<div dir="ltr"><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><br></div><div dir="ltr"><div><br></div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr"><br></div><br><br><div dir="ltr"><div><div style="overflow:auto"><div style="max-height:10000px"><div dir="ltr"><div><div style="overflow:auto"><div style="max-height:10000px"><div dir="ltr"><div><div style="overflow:auto"><div style="max-height:10000px"><div dir="ltr"><p style="text-align:center;clear:both"></p><br>

<p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black"><b><font size="6">COMPUTATIONAL SCIENCE RESEARCH CENTER AND DEPARTMENT OF CHEMISTRY</font></b><br></span></p><p class="MsoNormal" style="text-align:center" align="center"><img class="mI" id=":dqk" src="https://mail.google.com/mail/u/0/images/cleardot.gif" alt=""><span style="font-family:"Verdana",sans-serif;color:black"><br></span></p><p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black"><br></span></p><p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black"><br></span></p><p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black">DATE:</span><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black"> </span><span style="font-size:13.5pt;font-family:"Verdana",sans-serif;color:black"> </span><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif">Friday, October 12, 2018</span></b></p>

<p class="MsoNormal" style="text-align:center" align="center"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black"><br></span></p><p class="MsoNormal" style="text-align:center" align="center"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black"> </span></p>

<p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black">TITLE:</span><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black"> <br></span></p><p class="MsoNormal" style="text-align:center" align="center"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black"> <br></span></p><p class="MsoNormal" style="text-align:center" align="center"><font size="6"><span style="font-family:verdana,sans-serif"></span></font></p><p class="MsoNormal" style="text-align:center" align="center"><font size="6"><span style="font-family:verdana,sans-serif"><b><span style="background:white none repeat scroll 0% 0%"></span></b></span></font></p><div style="text-align:center"><span style="font-family:verdana,sans-serif"><font size="6"><b><span></span></b></font></span><span style="font-family:verdana,sans-serif"><font size="6"><b><span></span></b></font></span><span style="font-family:verdana,sans-serif"><font size="6"><b><span>New Methods for Computational Photochemistry</span></b></font><br></span><span style="font-family:verdana,sans-serif"><font size="6"><b><span style="font-size:11pt"></span></b> </font></span></div><p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black"> </span></p>

<p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black"><br></span></p><p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black">TIME:</span><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black"> </span><span style="font-size:13.5pt;font-family:"Verdana",sans-serif;color:black"> </span><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif">4:00<span style="color:black"> PM</span></span></b></p>

<p class="MsoNormal" style="text-align:center" align="center"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black"> </span></p>

<p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black">LOCATION:</span><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black"> <b> </b></span><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif">GMCS 301</span></b></p>

<p class="MsoNormal" style="text-align:center" align="center"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black"> </span></p>

<p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black">SPEAKER/BIO:</span><span style="font-size:13.5pt;font-family:"Verdana",sans-serif;color:black">  </span><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif"></span></b></p><p class="MsoNormal" style="text-align:center" align="center"><font size="4"><span style="font-family:verdana,sans-serif"><b><span><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif"><span style="color:black"></span></span></b></span></b></span></font><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif"></span></b><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif">Fi</span></b><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif">lipp Furche, Department of Chemistry, University of California, Irvine <br></span></b><font size="4"><span style="font-family:verdana,sans-serif"><b><span><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif"><span style="color:black"></span></span></b></span><span></span></b></span></font></p><p class="MsoNormal" style="text-align:center" align="center"><b><span style="font-size:18.0pt;font-family:"Verdana",sans-serif"><br></span></b></p>

<p class="MsoNormal" style="text-align:center" align="center"><span style="font-family:"Verdana",sans-serif;color:black"> </span></p>

<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black"><br></span></p><p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black">ABSTRACT:</span></p>

<p><font size="4"><span style="font-family:verdana,sans-serif">The concept of Born-Oppenheimer potential energy surfaces is fundamental
  for ground-state chemistry, but ill-defined for photochemical 
processes such as radiationless transitions and whenever electronic and 
nuclear motions are strongly correlated. Recent progress in excited 
state methods and numerical techniques has enabled nonadiabatic 
molecular dynamics (NAMD) simulations of molecules with 50-100 atoms on 
single compute nodes.  I will discuss the scope and limitations of the 
emerging standard for NAMD simulations, a combination of Tully surface 
hopping         and time-dependent density functional response theory. I
 will discuss applications to photocatalytic water splitting and 
quinoline photobases illustrating how this methodology enables 
prediction of observables and provides mechanistic insight into complex 
photochemical  processes.</span></font></p><font size="4"><span style="font-family:verdana,sans-serif">

</span></font><h2><font size="4"><span style="font-family:verdana,sans-serif"><span style="font-weight:normal"><span></span></span><span><span style="font-weight:normal"></span></span></span></font></h2><font size="4"><span style="font-family:verdana,sans-serif">

</span></font><h2><font size="4"><span style="font-family:verdana,sans-serif"> </span></font></h2>

<h2><span style="font-size:11.0pt;font-family:"Verdana",sans-serif;color:black;font-weight:normal">HOST:</span><span style="font-family:"Verdana",sans-serif;color:#1f497d">  </span>Andrew Cooksy<br></h2></div></div></div></div></div></div></div></div></div></div></div></div>              </div>

<p></p>

-- <br>
You received this message because you are subscribed to the Google Groups "CSRC Colloquium" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:csrc.colloquium+unsubscribe@sdsu.edu" target="_blank">csrc.colloquium+unsubscribe@sdsu.edu</a>.<br>
For more options, visit <a href="https://groups.google.com/a/sdsu.edu/d/optout" target="_blank">https://groups.google.com/a/sdsu.edu/d/optout</a>.<br>
</div></div>