From chemistry-request@ccl.net Thu Nov 11 18:27:03 2004
Received: from ultra.chem.ucsb.edu (ultra.chem.ucsb.edu [128.111.114.119])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id iABNR0Xj017918
	for <chemistry<<at>>www.ccl.net>; Thu, 11 Nov 2004 18:27:00 -0500
Received: by ultra.chem.ucsb.edu (Postfix)
	id ACDFB50295; Thu, 11 Nov 2004 15:40:06 -0800 (PST)
Delivered-To: grcomet-05<<at>>chem.ucsb.edu
Received: from localhost (localhost [127.0.0.1])
	by ultra.chem.ucsb.edu (Postfix) with ESMTP
	id EDBEC50297; Thu, 11 Nov 2004 15:39:58 -0800 (PST)
Received: from ultra.chem.ucsb.edu ([127.0.0.1])
 by localhost (ultra [127.0.0.1]) (amavisd-new, port 10024) with ESMTP
 id 08225-08; Thu, 11 Nov 2004 15:39:26 -0800 (PST)
Received: from [128.111.114.185] (c114d185.chem.ucsb.edu [128.111.114.185])
	by ultra.chem.ucsb.edu (Postfix) with ESMTP
	id 2447A50290; Thu, 11 Nov 2004 15:39:23 -0800 (PST)
Message-ID: <4193F82A.2040800<<at>>chem.ucsb.edu>
Date: Thu, 11 Nov 2004 15:39:22 -0800
From: Alec Wodtke <wodtke<<at>>chem.ucsb.edu>
User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.2) Gecko/20040804 Netscape/7.2 (ax)
X-Accept-Language: en-us, en
MIME-Version: 1.0
To: Alec Wodtke <wodtke<<at>>chem.ucsb.edu>
Subject: Final Announcement for the Gordon Research Conference on Molecular
 Energy Transfer- Buellton CA Jan. 8-14 2005
Content-Type: multipart/alternative;
 boundary="------------030706070702030807090001"
X-Virus-Scanned: by amavisd-new
X-Spam-Status: No, hits=5.6 required=7.5 tests=HTML_50_60,HTML_MESSAGE,
	HTML_TITLE_EMPTY,MK_BAD_HTML_02,MY_HTML_OBFU,NO_RDNS2 autolearn=no 
	version=2.61
X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on 
	servernd.ccl.net

This is a multi-part message in MIME format.
--------------030706070702030807090001
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 8bit

Final ANNOUNCEMENT FOR 2005 GORDON RESEARCH CONFERENCE ON MOLECULAR 
ENERGY TRANSFER (GRCOMET):

<>The 2005 GRCOMET will take place January 9-14 at the Rancho Santa 
Barbara Marriott in Buellton, CA (north of Santa Barbara).  This meeting 
has alternated with the European conference on molecular energy transfer 
(COMET).  Application information can be found at 
www.grc.org/programs/2005/molenerg.htm 
<http://www.grc.org/programs/2005/molenerg.htm>.  A vision statement and 
speakers list with titles follows.   <>

Understanding the flow of energy within and between molecules is 
essential to the development of a fundamental understanding of the 
nature of all chemical processes. Furthermore, the deepest understanding 
can be achieved when phenomena are dealt with at the molecular level, 
connecting quantum-state, time-resolved and other modern methods of 
experimentation to ab initio theoretical study. The Gordon Research 
Conference on Molecular Energy Transfer will bring scientists together 
concerned with a wide variety of interests spanning chemistry, physics 
and biology, yet unified by the idea that developing a molecular picture 
of chemical dynamics is a central goal of their endeavors. An important 
aspect of this field is the fact that nearly every forefront topic of 
inquiry is well represented by experimental and theoretical advances. 
Topics of interest to this community are remarkably diverse, as the 
emphasis on deriving fundamental understanding often leads to insights 
in real world phenomena or even development of novel technologies.

The Gordon Conference will highlight a variety of areas of study in 
molecular energy transfer, including: energy transfer in extreme 
conditions; in clusters; with electrons and ions; at 
interfaces; simulations of natural processes; photochemistry; reaction 
dynamics.  There will also be a special session looking at exporting 
basic science for societal needs, which will include talks by Kim 
Prather; Sir Harry Kroto and Franz Hillenkamp. Prof Yuan T. Lee will be 
giving a keynote lecture as part of the Thursday evening session. A full 
Speakers List Follows.

  <>Speakers List and Titles

Ludger Woeste (Free University Berlin) "The role of charges in the 
dynamics of noble metal clusters."

Carl Lineberger (Joint Institute for Laboratory Astrophysics/University 
of Colorado), "Time Resolved, Mode Specific Studies of Energy Flow in 
Size-Selected Cluster Anions"

Joel Bowman (Emory University) "Questioning our assumptions about 
chemical reactions"

Sharon Hammes-Schiffer (Pennsylvania State University) "Hydrogen tunneling and protein motion in enzyme reactions"

David Clary (University of Oxford, UK) "Quantum simulation of bio-molecules"

Ken Jordan (University of Pittsburgh) "Characterization of Clathrate-type Water Clusters."

Sir Harry Kroto (University of Sussex, UK) "Mechanisms of Nanostructure 
Assembly"

Kim Prather (University of California San Diego) "What can we learn 
about our environment by measuring one particle at a time?"

Franz Hillenkamp (University of M|nster), "The molecular age in medicine and biology:

The challenge of how to measure what we need to know"

Hanna Reisler (University of Southern California) "Predissociation in 
clusters and covalently bound dimers".

Richard Loomis (Washington University) "Probing the influences of 
intermolecular energy on rare gas-dihalogen half-collision dynamics".

Mike Duncan (University of Georgia) "Energy Accommodation in Cluster Cations".  

Mark Johnson (Yale University) "Spectroscopic studies of strongly shared protons in water clusters"

Jeremy Hutson (University of Durham, UK), "Cold molecules and their 
collisions".

Roger Miller (University of North Carolina Chapel Hill) "Energy transfer 
in extreme conditions (Low Temperature).

Marcel Drabbels (Ecole Polytechnique Federale de Lausanne, Switzerland), 
"Imaging the Energy Transfer in Liquid Helium Droplets"

Gerard Meijer (Fritz Haber Institute, Berlin) "Manipulation of molecules 
with electric fields".

John Hepburn (University of British Columbia) "Understanding radicals: reactions, spectroscopy, and photofragmentation"

Xueming Yang (Dalian Institute of Chemical Physics, Peoples Republic of 
China), "State-to-state Inelastic and Reactive Scatterings of Rydberg 
H-atom with H2 molecules: The Validity of The Fermi Model"

Theo Kitsopoulos (Foundation for Research and Technology - Hellas, Krete) Novel Applications of slice imaging to Molecular Photodissociation and State Resolved Chemical Reactions

Anna Krylov (University of Southern California) "Accurate Thermochemistry for Open-Shell Species: Brute force or a smart shortcut?"

Bret Jackson (University of Massachusetts Amherst), "Molecule-Substrate 
Energy Transfer during Gas-Surface Collisions."

Dennis Jacobs (University of Notre Dame) "Inelastic Ion/Surface 
Collisions at Hyperthermal Energies"

Rainer Beck (Ecole Polytechnique Federale de Lausanne, Switzerland) 
"Mode Specific Chemisorption of Methane on Nickel"

Piergiorgio Casavecchia (University of Perugia, Italy) "Recent progress in crossed molecular beam reactive scattering"

Tim Minton (Montana State University) "Hyperthermal Reactions of O(3P) 
with Hydrogen and Alkanes"

Rex Skodje (Institute of Atomic and Molecular Science, Taiwan) "The Product State Distribution of Chemical Reactions: The Imprint of the Transition State"

Floyd Davis (Cornell University) "Dynamics of C-H and C-C Bond 
Activation by Transition Metal Atoms and Complexes"

<>Yuan T. Lee (Institute of Atomic and Molecular Science, Taiwan) 
"Intramolecular Energy Transfer and Unimolecular Dissociations - A 
Historical Perspective."

 

 

-- 
Prof. Alec M. Wodtke - Chair
Department of Chemistry and Biochemistry
Mail Code 9510
University of California
Santa Barbara, CA 93106-9510
USA

+001 (805) 893 2056 (voice - Chair's Office)
+001 (805) 893 8085 (voice - Laboratory Office)
+001 (805) 893 4120 (fax)
+001 (805) 893 7653 (confidential fax)

wodtke<<at>>chem.ucsb.edu
www2.chem.ucsb.edu/~wodtkelab/


--------------030706070702030807090001
Content-Type: text/html; charset=us-ascii
Content-Transfer-Encoding: 7bit

<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
  <meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
  <title></title>
</head>
<body bgcolor="#ffffff" text="#000000">
<p class="MsoNormal">Final ANNOUNCEMENT FOR 2005 GORDON RESEARCH
CONFERENCE ON MOLECULAR ENERGY TRANSFER (GRCOMET):<br>
</p>
<><span style="font-size: 11pt;">The 2005 GRCOMET
will&nbsp;take place&nbsp;January 9-14 at&nbsp;the Rancho Santa Barbara
Marriott in </span><st1:place><st1:City><span style="font-size: 11pt;">Buellton</span></st1:City><span
 style="font-size: 11pt;">, </span><st1:State><span
 style="font-size: 11pt;">CA</span></st1:State></st1:place><span
 style="font-size: 11pt;"> (north of </span><st1:City><st1:place><span
 style="font-size: 11pt;">Santa Barbara</span></st1:place></st1:City><span
 style="font-size: 11pt;">).&nbsp; This meeting has alternated with the
European
conference on molecular energy transfer (COMET).&nbsp; Application
information can
be found at <a href="http://www.grc.org/programs/2005/molenerg.htm">www.grc.org/programs/2005/molenerg.htm</a>.&nbsp;
A vision statement and speakers list with titles follows. <o:p></o:p></span></>&nbsp;
<><span style="font-size: 11pt;"><br>
<br>
Understanding
the flow of energy within and between molecules is essential to the
development
of a fundamental understanding of the nature of all chemical processes.
Furthermore, the deepest understanding can be achieved when phenomena
are dealt
with at the molecular level, connecting quantum-state, time-resolved
and other
modern methods of experimentation to <i>ab initio</i> theoretical
study. The
Gordon Research Conference on Molecular Energy Transfer will bring
scientists
together concerned with a wide variety of interests spanning chemistry,
physics
and biology, yet unified by the idea that developing a molecular
picture of
chemical dynamics is a central goal of their endeavors. An important
aspect of
this field is the fact that nearly every forefront topic of inquiry is
well
represented by experimental <i>and</i> theoretical advances. Topics of
interest
to this community are remarkably diverse, as the emphasis on deriving
fundamental understanding often leads to insights in real world
phenomena or even
development of novel technologies. <o:p></o:p></span></>
<p class="MsoNormal"><span style="font-size: 11pt;">The Gordon
Conference will
highlight a variety of areas of study in molecular energy transfer,
including:
energy transfer in extreme conditions; in clusters; with electrons and
ions; at
interfaces;&nbsp;simulations of natural processes; photochemistry; reaction
dynamics.&nbsp; There will also be a special session looking at exporting
basic
science for societal needs, which will include talks by Kim Prather;
Sir Harry
Kroto and Franz <span class="spelle">Hillenkamp. Prof Yuan T.&nbsp;Lee will
be
giving a keynote lecture as part of the Thursday evening session. A
full
Speakers List Follows.<o:p></o:p></span></span></p>
&nbsp;
<><span style="font-size: 11pt;"><o:p></o:p></span><b><u><span
 style="font-size: 11pt; font-family: Arial;">Speakers
List and Titles<o:p></o:p></span></u></b></>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Ludger
Woeste</span></b><span style="font-size: 11pt; font-family: Arial;">
(Free University
</span><st1:State><st1:place><span
 style="font-size: 11pt; font-family: Arial;">Berlin</span></st1:place></st1:State><span
 style="font-size: 11pt; font-family: Arial;">) &#8220;The role of charges in
the
dynamics of noble metal clusters.&#8221;<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Carl
Lineberger</span></b><span style="font-size: 11pt; font-family: Arial;">
(Joint
Institute for Laboratory Astrophysics/University of </span><st1:State><st1:place><span
 style="font-size: 11pt; font-family: Arial;">Colorado</span></st1:place></st1:State><span
 style="font-size: 11pt; font-family: Arial;">), "Time Resolved, Mode
Specific Studies of Energy Flow in Size-Selected Cluster Anions"<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Joel
Bowman</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Emory</span></st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Questioning our
assumptions
about chemical reactions"<o:p></o:p></span></p>
<pre><b><span style="font-size: 11pt; font-family: Arial;">Sharon Hammes-Schiffer</span></b><span
 style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Pennsylvania</span></st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">State</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Hydrogen tunneling and protein motion in enzyme reactions"</span><o:p></o:p></pre>
<pre><b><span style="font-size: 11pt; font-family: Arial;">David Clary</span></b><span
 style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:City><span
 style="font-size: 11pt; font-family: Arial;">University of Oxford</span></st1:City><span
 style="font-size: 11pt; font-family: Arial;">, </span><st1:country-region><span
 style="font-size: 11pt; font-family: Arial;">UK</span></st1:country-region></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) &#8220;Quantum simulation of bio-molecules&#8221;<o:p></o:p></span></pre>
<pre><b><span style="font-size: 11pt; font-family: Arial;">Ken Jordan </span></b><span
 style="font-size: 11pt; font-family: Arial;">(</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Pittsburgh</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) &#8220;</span><span
 style="font-size: 11pt; font-family: Arial;">Characterization of Clathrate-type Water Clusters.&#8221;</span><o:p></o:p></pre>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Sir
Harry Kroto</span></b><span style="font-size: 11pt; font-family: Arial;">
(</span><st1:place><st1:City><span
 style="font-size: 11pt; font-family: Arial;">University of Sussex</span></st1:City><span
 style="font-size: 11pt; font-family: Arial;">, </span><st1:country-region><span
 style="font-size: 11pt; font-family: Arial;">UK</span></st1:country-region></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) &#8220;Mechanisms of
Nanostructure
Assembly&#8221;<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Kim
Prather</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">California San Diego</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) &#8220;What can we learn
about our
environment by measuring one particle at a time?&#8221;<o:p></o:p></span></p>
<pre><b><span style="font-size: 11pt; font-family: Arial;">Franz Hillenkamp</span></b><span
 style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">M&uuml;nster</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;">), "The molecular age in medicine and biology:<o:p></o:p></span></pre>
<pre><span style="font-size: 11pt; font-family: Arial;">The challenge of how to measure what we need to know&#8221;</span><span
 style="font-size: 11pt;"><o:p></o:p></span></pre>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Hanna
Reisler</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Southern California</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) &#8220;Predissociation in
clusters and
covalently bound dimers&#8221;.<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Richard
Loomis</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Washington</span></st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Probing the influences
of
intermolecular energy on rare gas-dihalogen half-collision dynamics".<o:p></o:p></span></p>
<pre><b style=""><span style="font-size: 11pt; font-family: Arial;">Mike Duncan </span></b><span
 style="font-size: 11pt; font-family: Arial;">(</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Georgia</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Energy Accommodation in Cluster Cations". <b><span
 style="">&nbsp;</span><o:p></o:p></b></span></pre>
<pre><b><span style="font-size: 11pt; font-family: Arial;">Mark Johnson</span></b><span
 style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Yale</span></st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Spectroscopic studies of strongly shared protons in water clusters"</span><o:p></o:p></pre>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Jeremy
Hutson</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:City><span
 style="font-size: 11pt; font-family: Arial;">University of Durham</span></st1:City><span
 style="font-size: 11pt; font-family: Arial;">, </span><st1:country-region><span
 style="font-size: 11pt; font-family: Arial;">UK</span></st1:country-region></st1:place><span
 style="font-size: 11pt; font-family: Arial;">), "Cold molecules and
their
collisions".<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Roger
Miller</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">North Carolina Chapel Hill</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Energy transfer in
extreme
conditions (Low Temperature).<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Marcel
Drabbels</span></b><span style="font-size: 11pt; font-family: Arial;">
(Ecole
Polytechnique Federale de Lausanne, </span><st1:country-region><st1:place><span
 style="font-size: 11pt; font-family: Arial;">Switzerland</span></st1:place></st1:country-region><span
 style="font-size: 11pt; font-family: Arial;">), "Imaging the Energy
Transfer
in Liquid Helium Droplets"<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Gerard
Meijer</span></b><span style="font-size: 11pt; font-family: Arial;">
(Fritz Haber
Institute, </span><st1:State><st1:place><span
 style="font-size: 11pt; font-family: Arial;">Berlin</span></st1:place></st1:State><span
 style="font-size: 11pt; font-family: Arial;">) "Manipulation of
molecules
with electric fields".<o:p></o:p></span></p>
<pre><b><span style="font-size: 11pt; font-family: Arial;">John Hepburn</span></b><span
 style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">British Columbia</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) &#8220;Understanding radicals: reactions, spectroscopy, and photofragmentation&#8221;</span><o:p></o:p></pre>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Xueming
Yang</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:City><st1:place><span
 style="font-size: 11pt; font-family: Arial;">Dalian</span></st1:place></st1:City><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">Institute</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Chemical Physics</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;">, </span><st1:place><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Peoples</span></st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">Republic</span></st1:PlaceType></st1:place><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:country-region><st1:place><span
 style="font-size: 11pt; font-family: Arial;">China</span></st1:place></st1:country-region><span
 style="font-size: 11pt; font-family: Arial;">), "State-to-state
Inelastic
and Reactive Scatterings of Rydberg H-atom with H<sub>2</sub>
molecules: The
Validity of The Fermi Model"<o:p></o:p></span></p>
<pre><b><span style="font-size: 11pt; font-family: Arial;">Theo Kitsopoulos</span></b><span
 style="font-size: 11pt; font-family: Arial;"> (Foundation for Research and Technology - </span><st1:place><span
 style="font-size: 11pt; font-family: Arial;">Hellas</span></st1:place><span
 style="font-size: 11pt; font-family: Arial;">, Krete) Novel Applications of slice imaging to Molecular Photodissociation and State Resolved Chemical Reactions<o:p></o:p></span></pre>
<pre><b><span style="font-size: 11pt; font-family: Arial;">Anna Krylov</span></b><span
 style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Southern California</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Accurate Thermochemistry for Open-Shell Species: Brute force or a smart shortcut?"<o:p></o:p></span></pre>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Bret
Jackson</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Massachusetts</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:City><st1:place><span
 style="font-size: 11pt; font-family: Arial;">Amherst</span></st1:place></st1:City><span
 style="font-size: 11pt; font-family: Arial;">), &#8220;Molecule-Substrate
Energy
Transfer during Gas-Surface Collisions.&#8221;<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Dennis
Jacobs</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> of </span><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Notre</span></st1:PlaceName></st1:place><span
 style="font-size: 11pt; font-family: Arial;"> Dame) </span><span
 style="font-size: 9pt; font-family: Verdana;">&#8220;</span><span
 style="font-size: 11pt; font-family: Arial;">Inelastic Ion/Surface
Collisions at Hyperthermal
Energies&#8221;<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Rainer
Beck</span></b><span style="font-size: 11pt; font-family: Arial;">
(Ecole
Polytechnique Federale de Lausanne, </span><st1:country-region><st1:place><span
 style="font-size: 11pt; font-family: Arial;">Switzerland</span></st1:place></st1:country-region><span
 style="font-size: 11pt; font-family: Arial;">) "Mode Specific
Chemisorption
of Methane on Nickel"<o:p></o:p></span></p>
<pre><b><span style="font-size: 11pt; font-family: Arial;">Piergiorgio Casavecchia</span></b><span
 style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:City><span
 style="font-size: 11pt; font-family: Arial;">University of Perugia</span></st1:City><span
 style="font-size: 11pt; font-family: Arial;">, </span><st1:country-region><span
 style="font-size: 11pt; font-family: Arial;">Italy</span></st1:country-region></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Recent progress in crossed molecular beam reactive scattering"</span><span
 style="font-size: 11pt;"><o:p></o:p></span></pre>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Tim
Minton</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Montana</span></st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">State</span></st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) &#8220;Hyperthermal Reactions
of O(<sup>3</sup>P)
with Hydrogen and Alkanes&#8221;<o:p></o:p></span></p>
<pre><b><span style="font-size: 11pt; font-family: Arial;">Rex Skodje</span></b><span
 style="font-size: 11pt; font-family: Arial;"> (Institute of Atomic and Molecular </span><st1:place><st1:City><span
 style="font-size: 11pt; font-family: Arial;">Science</span></st1:City><span
 style="font-size: 11pt; font-family: Arial;">, </span><st1:country-region><span
 style="font-size: 11pt; font-family: Arial;">Taiwan</span></st1:country-region></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) &#8220;The </span><st1:place><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Product</span></st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">State</span></st1:PlaceType></st1:place><span
 style="font-size: 11pt; font-family: Arial;"> Distribution of Chemical Reactions: The Imprint of the </span><st1:place><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Transition</span></st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">State</span></st1:PlaceType></st1:place><span
 style="font-size: 11pt; font-family: Arial;">&#8221;<o:p></o:p></span></pre>
<p class="MsoNormal"><b><span
 style="font-size: 11pt; font-family: Arial;">Floyd
Davis</span></b><span style="font-size: 11pt; font-family: Arial;"> (</span><st1:place><st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;">Cornell</span></st1:PlaceName><span
 style="font-size: 11pt; font-family: Arial;"> </span><st1:PlaceType><span
 style="font-size: 11pt; font-family: Arial;">University</span></st1:PlaceType></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Dynamics of C-H and
C-C Bond
Activation by Transition Metal Atoms and Complexes"<o:p></o:p></span></p>
<><span style="font-size: 11pt; font-family: Arial;"><o:p></o:p></span><b><span
 style="font-size: 11pt; font-family: Arial;">Yuan T.
Lee</span></b><span style="font-size: 11pt; font-family: Arial;">
(Institute of
Atomic and Molecular </span><st1:place><st1:City><span
 style="font-size: 11pt; font-family: Arial;">Science</span></st1:City><span
 style="font-size: 11pt; font-family: Arial;">, </span><st1:country-region><span
 style="font-size: 11pt; font-family: Arial;">Taiwan</span></st1:country-region></st1:place><span
 style="font-size: 11pt; font-family: Arial;">) "Intramolecular Energy
Transfer and Unimolecular Dissociations - A Historical Perspective."<o:p></o:p></span></>
<p class="MsoNormal"><o:p>&nbsp;</o:p></p>
<p class="MsoNormal"><o:p>&nbsp;</o:p></p>
<pre class="moz-signature" cols="72">-- 
Prof. Alec M. Wodtke - Chair
Department of Chemistry and Biochemistry
Mail Code 9510
University of California
Santa Barbara, CA 93106-9510
USA

+001 (805) 893 2056 (voice - Chair's Office)
+001 (805) 893 8085 (voice - Laboratory Office)
+001 (805) 893 4120 (fax)
+001 (805) 893 7653 (confidential fax)

<a class="moz-txt-link-abbreviated" href="mailto:wodtke<<at>>chem.ucsb.edu">wodtke<<at>>chem.ucsb.edu</a>
www2.chem.ucsb.edu/~wodtkelab/
</pre>
</body>
</html>

--------------030706070702030807090001--


From chemistry-request@ccl.net Fri Nov 12 07:16:51 2004
Received: from mar.qf.ub.es (mar.qf.ub.es [161.116.73.101])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id iACCGoXj012390
	for <chemistry=at=ccl.net>; Fri, 12 Nov 2004 07:16:50 -0500
Received: from [127.0.0.1] (stefan.qf.ub.es [161.116.73.181])
	by mar.qf.ub.es (Postfix) with ESMTP id 5F61DFA8B4
	for <chemistry=at=ccl.net>; Fri, 12 Nov 2004 13:27:51 +0100 (CET)
Message-ID: <4194ACCB.7020105=at=qf.ub.es>
Date: Fri, 12 Nov 2004 13:30:03 +0100
From: Stefan Bromley <s.bromley=at=qf.ub.es>
User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.7.3) Gecko/20040910
X-Accept-Language: en-us, en
MIME-Version: 1.0
To: chemistry=at=ccl.net
Subject: Full HF-exchange functionals?
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61
X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on 
	servernd.ccl.net

Dear CCL,

does anyone know of examples of  the usage of functionals comprising of 
E_x=full HF exchange and E_c=LYP (or other non-mixed correlation 
functional) - not as in the BHLYP functionals where only half of the E_x 
is HF exchange. In particular I am interested in excited molecular systems.

Many thanks,

Stefan



From chemistry-request@ccl.net Sun Nov 14 03:43:24 2004
Received: from turmiel.ch.uj.edu.pl (turmiel.ch.uj.edu.pl [149.156.71.252])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAE8hLhd011376
	for <chemistry_at_ccl.net>; Sun, 14 Nov 2004 03:43:23 -0500
Received: from turmiel.ch.uj.edu.pl (localhost.localdomain [127.0.0.1])
	by turmiel.ch.uj.edu.pl (8.12.8/8.12.8) with ESMTP id iAE8v44B027833
	(version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NO);
	Sun, 14 Nov 2004 09:57:04 +0100
From: makowskm_at_chemia.uj.edu.pl
Received: (from apache@localhost)
	by turmiel.ch.uj.edu.pl (8.12.8/8.12.8/Submit) id iAE8v3mh027831;
	Sun, 14 Nov 2004 09:57:03 +0100
X-Authentication-Warning: turmiel.ch.uj.edu.pl: apache set sender to makowskm_at_chemia.uj.edu.pl using -f
Received: from 83.29.103.174
        (SquirrelMail authenticated user makowskm)
        by mail.ch.uj.edu.pl with HTTP;
        Sun, 14 Nov 2004 09:57:03 +0100 (CET)
Message-ID: <1224.83.29.103.174.1100422623.squirrel_at_mail.ch.uj.edu.pl>
Date: Sun, 14 Nov 2004 09:57:03 +0100 (CET)
Subject: Re: CCL:Full HF-exchange functionals?
To: <s.bromley_at_qf.ub.es>
In-Reply-To: <4194ACCB.7020105_at_qf.ub.es>
References: <4194ACCB.7020105_at_qf.ub.es>
X-Priority: 3
Importance: Normal
Cc: <chemistry_at_ccl.net>
X-Mailer: SquirrelMail (version 1.2.11)
MIME-Version: 1.0
Content-Type: text/plain; charset=iso-8859-2
Content-Transfer-Encoding: 8bit
X-Virus-Scanned: by amavisd-new
X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no 
	version=2.61
X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on 
	servernd.ccl.net


> Dear CCL,
>
> does anyone know of examples of  the usage of functionals comprising of
> E_x=full HF exchange and E_c=LYP (or other non-mixed correlation
> functional) - not as in the BHLYP functionals where only half of the E_x
>  is HF exchange. In particular I am interested in excited molecular
> systems.
>
> Many thanks,
>
> Stefan

In Gaussian, for example, you may define such a functional for the
calculation. As far as my, not very extensive, checks revealed those
functionals are by far worse then both non-hybrid and hybrid (like B3LYP)
ones when you made TD DFT. It is especially true for higher excited
states.

Yours,
Marcin Makowski


-- 
Dr Marcin Makowski
Jagiellonian University
Department of Theoretical Chemistry
email:makowskm_at_chemia.uj.edu.pl
homepage:www.chemia.uj.edu.pl/~makowskm (only in Polish for the time being)




From chemistry-request@ccl.net Sun Nov 14 10:00:17 2004
Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAEF0Ghd017509
	for <CHEMISTRY$at$ccl.net>; Sun, 14 Nov 2004 10:00:17 -0500
Received: from mserv.itpa.lt (localhost [127.0.0.1])
	by mserv.itpa.lt (8.12.11/8.12.11) with ESMTP id iAEFE1Il019000
	for <CHEMISTRY$at$ccl.net>; Sun, 14 Nov 2004 17:14:01 +0200 (EET)
	(envelope-from tamulis$at$mserv.itpa.lt)
Received: from localhost (tamulis@localhost)
	by mserv.itpa.lt (8.12.11/8.12.11/Submit) with ESMTP id iAEFDvav018997
	for <CHEMISTRY$at$ccl.net>; Sun, 14 Nov 2004 17:14:01 +0200 (EET)
	(envelope-from tamulis$at$mserv.itpa.lt)
Date: Sun, 14 Nov 2004 17:13:57 +0200 (EET)
From: Arvydas Tamulis <tamulis$at$mserv.itpa.lt>
To: CHEMISTRY$at$ccl.net
Subject: Experimental data of sensitizers 
Message-ID: <20041114170757.Y15759$at$mserv.itpa.lt>
MIME-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed

Dear Colleagues,

Would you please to give any experimental data of sensitizers:

(1) 1,4-bis(N,N-dimethylamino)naphthalene
(2) 1,4-dihydroquinoxaline
(3) 7,8-dimethylisoalloxazine

I am in particular interesting about spectra of these compunds but also 
should be useful all the experimental data that might be compared with my
quantum chemical simulations.
Sorry, that I am disturbing you but we still in Lithuania do not have free
access to data of chemical derivatives and our institution budget is small.

Thank you in advance.
Regards,
Arvydas Tamulis


From chemistry-request@ccl.net Sun Nov 14 12:39:38 2004
Message-ID: <300433224.19730^at^nankai.edu.cn>
From: nkwjg^at^nankai.edu.cn
To: jlabanow^at^nd.edu
Date: Sun, 14 Nov 2004 19:53:44 +0800
Reply-To: nkwjg^at^nankai.edu.cn
X-Priority: 3
Subject: something about sdf2mol2, urgent

Dear all,
I was intending to convert some molecular database of sdf format to mol2 format
using sdf2mol2 of Dock4.0 programs.However, the process couldn't end normally
always. A message of like this appear on the screen indicates the failure of the
whole conversion:
   end of file -1
   apparent state unit 1 named XXX.sdf
   last format :(A)
   Unit 1 is a sequenctial formatted external file
   ***Execution Terminated (-1)***

Do you know how to solve the problem?


------------------------------
Yours sincerely, 
Jian-Guo Wang

Elemento-Organic Chemistry Institute
Nankai University
Weijin Road 94, Tianjin 300071
P. R. China

Phone +86 22 23503705
Fax   +86 22 23505948
E-mail  nkwjg^at^nankai.edu.cn