<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><div dir="ltr"><div><br></div></div></div></div></div></div></div></div><div class="gmail_quote"><div dir="ltr"><p style="text-align:center;clear:both"><img src="cid:e45e0d12-c1ba-45fb-878c-3d9015cebcf6" alt="SDSU_CSRC Logo.jpg" style="margin-left:1em;margin-right:1em"></p><p class="MsoNormal" align="center" style="line-height:normal;color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px;text-align:center"><span style="color:black"><font face="verdana, sans-serif"><br></font></span></p><p class="MsoNormal" align="center" style="line-height:normal;color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px;text-align:center"><span style="color:black"><font face="verdana, sans-serif"><br></font></span></p><p class="MsoNormal" align="center" style="line-height:normal;color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px;text-align:center"><span style="color:black"><font face="verdana, sans-serif"><br></font></span></p><p class="MsoNormal" align="center" style="line-height:normal;color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px;text-align:center"><span style="color:black"><font face="verdana, sans-serif"><br>DATE:</font></span><font face="verdana, sans-serif"><span style="font-size:10pt;color:black"> </span><span style="font-size:13.5pt;color:black"> <br></span><b><font size="4">Friday, September 4, 2020</font></b></font></p><p class="MsoNormal" align="center" style="line-height:normal;color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px;text-align:center"><b><span style="font-size:18pt"><font face="verdana, sans-serif"><br></font></span></b></p><p class="MsoNormal" align="center" style="line-height:normal;color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px;text-align:center"><font face="verdana, sans-serif"><span style="font-size:10pt;color:black"></span></font></p><p class="MsoNormal" align="center" style="line-height:normal;color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px;text-align:center"><span style="color:black"><font face="verdana, sans-serif"><br></font></span></p><div dir="ltr" style="color:rgba(0,0,0,0.87)"><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><span style="font-size:10pt;color:black"></span></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><span style="color:black"></span></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><span style="color:black">TITLE:</span><span style="font-size:10pt;color:black"><br></span></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><span style="font-size:10pt;color:black"></span></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font size="6" face="verdana, sans-serif"></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font size="6" face="verdana, sans-serif"><b><span style="background-image:none;background-position:0% 0%;background-repeat:repeat"></span></b></font></p><div style="text-align:center"><p class="MsoNormal" align="center"><b><span style="line-height:107%"><font face="verdana, sans-serif" size="4">Computational
Chemistry: Filling in Experimental Blind Spots in Organometallic Systems</font><font face="Times New Roman, serif" style="font-size:12pt"><u></u><u></u></font></span></b></p></div><div style="font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><font size="6"><b><br></b></font><font size="6"><b></b></font></font><p class="MsoNormal" style="margin-top:1em;margin-bottom:1em;line-height:normal"><b><font face="verdana, sans-serif"><span style="font-size:11pt;color:black"></span></font></b></p><font face="verdana, sans-serif"><font size="6"><b></b></font><font size="6"><b><span style="font-size:12pt"></span></b></font><font size="6"><b></b></font><font size="6"><b><span style="font-size:11pt"></span></b></font></font></div><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><span style="color:black"></span></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><span style="color:black"></span></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><span style="color:black"><font face="verdana, sans-serif"><br></font></span></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><span style="color:black">TIME:</span><span style="font-size:10pt;color:black"> </span><span style="font-size:13.5pt;color:black"> <br></span><b><font size="4">3:00-4:00PM</font></b></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><br><b><span style="font-size:18pt"><span style="color:black"></span></span></b></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif"> </font></span></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;text-align:center"><font face="verdana, sans-serif" style="font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><span style="color:black">LOCATION:<br></span><font size="4" style="font-weight:bold"><span style="color:black">Join Zoom Meeting - </span></font></font><a href="https://sdsu.zoom.us/j/91071174391" title="https://SDSU.zoom.us/j/91071174391" target="_blank"><font face="verdana, sans-serif" size="4"><b>https://SDSU.zoom.us/j/91071174391</b></font></a><font face="verdana, sans-serif" style="font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><font size="4"><font color="#000000"><br></font></font><span style="font-weight:bold"><font size="4"><br></font></span></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><span style="font-size:10pt;color:black"><font face="verdana, sans-serif"> </font></span></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><span style="color:black"></span></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font face="verdana, sans-serif"><span style="color:black">SPEAKER/BIO:</span><span style="font-size:13.5pt;color:black"> </span></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;text-align:center"><font face="verdana, sans-serif" size="4"><b>Dr. Andrew Cooksy, Chemistry and Biochemistry, San Diego State University </b></font> <font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><font size="4" face="verdana, sans-serif"><b><b><span style="font-size:18pt"><span style="color:black"></span></span></b></b></font></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><b><font face="verdana, sans-serif"><span style="font-size:18pt"></span></font></b></p><p class="MsoNormal" align="center" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><span style="color:black"><font face="verdana, sans-serif"> </font></span></p><p class="MsoNormal" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><font size="2" face="verdana, sans-serif"><span style="color:black"><br></span></font></p><p class="MsoNormal" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><font size="2" face="verdana, sans-serif"><span style="color:black"><br></span></font></p><p class="MsoNormal" style="margin-top:1em;margin-bottom:1em;line-height:normal;font-size:14px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;text-align:center"><span style="color:black"><font size="2" face="verdana, sans-serif">ABSTRACT:</font></span></p></div><div dir="ltr" style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><font face="verdana, sans-serif"><br></font></div><div><div></div></div><div dir="ltr" style="color:rgba(0,0,0,0.87)"><font face="verdana, sans-serif" size="4"><span style="color:rgb(34,34,34)">Calculations employing density
functional theory (DFT) rapidly expanded from 1990 to 2000 to become by far the
most common methodology for obtaining quantum mechanical descriptions of
molecules of up to about 200 atoms.</span><span style="color:rgb(34,34,34)">
</span><span style="color:rgb(34,34,34)">Difficulties involving the lack of adequate basis sets, the complication
of high spin states, and a paucity of experimental data for training sets
limited the accurate application of DFT methods to organometallic compounds for
many years, but those difficulties appear now to have been largely
overcome.</span><span style="color:rgb(34,34,34)"> </span><span style="color:rgb(34,34,34)">This talk presents recent work
by our group on a variety of organometallic systems, in which we attempt to
reliably model properties and dynamics of the compounds that are not yet
directly accessible by experiment.</span><span style="color:rgb(34,34,34)"> </span><span style="color:rgb(34,34,34)">These
projects seek to support interpretations of the behavior of these compounds as
formulated by our collaborators in experimental groups.</span><span style="color:rgb(34,34,34)"> </span><span style="color:rgb(34,34,34)">Examples to be shown include the role of
structural deformations on a metal-organic framework in its catalytic activity
(in collaboration with SDSU chemist Jing Gu); the reaction mechanism of transition
metal catalysts in an alkene isomerization (Doug Grotjahn, SDSU); and the
spectra and relative stabilities of competitive isomers of a novel iridium
complex (Hani Amouri, Sorbonne).</span><span style="color:rgb(34,34,34)"> </span><span style="color:rgb(34,34,34)"> </span></font><span style="font-family:"Times New Roman",serif;color:rgb(34,34,34)"> </span><font face="verdana, sans-serif" size="4"> </font><font face="verdana, sans-serif" size="4"><br></font><font face="verdana, sans-serif"><br></font></div><div dir="ltr" style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><font size="4" face="verdana, sans-serif"> <br></font></div><div dir="ltr" style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><font size="4" face="verdana, sans-serif"><br></font><p class="MsoNormal" style="margin:0in 5.2pt 0.0001pt 0in;line-height:13.91px"><font face="verdana, sans-serif"><br></font></p><font size="4" face="verdana, sans-serif"></font></div><font face="verdana, sans-serif" style="font-size:14px"><font size="4"><font color="#000000">Host:</font><font color="rgba(0, 0, 0, 0.870588235294118)"> </font><font color="#000000">Jose Castillo</font></font><br></font><div style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><font size="4" face="verdana, sans-serif"><br></font></div><div style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><p class="MsoNormal" style="margin-top:1em;margin-bottom:1em;line-height:normal"><font face="verdana, sans-serif" size="4"><span style="font-weight:bold">Note:</span><span style="font-weight:bold"> </span>Videos of previous colloquium talks<span style="text-align:center"> can be seen on the CSRC website in the colloquium archive section or on the </span><a href="https://www.youtube.com/channel/UCN0ZEztlmyDqG2pm-Rle_Eg/feed" rel="nofollow" style="color:rgb(26,115,232);text-align:center" target="_blank">CSRC YouTube page here</a><span style="text-align:center">.</span></font></p><p class="MsoNormal" style="margin-top:1em;margin-bottom:1em;line-height:normal"><font face="verdana, sans-serif" size="4"><span style="text-align:center"><br></span></font></p><p class="MsoNormal" style="margin-top:1em;margin-bottom:1em;line-height:normal"><font face="verdana, sans-serif" size="4"><span style="text-align:center"><br></span></font></p></div></div>
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