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align=center><A name=OLE_LINK2><STRONG><SPAN lang=ES-AR
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size=3>Seminarios del Dpto. de Química Inorgánica, Analítica y Química Física /
INQUIMAE</FONT></SPAN></STRONG></A><SPAN style="mso-bookmark: OLE_LINK2"><SPAN
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Universidad de Buenos Aires</SPAN></STRONG></SPAN><SPAN
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href="http://www.qi.fcen.uba.ar/es"><FONT size=3><SPAN
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style="FONT-FAMILY: Arial; mso-ansi-language: ES-AR">http://www.qi.fcen.uba.ar/es</SPAN></B></SPAN><SPAN
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lang=ES-AR
style="COLOR: black; FONT-FAMILY: Arial; mso-ansi-language: ES-AR"> 2006</SPAN></STRONG></SPAN><SPAN
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style="FONT-SIZE: 14pt; COLOR: black; FONT-FAMILY: Arial; mso-ansi-language: ES-AR">Lunes
24 de Julio, 13.00h</SPAN></STRONG></SPAN><SPAN
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style="COLOR: black; FONT-FAMILY: Arial; mso-ansi-language: ES-AR"><BR><STRONG><SPAN
style="FONT-FAMILY: Arial"><FONT size=3>Aula Seminarios, DQIAyQF-
INQUIMAE<o:p></o:p></FONT></SPAN></STRONG></SPAN></B></SPAN></P>
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style="COLOR: black; FONT-FAMILY: Arial; mso-ansi-language: ES-AR"><FONT
size=3>Ciudad Universitaria, Pab. II, Piso 3</FONT></SPAN></STRONG></SPAN><SPAN
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align=center><SPAN style="mso-bookmark: OLE_LINK2"><SPAN lang=ES-AR
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style="mso-bidi-font-weight: normal"><SPAN lang=ES-AR
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<P class=MsoNormal
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align=center><SPAN style="mso-bookmark: OLE_LINK2"><B
style="mso-bidi-font-weight: normal"><SPAN lang=EN-GB
style="FONT-SIZE: 14pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Prof.
Nicola Marzari</SPAN></B></SPAN></P>
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align=center><SPAN style="mso-bookmark: OLE_LINK2"><SPAN lang=EN-GB
style="FONT-SIZE: 14pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Department
of Materials Science and Engineering<BR>Massachusetts Institute of
Technology<SPAN style="COLOR: black"><o:p></o:p></SPAN></SPAN></SPAN></P>
<H2 style="MARGIN: 0cm 0cm 0pt"><SPAN style="mso-bookmark: OLE_LINK2"><SPAN
style="FONT-SIZE: 12pt; mso-bidi-font-size: 10.0pt"><o:p><EM><FONT
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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"
align=center><SPAN style="mso-bookmark: OLE_LINK2"><SPAN lang=EN-GB
style="FONT-SIZE: 16pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB"><STRONG>"Excited
states in transition-metal complexes: </STRONG></SPAN></SPAN><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN lang=EN-GB
style="FONT-SIZE: 16pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB"><STRONG>from
electron-transfer reactions to biomimetic catalysis"</STRONG></SPAN></SPAN><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><BR><BR><BR></SPAN></SPAN><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN lang=EN-GB
style="FONT-FAMILY: Arial; mso-ansi-language: EN-GB"><FONT size=3>A general
approach to calculate the free energy surfaces for electron-transfer reactions
is presented, based on first-principles molecular dynamics of the active centers
and their surrounding medium.The excitation energy corresponding to the transfer
of an electron at any given ionic configuration (the Marcus energy gap) is
accurately assessed within ground-state density-functional theory via a novel
penalty functional for oxidation-reduction reactions that appropriately acts on
the electronic degrees of freedom alone. The self-interaction error intrinsic to
common exchange-correlation functionals is also corrected by the same penalty
functional. The diabatic free-energy surfaces are then constructed from umbrella
sampling on large ensembles of configurations. As a paradigmatic case study, the
self-exchange reaction between ferrous and ferric ions in water is studied in
detail, but this same formalism applies to a wide variety of reaction, from
electron-transfer in photosynthesis to optical absorption under the conditions
of intervalence charge transfer.<BR><BR>Finally, we'll highlight the importance
of generalized, selfconsistent GGA+U approaches in describing spin
multiplicities and potential energy surfaces in catalytic reactions involving
transition-metal complexes<o:p></o:p></FONT></SPAN></SPAN></P>
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style="FONT-FAMILY: Arial; mso-ansi-language: ES-AR"><o:p><FONT
size=3> </FONT></o:p></SPAN></SPAN></P>
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style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-FAMILY: Arial"><o:p><FONT
size=3> </FONT></o:p></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm -4.05pt 0pt 0cm; TEXT-ALIGN: center"
align=center><SPAN style="mso-bookmark: OLE_LINK2"><SPAN
style="FONT-FAMILY: 'ITC Zapf Dingbats'; mso-bidi-font-family: Arial"><FONT
size=3>iiiii</FONT></SPAN></SPAN><SPAN
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