquer density-functional tight-binding method (RISE, Waseda Univ.) º NISHIMURA, Yoshifumi; SAKTI, Aditya Wibawa; NAKAI, Hiromi
2A7-36
Theoretical studies on the insertion process of K-ions into graphite (Fac. Eng., The Univ. of Tokyo) º HIRAI, Hisato; YAMASHITA, Koichi
2A7-37
Analysis of the chlorination reaction mechanism by the quantum chemical calculation. (Sch. Creative Sci. Eng., Waseda Univ.) º FUJIMURA, Yoshiki; KUNIOSHI, Nilson
Chair: TACHIKAWA, Masanori
(15:20-16:20)
* 15:10-15:20: interval for laptop PC connection.(2A7-39, 2A7-40, 2A7-41, 2A7-42, 2A7-43, 2A7-44)
2A7-39
Molecular-level analysis of the physisorption on solid-liquid interface through all-atom molecular dynamics simulation (Grad. Sch. Eng. Sci., Osaka Univ.) º NAKAKUKI, Ippei; ISHIZUKA, Ryosuke; MATUBAYASI, Nobuyuki
2A7-40
Automatic free energy reaction path sampling with umbrella integration (Osaka Univ.) º MITSUTA, Yuki; YAMANAKA, Shusuke; KAWAKAMI, Takashi; OKUMURA, Mitsutaka
2A7-41
Energetic analysis of internal waters in protein using MD simulation (Grad. Sch. Eng. Sci., Osaka Univ.) º MAEDA, Shu; YAMAMORI, Yu; ISHIZUKA, Ryosuke; MATUBAYASI, Nobuyuki
Bio
2A7-42
Molecular dynamics study of the structural fluctuation of CDR-H3 of anti-HIV neutralizing antibody PG16 (Grad. Sch. Info. Sci., Hiroshima City Univ.) º KIRIBAYASHI, Ryo; KONDO, Hiroko; KURODA, Daisuke; SAITO, Toru; KOHDA, Jiro; KUGIMIYA, Akimitsu; NAKANO, Yasuhisa; TAKANO, Yu
2A7-43
Interaction-component analysis of the driving force for structural formation of protein (Grad. Sch. Eng. Sci., Osaka Univ.) º TOKUNAGA, Yoshihiko; MATUBAYASI, Nobuyuki; ISHIZUKA, Ryosuke; YAMAMORI, Yu
2A7-44
A molecular dynamics study on the formation process of antigen-antibody complex (RCAST, The Univ. of Tokyo) º YAMASHITA, Takefumi; TAKAMATSU, Yuichiro
Materials
Chair: MATUBAYASI, Nobuyuki
(16:30-17:40)
* 16:20-16:30: interval for laptop PC connection.(2A7-46, 2A7-47, 2A7-49, 2A7-50, 2A7-51)
2A7-46
Molecular dynamics simulation of self-organization of carbazole dendrimers (RIKEN AICS) º KATOUDA, Michio; MOTOMICHI, Tashiro; IMAMURA, Yutaka; NAKAJIMA, Sae; YAMAMOTO, Yohei; ALBRECHT, Ken; YAMAMOTO, Kimihisa
2A7-47*
Creating a Technetium-like alloy by DOS engineering: A DFT study (IFRC, Kyushu Univ.) º XIE, Wei; ISHIMOTO, Takayoshi; KOYAMA, Michihisa
2A7-49
Computational study about orbital levels and charge transfer states of non-fullerene organic solar cells (Fac. Eng., The Univ. of Tokyo) º TANAKA, Kento; FUJII, Mikiya; YAMASHITA, Koichi
2A7-50
Theoretical study for the rotational motion of the organic cation in perovskite solar cells (Grad. Sch. Sci. Eng., TMU) º KANNO, Shohei; IMAMURA, Yutaka; SAEKI, Akinori; HADA, Masahiko
2A7-51*
Search for novel photovoltaics materials by computational science (Grad. Sch. Sci. Eng., TMU) º IMAMURA, Yutaka; TASHIRO, Motomichi; KATOUDA, Michio; HADA, Masahiko