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<p class="MsoTitle" style="margin:0cm;margin-bottom:.0001pt"><span style="font-size:9.0pt;font-family:"Verdana","sans-serif";color:black;font-weight:normal"><o:p> </o:p></span></p>
<p class="MsoTitle" style="margin:0cm;margin-bottom:.0001pt"><span style="font-size:18.0pt;font-family:"Verdana","sans-serif";color:black;font-weight:normal">VABILO NA INŠTITUTSKO PREDAVANJE / INVITATION TO THE INSTITUTE LECTURE<o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><b><span style="font-size:12.0pt;font-family:"Verdana","sans-serif""><o:p> </o:p></span></b></p>
<p class="MsoNormal" align="center" style="text-align:center"><b><span style="font-size:20.0pt;font-family:"Verdana","sans-serif"">Prof. Juergen Eckert</span></b><i><span style="font-size:12.0pt;font-family:"Calibri","sans-serif"">
</span></i><i><span lang="CA" style="font-size:12.0pt;font-family:"Calibri","sans-serif""><o:p></o:p></span></i></p>
<p class="MsoNormal" align="center" style="text-align:center"><i><span lang="EN-US" style="font-size:12.0pt;font-family:"Calibri","sans-serif""><o:p> </o:p></span></i></p>
<p class="MsoNormal" align="center" style="text-align:center"><i><span lang="EN-US" style="font-size:12.0pt;font-family:"Calibri","sans-serif"">Department of Chemistry, University of South Florida, Tampa, Fl. 33620, USA<o:p></o:p></span></i></p>
<p class="MsoNormal" align="center" style="text-align:center"><i><span lang="EN-US" style="font-size:12.0pt;font-family:"Calibri","sans-serif""><o:p> </o:p></span></i></p>
<p class="MsoNormal" align="center" style="text-align:center;line-height:150%"><b><span style="font-size:16.0pt;line-height:150%;font-family:"Verdana","sans-serif"">petek / Friday, 29. 05. 2015, ob / at 11:00<o:p></o:p></span></b></p>
<h6 style="margin:0cm;margin-bottom:.0001pt"><span lang="EN-GB">v Preglovi seminarski sobi
</span><span lang="EN-GB" style="mso-fareast-language:EN-US">/ Pregl Lecture room at the Pregl Research Centre, National Institute of Chemistry, Hajdrihova 19, Ljubljana
<o:p></o:p></span></h6>
<p class="MsoTitle" style="margin:0cm;margin-bottom:.0001pt"><span lang="EN-GB" style="font-size:14.0pt;mso-fareast-language:EN-US;font-weight:normal"><o:p> </o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center;line-height:150%"><b><span lang="EN-GB" style="font-size:14.0pt;line-height:150%;font-family:"Verdana","sans-serif";color:#993366">Potential Energy Surfaces for Hydrogen in Porous Materials Probed
by Rotational Tunneling Spectroscopy <o:p></o:p></span></b></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-US" style="font-size:8.0pt;font-family:"Calibri","sans-serif""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-US" style="font-size:12.0pt;font-family:"Calibri","sans-serif"">A detailed knowledge of the interactions responsible for binding hydrogen molecules in porous materials is essential for any further
improvements of their hydrogen storage properties. Characterization of H<sub>2</sub> adsorption is almost exclusively carried by thermodynamic measurements, which only give average properties for all the sites occupied by H<sub>2</sub> molecules at a particular
loading. One of the few molecular level experimental probes available is that of the observation of transitions between the hindered rotor energy levels of the adsorbed H<sub>2</sub> by inelastic neutron scattering spectroscopy. The lowest of these transitions
may be described as rotational tunneling, and its observation provides extraordinarily fine detail on the interaction of molecular hydrogen with porous host materials, particularly when analyzed in conjunction with computational analysis on the potential energy
surfaces, which govern the H<sub>2</sub> quantum rotations. <o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-US" style="font-size:12.0pt;font-family:"Calibri","sans-serif"">We have carried out an extensive series of computational studies on H<sub>2</sub> in several MOF’s employing a general purpose materials
sorption potential along with explicit many-body polarization interactions. The latter assisted in the determination of the binding sites through the distribution of the induced dipoles that led to strong adsorbate interactions, and was crucial in obtaining
an accurate representation of the observed rotational transition frequencies. The results of our systematic spectroscopic and computational studies on a large number of porous materials provide detailed information on the effectiveness of hydrogen binding
at different types of sites, and thereby could give direction for efforts in the synthesis of new materials with improved hydrogen interactions with hybrid porous materials.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-US" style="font-size:12.0pt;font-family:"Calibri","sans-serif"">This talk is based on a collaboration with Tony Pham of USF.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-GB" style="font-size:8.0pt;font-family:"Arial","sans-serif";color:#333333"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-GB" style="font-size:8.0pt;font-family:"Arial","sans-serif";color:#333333"><o:p> </o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Arial","sans-serif";mso-fareast-language:SL">Vljudno vabljeni! / Kindly invited!<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"Verdana","sans-serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="FR" style="font-size:11.0pt;font-family:"Calibri","sans-serif""><o:p> </o:p></span></p>
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