Meetings

+FY 2016

2017.03.16-19 The 96th CSJ Annual Meeting [Hiyoshi Campus, Keio University (Yokohama, Japan)]: 1A7-42 Analysis on the tacticity of poly(methyl methacrylate) by radical elongation simulations based on density functional theory calculations
2A7-32 An active site opening mechanism in ion pair of (pyridylamide)Hf(IV) catalyst: An associative mechanism
2017.02.18-21 5th-Modeling of Chemical and Biological (Re)Activity [Chennai (India)]: Allosteric Regulation of Thrombin, Revisited
2016.11.30-12.02 The 30th Annual Meeting of the Molecular Simulation Society of Japan [Sigma Hall, Osaka University (Toyonaka, Japan)]: 257P Development of a versatile energy evaluation method with QM/MM calculation in a hybrid MC/MD reaction method
2016.11.25-27 The 54th Annual Meeting of the Biophysical Society of Japan (BSJ54) [Tsukuba International Congress Center (Tsukuba, Japan)]: 2Pos031 Toward Expanding the Concept of Allostery: Thrombin Allosteric Regulation, Revisited
2016.10.26-28 Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems [Fukui Institute for Fundamental Chemistry, Kyoto University (Kyoto, Japan)]: P8 The electronic transitions of paranitrophenol and paranitrophenolate in gas and water: A study combining ab initio multiconfigurational calculations and the free energy gradient method
P21 On Additive Effect of Solid Electrolyte Interphase (SEI) Film Formation in Sodium-Ion Batteries
P24 Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water
2016.10.23-26 The 4th International Conference on Molecular Simulation (ICMS2016) [Shanghai (China)]: 5I02 Computational molecular technology towards macroscopic chemical phenomena: molecular control of complex chemical reactions, stereospecificity and aggregate structures
P014 Active site opening mechanism in olefin polymerization reaction catalyzed by (pyridylamide)Hf(IV) complex
P075 Anisotropic behavior of methyl methacrylate monomers in nanochannels of porous coordination polymers
2016.10.17-18 PCoMS Symposium & Keisan Busshitsu Kagaku Supakon Kyouyou Jigyou Houkokukai [Katahira Sakura Hall, Tohoku University (Sendai, Japan)]: PS5 Theoretical analyses of film formation processes in secondary batteries via a hybrid MC/MD reaction method
2016.10.10-13 International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) [Noyori Conference Hall, Nagoya University (Nagoya, Japan)]: L2-05 Theoretical Study on Solid Electrolyte Interphase (SEI) Film Formation in Secondary Batteries
L2-10 Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water
L3-05 Theoretical Study on Behaviors of Host PCP and Guest Methyl Methacrylate toward Understanding Tacticity Control Mechanism
L3-11 Combining Sequential-QM/MM and Free Energy Gradient Methods to Obtain Excited State Geometries in Solvent at Reasonable Computational Cost
P02 Active Site Opening Mechanism of an Olefin Polymerization Catalyst (pyridylamide)Hf(IV) Complex
P09 Alternative Role of Thrombin Sodium Ion-binding Cavity P11 Additive Effect of Difluoroethylene Carbonate in Sodium-ion Batteries: Its Dual Roles in Solid Electrolyte Interphase Film Properties
P13 Development of Hybrid MC/MD Reaction Method Combined with QM/MM Method: Application to Solid Electrolyte Interphase (SEI) Film Formation in Lithium-ion Batteries
P17 Critical Role of Deep Hydrogen Tunneling to Accelerate the Antioxidant Reaction of Ubiquinol and Vitamin E
P22 Theoretical Study on the Aromatic Polyamide Membrane Formation: Influence of Monomer Mixing Ratio on Membrane Nanostructure
2016.9.13-15 The 10th Annual meeting of Japan Society for Molecular Science [Kobe Fashion Mart (Hyogo, Japan)]: 3F18 Active site occupation behavior by counter anion in olefin polymerization reaction catalyzed by pincer Hf complex
1P135 Theoretical analyses of salt concentration effect on the solid electrolyte interphase (SEI) film formation in Na-ion batteries
1P136 Development of hybrid MC/MD reaction method based on QM/MM method: Application to solid electrolyte interphase (SEI) film formation in secondary batteries
2P101 Role of the Na+-binding cavity for dewetting of thrombin substrate-binding pocket
2P106 Analysis on the tacticity of poly(methyl methacrylate) by simulating radical polymerization process
2P124 Development of constant pH molecular simulation method with the control scheme of energy fluctuation scheme
2016.5.23-25 The 19th Theoretical Chemistry Symposium[Nishiwaseda Campus, Waseda University (Tokyo, Japan)]: 1B13 Role of thrombin's Na+-binding cavity for dewetting the substrate-binding pocket
1P12 The dissociation free energy of [CH3B(C6F5)3][H2SiCp2ZrMe(C2H4)] ion pair catalyst in Molecular Dynamics Simulation
2P21 Real-time interpretation of chemical reaction process in hybrid MC/MD reaction method: application to reversible second-order reaction system
2P38 Molecular dynamics study on the ion pair dissociation process in the activation mechanism of (pyridylamide)Hf(IV) complex

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