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Lab Seminars

+FY 2013

2014/3/28 Fri 17th., Lab Seminar

Ikuo KURISAKI

Dynamics of a Myoglobin Mutant Enzyme: 2D IR Vibrational Echo Experiments and Simulations
Sayan Bagchi, Benjamin T. Nebgen, Roger F. Loring, and Michael. D. Fayer J. AM. CHEM. SOC. 2010, 132, 18367-18376

2014/3/14 Thu 16th., Lab Seminar

Norio TAKENAKA

Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries
K. Leung, S. B. Rempe, M. E. Foster, Y. Ma, J. M. M. del la Hoz, N. Sai, P. B. Balbuena, Journal of the Electrochemical Society, 2013, 161, A213-A221.(DOI: 10.1149/2.092401jes)

2014/2/21 Thu 15th., Lab Seminar

Shogo Hirao

Ligand Uptake Modulation by Internal Water Molecules and Hydrophobic Cavities in Hemoglobins
Bustamante, J. P.; Abbruzzetti, S.; Marcelli, A.; Gauto, D. F.; Boechi, L.; Bonamore, A.; ... & Viappiani, C. J. Phys. Chem. B. 2014, 118 (5), 1234-1245.

2014/2/14 Thu 14th., Lab Seminar

Takafumi Noguchi

Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient
M. H. Kowsari, Saman Alavi, Mahmud Ashrafizaadeh and Bijan Najafi, THE JOURNAL OF CHEMICAL PHYSICS 129, 224508 (2008)

2014/1/30 Thu 13th., Lab Seminar

Yukichi Kitamura

Constant pH Molecular Dynamics in Explicit Solvent with lambda-Dynamics
Serena Donnini, Florian Tegeler, Gerrit Groenhof, and Helmut Grubmuller, J. Chem. Theory. Comput.,7 (2011) 1962-1978 (DOI:10.1021/ct200061r))

2013/12/26 Thu 12th., Lab Seminar

Suzuki Yuichi

Molecular simulations of polyamide reverse osmosis membranes
M. Ding, A. Ghoufi, A. Szymczyk, Desalination, 2013, xxx, xxx-xxx

2013/11/28 Thu 11th., Lab Seminar

Sakai Hirofumi

Fluorinated Ethylene Carbonate as Electrolyte Additive for Rechargeable Na Batteries
S. Komaba, T. Ishikawa, N. Yabuuchi, W. Murata, A. Ito and Y. Ohsawa: ACS Appl. Mater. Interfaces, 3(11), 4165-4168 (2011)

2013/11/8 Thu 10th., Lab Seminar

KOYANO Yoshiyuki

A Cluster Model Study of Contact Ion Pair Formation of t-BuCl in Aqueous Solution: Calculational Evidence for Nucleophilic Solvent Assistance in SN1 Reaction
Y. Okuno: J. Phys. Chem. A, 103, 190-196 (1999)

2013/10/31 Thu 9th., Lab Seminar

Masayoshi Takayanagi

X-ray structures of general anaesthetics bound to a pentameric ligand-gated ion channels
Hugues Nury, Catherine Van Renterghem, Yun Weng, Alphonso Tran, Marc Baaden, Virginie Dufresne, Jean-Pierre Changeux, James M. Sonner, Marc Delarue and Pierre-Jean Corringer: Nature, 469, 428-431 (2011)

2013/10/24 Thu 8th., Lab Seminar

Ikuo KURISAKI

Vinylogous chain branching catalysed by a dedicated polyketide synthase module
Tom Bretschneider, Joel B. Heim, Daniel Heine, Robert Winkler, Benjamin Busch, Bjo(..)rn Kusebauch, Thilo Stehle, Georg Zocher and Christian Hertweck: Nature, 502, 124-128 (2013)

2013/10/17 Thu 7th., Lab Seminar

Norio TAKENAKA

On the molecular origin of supercapacitance in nanoporous carbon electrodes
C. Merlet, B. Rotenberg, P. A. Madden, P. Taberna, P. Simon, Y. Gogotsi, M. Salanne: Nature Materials, 11, 306 (2012)

2013/09/05 Thu 6th., Lab Seminar

Ohta Yusuke

Free energy calculations using dual-level Born-Oppenheimer molecular dynamics
Marius Retegan, Marilia Martins-Costa, and Manuel F. Ruiz-Lopez, J. Chem. Phys., 133, 064103 (2010).

2013/07/25 Fri 5th., Lab Seminar

Hirao Shogo

Hydrophobic Effect Drives Oxygen Uptake in Myoglobin via Histidine E7
Leonardo Boechi, Mehrnoosh Arrar, Marcelo A. Marti, John S. Olson, Adria`n E. Roitberg, and Dario A. Estrin
J.Biol.Chem. 288 (2013) 6754-6762

2013/07/05 Fri 4th., Lab Seminar

Suzuki Yuichi

Characterization of Methyl-Substituted Polyamides Used for Reverse Osmosis Membranes by Positron Annihilation Lifetime Spectroscopy and MD Simulation
T. Shintani, A. Shimazu, S. Yahagi, H. Matsuyama, J. Appl. Polym. Sci., 113, 1757 (2009).

2013/06/28 Fri 3rd., Lab Seminar

Yukichi KITAMURA

IR and Raman spectra of liquid water: Theory and interpretation
B. M. Auer and J. L. Skinner,
Journal of Chemical Physics 128, 224511 (2008).

2013/06/06 Thu 2nd., Lab Seminar

Monno Yohei

Molecular Dynamics Study of Graphite/Electrolyte Interfaces
Andres Marquez and Perla B. Balbuena,
Journal of The Electrochemical Society 148, A624 (2001).

2013/05/02 Thu 1st., Lab Seminar

Sakai Hirofumi

Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries Electrochemistry Branch,
Sensor and Electron Devices Directorate, U.S. Army Research Laboratory, Adelphi, Maryland 20783-1197(Chem. Rev. 2004,104,4303-4417)
6.2. Electrolyte/Carbonaceous Anode Interface:SEI

>> FY 2012