ÿþ<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd"> <html xmlns="http://www.w3.org/1999/xhtml"> <head> <meta name="google-site-verification" content="9NU8ntcHL05wBdgxnSyrVC4zDL4XW4aTI_HqALPe4YQ" /> <meta name="google-site-verification" content="w5rQP1vyZV-rBAaLhS1iLtoaXv5hhVE6kNFjLIFT8oA" /> <meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"/> <title>Nagoya University Chemistry Department Quantum Chemistry Group</title> <link href="http://qc.chem.nagoya-u.ac.jp/basic.css" rel="stylesheet" type="text/css" media="all" /> </head> <body> <div id="wrapper"> <a href="http://qc.chem.nagoya-u.ac.jp/indexj.html">Japanese</a> <div id="banner"> <div id="vtlogo" align="left"> <br><p> <img src="images/logo.small.png" hspace="30" height="70"><a href="http://www2.chem.nagoya-u.ac.jp/~common/index.phtml.en"> <img src="http://www2.chem.nagoya-u.ac.jp/~common/img/head-e.jpg" height="55" width="550" alt="VTLogo"></a> </div> </div> <div id="hnavmenu"> <ul> <li><a href="http://qc.chem.nagoya-u.ac.jp/index.html">Home</a></li> <li><a href="http://qc.chem.nagoya-u.ac.jp/people.html">People</a></li> <li><a href="http://qc.chem.nagoya-u.ac.jp/pubs.html">Publications</a></li> <li><a href="http://qc.chem.nagoya-u.ac.jp/presentations.html">Presentations</a></li> <li><a href="http://qc.chem.nagoya-u.ac.jp/research.html">Research</a></li> <li><a href="http://qc.chem.nagoya-u.ac.jp/teaching.html">Teaching</a></li> <li><a href="http://qc.chem.nagoya-u.ac.jp/hardware.html">Hardware</a></li> </ul> </div> <div id="content"> <h1>Quantum Chemistry of Complex Systems</h1> <div class="rightwithcap"> <img alt="octopus-plasma" src="images/octopus-plasma.png" width="280" height="260" ><br> Nascent, still growing giant fullerene structure.<br> Carbon plasma photo courtesy of Laszlo Nemes. </div> <p>The quantum chemical study of dynamics, and in particular self-assembly and erosion processes, in complex systems comprises a major part of our research. Direct quantum chemical molecular dynamics (QM/MD) simulations on the nanosecond time scale are essential in this research, and we are involved in the development of the required methodologies. The reactive MD simulations are accompanied by analysis on the basis of the theory of complex systems in nonequilibrium, and by theoretical predictions of key chemical reactions and molecular properties. Our group is applying the QM/MD and related methods to the field of excited state chemistry of large molecules, the simulation of liquids, and metal cluster compounds. On this site you are able to learn about us, our research, conference presentations, and group activities. <p> If you are interested in our research or wish to join, please contact <a href="mailto:sirle@iar.nagoya-u.ac.jp"> Prof. Stephan Irle</a>. <p> <p> <h2>News</h2> <ul class="std"> <li> We are soliciting applications for a postdoctoral position in our group. Details are given at the <a href="http://jrecin.jst.go.jp/seek/SeekJorDetail?fn=2&ln=1&id=D112010321&ln_jor=1">JREC-IN</a> website. (2011.01.13) </li> <li> The "<a href="http://qc.chem.nagoya-u.ac.jp/IRSES_meeting/index.html">First International Workshop on Computer Simulations of Thermally Excited Molecules and Materials by First Principles</a>" is organized by our group at Nagoya University and will be held on March 10 and 11. More details will be given shortly. (2012.01.13) <li> Our recent QM/MD study of haeckelite and graphene formation on a nickel surface was highlighted in <a href="http://www.rsc.org/chemistryworld/Issues/2011/November/ColumnThecrucible.asp">Chemistry World</a>. (2011.11.14) <li> We welcomed Dr. Daisuke Yokogawa as new Assistant Professor in our group. (2011.10.10) <li> We moved to the new "Science &amp; Agricultural Building".(2011.10.10) <li> Our book on <a href="http://www.worldscibooks.com/chemistry/7138.html">SPECTROSCOPY, DYNAMICS AND MOLECULAR THEORY OF CARBON PLASMAS AND VAPORS</a> is finally available for delivery. Thank you for your continued patience. (2011.06.14)</li> <li> <a href="http://qc.chem.nagoya-u.ac.jp/oldnews.html">Old News</a></li> </ul> <td><h2>Group Pictures</h2> <ul class="std"> <li><a href="https://picasaweb.google.com/irle.qcgroup/">Picasa Web Album</a></li> </ul> <td> <h2>Contact</h2> <p> Building: Science &amp; Agricultural Building, Nagoya University (Access map is <a href="http://www.nagoya-u.ac.jp/en/global-info/access-map/higashiyama/">here</a> (D2 (6)).)<br> Address: Furo-cho, Chikusa-ku, Nagoya, 464-8602<br> E-mail: <a href="mailto:sirle@iar.nagoya-u.ac.jp"> sirle[at]iar.nagoya-u.ac.jp </a> <br> Offices: Science &amp; Agricultural Building SA421, SA422 and SA424, 4th floor <br> Office Phones: (052) 747-6397 and (052) 747-6452 <br> Computer Room: Science &amp; Agricultural Building SAB119-2 <br> </p> </div> <div id="footer"> <p>(C) 2007-2011 S. Irle, Y. Nishimoto, Y. Nishimura</p> <a href="http://www.w-frontier.com/" title="Product by Web Frontier">Powered by ez-HTML</a> </div> </div> </body> </html>