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Details of the invited projects Project Title: Theoretical Study and Design of Functional Molecules: New Bonding, Structures, and Reactions Director: Shigeru NAGASE (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/theory/nagase/nagase_en.html Details of the project: In theoretical and computational chemistry, it is an important goal to predict and develop functional molecules prior to or in cooperation with experiment. Thus, new bonds and structures provided by heavier atoms are investigated together with the reactivities. In addition, chemical modification and properties of endohedral metallofullerenes, carbon nanotubes, and nanographenes are investigated to develop functional nanomolecular systems. Efficient computational methods are developed to perform reliable quantum chemistry calculations for small and large molecular systems. References: Organometallics, 2007, 26, 469-471; J. Comput. Chem. 2007, 28, 2034-2042; J. Am. Chem. Soc. 2008, 130, 1171-1176; J. Chem. Phys. 2008, 128, 144710 (6 pages); J. Phys. Chem. C, 2008, 112, 12677-12682. Required skills: Experience of computational Chemistry is requested. Project Title: Theoretical Study on Dynamics of Liquids and Biological Systems Director: Shinji SAITO (Institute for Molecular Science) http://dyna.ims.ac.jp/shinji/indexe.html Details of the project: Theoretical and computational studies of spectroscopy and/or dynamics of liquids using molecular dynamics simulation References: Acc. Chem. Res. 2009, 42, 1250-1258.; Phys. Rev. E 2009, 79, 060501 (R). Required skills: Understanding of theoretical or computational chemistry and statistical mechanic, and experience of programming are requested. Project Title: Theoretical Study on the Photochemistry of Fluorescent Molecules and the Chemical Reactions on Metal Surfaces Director: Masahiro EHARA (Research Center for Computational Science) http://tc.ims.ac.jp/ehara-e.html Details of the project: 1) Excited-state dynamics of the fluorescent molecules using the symmetry adapted cluster expansion configuration interaction method 2) Theoretical study of the chemical reactions on metal surfaces 3) Training of the accurate theoretical computation of the molecular excited states and chemical reactions References: Polymer, 2005, 46, 6474-6481; J. Phys. Chem. A 2007, 111, 5473-5481; Sur. Sci. 2009, 603, 641-646 Required skills: Experience of computational chemistry is requested. Project Title: Multireference Wavefunction Study of Ground and Excited States of pi-Conjugated Organic Molecular Materials Director: Takeshi YANAI (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/theory/yanai/yanai_en.html Details of the project: Computing ground and excited states of pi-conjugated organic molecular materials by operating UNIX-workstation computers, on which quantum chemistry calculations are performed. References: J. Chem. Phys. 127, 104107 (2007), J. Chem. Phys. 128, 144117 (2008) Required skills: Experience of theoretical works on UNIX (or Linux) platform. C++ programming. Python scripting. Project Title: Generalized-Ensemble Molecular Dynamics Study for Environmentally Important Biomolecules Director: Hisashi OKUMURA (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/theory/okumura/okumura_en.html Details of the project: 1) Training of molecular dynamics simulation 2) Application of generalized-ensemble molecular dynamics simulation technique to a small biomolecule like a peptide References: J. Chem. Phys. 2008, 129, 124116 (9 pages); J. Phys. Chem. B 2008, 112, 12038-12049; J. Chem. Phy. 2010, 132, 134105 (8 pages). Required skills: Experience of theoretical works on UNIX (or Linux) platform with FORTRAN programming and basic knowledge of analytical mechanics and statistical mechanics are requested. Project Title: Fabrication, Analysis and Evaluation of High Efficiency Organic Solar Cells Director: Koichiro MITSUKE (Institute for Molecular Science) http://groups.ims.ac.jp/organization/mitsuke_g/english_version/e_mainfr.html Details of the project: 1) Fabrication of dye-sensitized solar cells (DSSCs) using nanocrystalline semiconductor oxides (TiO2, ZrO2, ZnO), Ruthenium dyes and electrolyte solvents. When titania is used η of > 7% is achievable. 2) Learning analytical studies of DSSCs (I-V and IPCE measurements, Absorbance and Quantum yield measurements, X-ray photoelectron spectroscopy). 3) Learning ultrafast spectroscopy of DSSCs using picosecond laser or synchrotron radiation. References: Nucl. Instrum. Meth. Phys. Res. A 2001, 467-468, 577; J. Phys. Chem. A 2007, 111, 8336; Proceedings of Pure and Applied Chemistry International Conference (PACCON 2010), Thailand, PTC-INV-5, PTC-PO-19, MSN-PO-102. Required skills: Experience of photochemistry experiments is preferable. Project Title: Preparation and Spectroscopic Characterization of Magnetic Thin Films Director: Toshihiko YOKOYAMA (Institute for Molecular Science) http://msmd.ims.ac.jp/yokoyama_g/index_e.html Details of the project: 1) Preparation of magnetic thin films epitaxially grown on single crystalline substrates in ultrahigh vacuum 2) Spectroscopic and/or microscopic characterization of the magnetic thin films by magneto-optical techniques using lasers and/or synchrotron radiation, and scanning tunneling microscopy (STM). 3) Modification of the magnetic thin films by means of surface science techniques and their characterization References: Phys. Rev. Lett. 2006, 96, 237402; Phys. Rev. B 2008, 78, 104420; Phys. Rev. B, 2005, 71, 235403; Jpn. J. Appl. Phys. 2008, 47, 2132. Required skills: Experience of ultrahigh vacuum techniques is preferable. Project Title: Design of Catalyst Surfaces using Metal-Complex Attaching for Selective Catalysis Director: Mizuki TADA (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/materials/tada/tada_en.html Details of the project: 1) Preparation of supported metal-complex catalysts 2) Analysis of catalytic reactions (GC, MS, HPLC) 3) Characterization of supported metal-complex catalysts (IR, solid-state NMR, UV/Vis, XRF, Raman etc.) References: Chem. Commun. 2006, 2833-2844 (Feature Article). Required degree: Master or over Required skills: Experiences of inorganic and organic chemistry are requested. Expreience of spectroscopic measurement (NMR, IR etc.) is preferable. Expected period: 20 – 40 days: April–August 2010 Project Title: Magnetic Resonance Investigation for Organic Superconductors Director: Toshikazu NAKAMURA (Institute for Molecular Science) http://naka-w.ims.ac.jp/indexe.html Details of the project: 1) Preparation of organic conductors and superconductors by the electrochemical oxidation method. 2) Static magnetic measurements by a superconducting quantum interference device magnetometer. 3) Magnetic resonance investigations by using advanced ESR and broad-line solid state NMR spectrometers. References: J. Phys. Soc. Jpn. 72 (2003) 213-216; J. Phys. Soc. Jpn. 74 (2005) 3288.; Phys. Rev. B 77 (2008) 115113 (10pages). Required skills: Experience of solid state physics or chemistry measurements is requested. Experience of magnetic resonance measurements (ESR, NMR, etc.) is preferable. Project Title: Electronic Structure Analysis of Electrode Surfaces toward Developing Next Generation Electrode Materials Director: Eiji SHIGEMASA (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/photo/shigemasa/shigemasa_en.html Details of the project: 1) Learning synchrotron radiation based NEXAFS spectroscopy 2) Training how to measure NEXAFS spectra 3) Analysis of the obtained NEXAFS spectra References: J. Stöhr, NEXAFS Spectroscopy (Springer Series in Surface Sciences 25), edited by R. Gomer (Springer-Vrelag, 1996). Required skills: Experience working with ultra high vacuum systems and equipments is requested. Experience of spectroscopic measurements using synchrotron radiation is preferable. Project Title: Development of Molecular Systems Aiming at Artificial Photosynthesis Director: Toshi NAGATA (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/materials/nagata/nagata_en.html Details of the project: Synthesis of organic molecules equipped with the following components: (1) a photoactive pigment (porphyrins), (2) a dendritic part containing multiple quinones, (3) redox-catalytic site. These components are supposed to work together to perform a redox reaction driven by light absorption, much like natural photosynthesis. References: Chem. Asian J. 2006, 1, 526; Biochim. Biophys. Acta 2007, 1767, 648. Required skills: Experience of organic chemistry experiments (preferably of organic synthesis) is required. Project Title: Development of Aerobic Oxidation Catalyzed by Gold Nanocluster Catalyst Director: Hidehiro SAKURAI (Institute for Molecular Science) http://groups.ims.ac.jp/organization/sakurai_g/english/ Details of the project: 1) Preparation of gold nanocluster (AuNC) catalyst 2) Screening of catalytic activity of AuNC catalyst toward the aerobic oxidation. (alcohol oxidation etc.) 3) Training of analytical study using spectroscopy (NMR, GC, MS, IR) References: J. Am. Chem. Soc. 2005, 127, 9734; J. Am. Chem. Soc. 2005, 129, 12060 Required skills: Experience of organic chemistry experiment is requested. Experience of spectroscopic measurement (NMR, IR, MS, GC etc.) is preferable. Project Title: Asymmetric Cross-Coupling with Chiral Palladium Complexes toward Environmentally Benign Processes Director: Yasuhiro UOZUMI (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/bio/uozumi/uozumi_en.html Details of the project: 1) Preparation of chiral palladium compexes 2) Screening Studies on asymmetric cross-coupling reactions (Tsuji reaction, Suzuki coupling etc.) 3) Training of analytical study using spectroscopy (NMR, GC, MS, IR) References: SYNLETT 2008, 1557 Required skills: Experience of organic chemistry experiment is requested. Experience of spectroscopic measurement (NMR, IR, MS, GC etc.) is preferable. Project Title: Reversible Conversion between Chemical and Electrical Energies Aimed at a Sustainable Society Director: Koji TANAKA (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/bio/tanaka/tanaka_en.html Details of the project: 1) Preparation of metal complexes having oxyl- or amino radical ligand. 2) Photo- and electrochemical multi-electron reduction of carbon dioxide catalyzed by metal complexes bearing NADH model ligands. 3) Training of analytical study using spectroscopy (NMR, GC, MS, IR) References: Angew. Chem.,. 46, 7112, 2007, 46, 5728, 2007, 46, 4169, 2007. Required skills: Experience of synthesis of organic and/or metal complexes is requested. Experience of spectroscopic measurement (NMR, IR, MS, GC etc.) is preferable. Project Title: Fabrication of Small-Molecular-Type Organic Thin-Film Solar Cells Director: Masahiro HIRAMOTO (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/materials/hiramoto/hiramoto_en.html Details of the project: 1) Fabrication of organic thin-film solar cells using organic semiconductors such as C60 by means of vacuum evaporation. 2) Measurements of cell parameters, i.e., short-circuit photocurrent (Jsc), open-circuit photovoltage (Voc), fill factor (FF), and conversion efficiency, using solar simulator. 3) Measurements of spectral dependence of Jsc using monochromatic light source. 4) Doping of various donors and acceptors to organic semiconductor films to make n- and p-type organic films for the improvements of cell performance. References: J. Appl. Phys. 1992, 3781-3787, 72; Appl. Phys. Lett. 2005, 063509, 86; Mol. Cryst. Liq. Cryst. 2008, 284-289, 491. Required skills: Experience of vacuum evaporation of films is preferable. Project Title: Synthesis of Porous Polymers Director: Donglin JIANG (Institute for Molecular Science) http://groups.ims.ac.jp/organization/jiang_g/Welcome.html Details of the project: Preparation of porous polymers by polymerization reaction. Techinique or Skill to be Involved or Learned: To handle organic solvents and chemicals, to purify organic reagents, to carry out organic reactions under anhydrous and non-oxygen condition, to purify organic compounds using clomunar chromatography, to characterize the compounds by spectroscopies, to carried out polymerization reaction under hydrothermal condition or solvothermal condition, to charaterize polymer with modern instrumental methods. References: Angew Chem Int Ed, 47, 8826-8830 (2008). C & EN, October 13, 2008, P.13. Required skills: Experience of organic chemistry experiment is requested. Project Title: Fabrication and Application of in vitro Neural Network Analysis Device Director: Tsuneo URISU (Institute for Molecular Science) http://groups.ims.ac.jp/organization/urisu_g/ Details of the project: 1) Fabrication of neural network device using mouse hippocampus neurons. 2) Development of ionchannel biosensor. 3) Interaction between amyloid beta and neural cell membrane surface. References: Tsuneo Urisu,et al, Incubation type Si-based planer ion channel biosensor, Analytical and Bioanalytical Chemistry, 391 (2008) 2703-2709. Required skills: incubation of cells Project Title: Investigation of Molecular Mechanisms of Transporters and Receptors in Cell Membrane Director: Yuji FURUTANI (Institute for Molecular Science) http://www.ims.ac.jp/english/know_en/bio/furutani/furutani_en.html Details of the project: Our main goal is observing structural changes of protein relating to its function mainly by using stimulus-induced difference FT-IR spectroscopy and revealing the structure–function relationship of various types of membrane protein which function as transporter, channel or receptor. 1) Infrared spectroscopy for ion pump or channel proteins 2) Preparation of membrane protein (e.g. archaeal-type rhodopsin) 3) Constructing a rapid mixing device utilized for spectroscopic study References: Biochemistry 48,1596, 2009; Biochemistry 47, 4071, 2008 Required skills: Experience of preparation of protein, and UV-visible or infrared spectroscopy is requested. Project Title: Elucidation of Molecular Mechanisms of Protein Folding Director: Kunihiro KUWAJIMA (Okazaki Institute for Integrative Bioscience) http://gagliano.ims.ac.jp/index-e.html Details of the project: 1) Thermodynamic and kinetic analysis of protein folding/unfolding reactions by circular dichroism and fluorescence spectroscopy 2) Hydrogen-exchange 2D NMR spectroscopic analysis of folding intermediates of proteins 3) Calorimetric analysis of protein-protein and protein-ligand interactions References: Biophys. J. 2008, 94, 1392-1402; J. Mol. Biol. 2007, 371, 1354-1364; Biochemistry 2007, 46, 5238-5251; J. Mol. Biol. 2006, 361, 969-982. Required skills: Experience of biophysical experiments of proteins is requested. Project Title: NMR- and HPLC-based Characterizations of Structures and Interactions of Biological Macromolecules Director: Koichi KATO (Okazaki Institute for Integrative Bioscience) http://groups.ims.ac.jp/organization/kkato_g/ Details of the project: 1) Preparation of proteins, oligosaccharides, and/or glycoconjugates. 2) Learning analytical studies using HPLC. 3) NMR analyses of structure, dynamics, and/or interactions of biomacromolecules. References: J. Biol. Chem. 2008, 283, 1857. Biochim. Biophys. Acta.-General Subjects, 2008, 1780, 619. Required skills: Experience of analytical chemistry, biochemistry, and/or molecular biology experiments is preferable. Project Title: Structure and Function of Sensor Proteins for Environmental Signals Director: Shigetoshi AONO (Okazaki Institute for Integrative Bioscience) http://www.ims.ac.jp/english/know_en/bio/aono/aono_en.html Details of the project: 1) Construction of an expression system for sensor proteins. 2) Purification of the recombinant sensor proteins. 3) Crystallization of the purified sensor proteins. References: Biochim. Biophys. Acta. –Proteins & Proteomics 2010, 1804, 166-172; J. Biol. Chem. 2009, 284, 32089-32096; Dalton Trans. 2008, (24), 3137-3146; Biochim. Biophys. Res. Commun. 2007, 357, 1053-1057. Required skills: Experience of protein purification and DNA cloning is requested. Project Title: Elucidation of Molecular Mechanisms of Enzymes containing Metal Ions Director: Hiroshi Fujii (Okazaki Institute for Integrative Bioscience) http://www.ims.ac.jp/english/know_en/bio/fujii/fujii_en.html Details of the project: 1) Preparation of metal complexes as models for reaction centers of enzymes containing metal ions 2) Preparation of enzymes containing metal ions 3) Training of analytical study using spectroscopy (NMR, GC, MS, IR) References: J. Am. Chem. Soc. 2009, 131, 12394-12405. J. Am. Chem. Soc. 2008, 130, 6088-6098. Required skills: Experience of synthesis of organic and/or metal complexes is requested. Experience of spectroscopic measurement (NMR, IR, MS, GC etc.) is preferable. |
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