From ignatov@qchem.nnov.ru Mon Sep 9 02:54:05 1996 Received: from inforis.nnov.su for ignatov@qchem.nnov.ru by www.ccl.net (8.7.5/950822.1) id CAA18251; Mon, 9 Sep 1996 02:06:51 -0400 (EDT) Received: from qchem.UUCP by inforis.nnov.su with UUCP id AA05820 (5.65.kiae-1 for chemistry@www.ccl.net); Mon, 9 Sep 1996 10:05:49 +0400 Received: by qchem.nnov.ru (UUPC/@ v6.14g, 06Jun95) id AA27454; Mon, 9 Sep 1996 09:55:50 +0400 (MSD) To: chemistry@www.ccl.net Message-Id: Organization: Stanislav Ignatov From: "Stanislav K. Ignatov" Date: Mon, 9 Sep 96 09:55:50 +0400 X-Mailer: BML [MS/DOS Beauty Mail v1.36h] Subject: Photo-acoustic spectra Lines: 29 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL members, I have known recently about the photo-acoustic phenomenon: some photo-active crystals (or crystals in polymer matrixes) sounds during the UV-irradiation. The energy of the photo-chemical reaction is converted to the phonon energy during the exposure. The resulting acoustic spectrum is very complex and may include some important information about the crystal. As far as I know the theory of this phenomenon does not exist yet (am I wrong?) Is there anybody who worked on this problem, i.e. who tried to model the photo-acoustic energy conversion or tried to develop the theory of this phenomenon? Could anybody tell me about the existing approaches to the problem? I should greatly appreciate receiving your references, advices or opinions on the theoretical (and experimental too) consideration of photo-acoustic spectra. The answers may be summarized. Best regards, Stanislav Ignatov. ************************************************************************* * Dr. Stanislav K. Ignatov * * Department of Chemistry E-mail: ignatov@qchem.nnov.ru * * University of Nizhny Novgorod chem@nnucnit.unn.ac.ru * * Gagarin Avenue, 23 Tel : +7-(831)-265-7316 * * Niznhny Novgorod 603600, RUSSIA Fax : +7-(831)-265-8592 * ************************************************************************* From hinsen@ibs.ibs.fr Mon Sep 9 03:54:06 1996 Received: from ibs.ibs.fr for hinsen@ibs.ibs.fr by www.ccl.net (8.7.5/950822.1) id DAA21383; Mon, 9 Sep 1996 03:53:16 -0400 (EDT) Received: from lmshp2.ibs.fr (lmshp2.ibs.fr [192.134.36.228]) by ibs.ibs.fr (8.6.12/8.6.12) with SMTP id JAA23214; Mon, 9 Sep 1996 09:54:33 +0200 Message-Id: <199609090754.JAA23214@ibs.ibs.fr> Received: by lmshp2.ibs.fr (1.37.109.4/16.2) id AA15473; Mon, 9 Sep 96 09:52:07 +0100 Date: Mon, 9 Sep 96 09:52:07 +0100 From: Konrad Hinsen To: shenderm@U.Arizona.EDU Cc: chemistry@www.ccl.net In-Reply-To: (message from Mark D Shenderovich on Fri, 6 Sep 1996 10:11:57 -0700 (MST)) Subject: Re: CCL:Software from SGI PS to Mac PS? > I have a closely related question. Does anyone know a program that can > EDIT PS files. The minimum requirement is the ability to blow up / reduce > images along each axis. Preferable platforms are SGI or IBM RS/6000. Most programs that import EPS files can also scale them (note that I wrote "EPS", not "PS"). This is sufficient for most applications that I can think of. If I do have to change the size of a PostScript image manually, I simply add a statement using a standard text editor. The statement is something like 1.5 2. scale (which will scale everything that follows by 1.5 in the x direction and by 2 in the y direction). Where exactly to put it unfortunately depends on the way the original file was created. In general, it should be as close to the beginning as possible (although the patched file might then no longer follow the conventions for header comments). In practice trial and error might be the best solution, if learning PostScript in detail looks like too much of an effort. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-76.88.99.28 Institut de Biologie Structurale | Fax: +33-76.88.54.94 41, Ave. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From jochen@sunserver1.rz.uni-duesseldorf.de Mon Sep 9 05:54:09 1996 Received: from sirene.rz.uni-duesseldorf.de for jochen@sunserver1.rz.uni-duesseldorf.de by www.ccl.net (8.7.5/950822.1) id FAA22081; Mon, 9 Sep 1996 05:53:07 -0400 (EDT) Received: from sunserver1.rz.uni-duesseldorf.de by sirene.rz.uni-duesseldorf.de with SMTP (PP) id <02918-0@sirene.rz.uni-duesseldorf.de>; Mon, 9 Sep 1996 11:52:48 +0000 Received: from localhost by sunserver1.rz.uni-duesseldorf.de (SMI-8.6/SMI-SVR4) id LAA11392; Mon, 9 Sep 1996 11:52:45 +0200 Date: Mon, 9 Sep 1996 11:52:44 +0200 (MET DST) From: jochen X-Sender: jochen@sunserver1 To: Computational Chemistry List Subject: Geometry of isotopic substituted structures Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, recently a friend came up with the problem of geometry optimization of deuterated species. He is expecting slighthly different geometries for the different isotopic species that are not only originated in the zero point vibrations. Packages like GAMESS and gaussian only use isotopic information in frequency calculations. Are there any other packages that use this information in geometry optimizations. Thank you, Jochen +-----------------------------------------------------------------------+ | Jochen Kuepper | | | | Heinrich-Heine-Universitaet Duesseldorf jochen@uni-duesseldorf.de | | Institut fuer Physikalische Chemie I | | Universitaetsstrasse 26.43.02.29 phone ++49-211-8113681 | | 40225 Duesseldorf fax ++49-211-8115195 | | Germany | | | +-----------------------------------------------------------------------+ From hinsen@ibs.ibs.fr Mon Sep 9 06:15:01 1996 Received: from ibs.ibs.fr for hinsen@ibs.ibs.fr by www.ccl.net (8.7.5/950822.1) id FAA22072; Mon, 9 Sep 1996 05:47:39 -0400 (EDT) Received: from lmshp2.ibs.fr (lmshp2.ibs.fr [192.134.36.228]) by ibs.ibs.fr (8.6.12/8.6.12) with SMTP id LAA23730; Mon, 9 Sep 1996 11:48:39 +0200 Message-Id: <199609090948.LAA23730@ibs.ibs.fr> Received: by lmshp2.ibs.fr (1.37.109.4/16.2) id AA18661; Mon, 9 Sep 96 11:46:04 +0100 Date: Mon, 9 Sep 96 11:46:04 +0100 From: Konrad Hinsen To: nash@chem.wisc.edu Cc: CHEMISTRY@www.ccl.net, Tanaka_Toshimasa@takeda.co.JP In-Reply-To: (nash@chem.wisc.edu) Subject: Re: CCL:Software from SGI PS to Mac PS? > The problem that the original poster may well be having is the need for an > _encapsulated_ PostScript file. Whereas PostScript is a defined > cross-platform language made commercially by Adobe, and as such is "one" > format, EPS is an implementation that differs significantly among platforms > and even applications on the same platform. The utility pstoeps (available Not quite. Unfortunately the term "Encapsulated PostScript" is used for two different things. Originally it referred to a special kind of PostScript file with some limitations (e.g. only one page) and a special set of comments indicating size, fonts etc. The idea is that programs can read in these EPS files and integrate them into a larger PostScript document. Any desktop publisher can do that, and also some graphics programs and the TeX dvips program. Any EPS file is a valid PostScript file, but the inverse is not necessarily true. And of course EPS files are just as machine-independent as general PS files, although some EPS files may include additional information (such as a preview bitmap) that might not be useful on all platforms. Most programs that produce images in PostScript format can produce EPS or even do so automatically. The confusion about EPS began when some programs (e.g. Adobe Illustrator) started to usea *subset* of EPS as an ordinary graphics file format that can be read in and analyzed without having a full PostScript interpreter. Instead of choosing a distinct name for this subset, people started to call this "EPS" too. There is some variation in the format for this kind of file, i.e. it can't be interchanged freely between platforms and programs. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-76.88.99.28 Institut de Biologie Structurale | Fax: +33-76.88.54.94 41, Ave. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From mbskowro@cyf-kr.edu.pl Mon Sep 9 08:54:08 1996 Received: from nms.cyf-kr.edu.pl for mbskowro@cyf-kr.edu.pl by www.ccl.net (8.7.5/950822.1) id IAA22667; Mon, 9 Sep 1996 08:02:05 -0400 (EDT) Received: from kinga.cyf-kr.edu.pl (kinga.cyf-kr.edu.pl [149.156.4.10]) by nms.cyf-kr.edu.pl (8.7.5/8.7.3) with ESMTP id OAA04472 for ; Mon, 9 Sep 1996 14:09:27 +0200 (MET DST) Received: (from mbskowro@localhost) by kinga.cyf-kr.edu.pl (8.7.5/8.7.3) id OAA02339 for chemistry@www.ccl.net; Mon, 9 Sep 1996 14:01:31 +0200 (METDST) From: Marek Skowronek Message-Id: <199609091201.OAA02339@kinga.cyf-kr.edu.pl> Subject: Force parameters from QM-summary To: chemistry@www.ccl.net Date: Mon, 9 Sep 1996 14:01:30 +0200 (METDST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear CCL Users, I would like to thank for information about the evaluation of force parameters from QM calculations and PAPQMD program. Here are the answers: 1. From Alain Kessi @ARTICLE{Hill94, author = {J{\"o}rg-R. Hill and Joachim Sauer}, title = {Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 1. {D}ense and Microporous Silica}, journal = {Journal of Physical Chemistry}, volume = 98, year = 1994, pages = "1238--1244" } @article{Hill95, author = {Hill, J. R. and Sauer, J. }, title = {Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 2. Aluminosilicates}, journal = {Journal of Physical Chemistry}, year = 1995, month = "8~" # jun, volume = "99", number = "23", pages = "9536--9550", abstract = {A consistent force field for the simulation of protonated aluminosilicates is presented. It has been developed on the basis of ab initio calculations on molecular models following a method proposed in a previous paper (J. Phys. Chem. 1994, 98, 1238). The molecular models consist of SiO4 and protonated AlO4 tetrahedra connected to chains, rings, and cages. The ab initio calculations used a ''double-zeta plus polarization'' basis set on the Si, Al, and H atoms and a ''triple-zeta plus polarization'' one on the O atoms. The calculated structures of the finite models yield a structural model of Bornsted acidic sites which is consistent with observed data but more complete than models derived from experiments. Compared with these ab initio results the derived force field predicts reasonable structures for aluminosilicates, but the errors are larger than the errors that our all-silica potential yielded for all-silica polymorphs. A new method is proposed for calculating the atomic charges as a function of the structure, and the corresponding potential results in better structure predictions. The force field is applied to the calculation of the local structures of different bridging hydroxyl groups in faujasite, and it is shown that results of the same accuracy as with a shell model potential are obtained. The predictions for a H-faujasite (Si/Al = 2.43) are consistent with mean bond distances and angles deduced from neutron diffraction data.} } Hope this helps ... Best regards, Alain Kessi (alain.kessi@psi.ch), at Paul Scherrer Institut, Zuerich, CH 2. From Modesto Orozco PAPQMD is distributed by our research group. It is free for academic users --------------------------------------------------------------------- | Modesto Orozco | | | Prof. Biochemistry | | | Dep. Bioquimica | Phone: (343)402-1213 | | Universitat de Barcelona | Fax: (343)402-1219 | | Marti i Franques 1 | email: modesto@luz.bq.ub.es | | Barcelona, SPAIN 08028 | | --------------------------------------------------------------------- 3. From PHogue@space.honeywell.com Thu Sep 5 17:10:04 1996 Return-Path: PHogue@space.honeywell.com Richard Counts at the Quantum Chemistry Program Exchange at Indiana University has a whole catalog of programs that are available a no, or low, cost. Give him a email: counts@indiana.edu ---------- Best regards, Marek Skowronek From owner-chemistry@ccl.net Mon Sep 9 13:54:10 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id NAA23989; Mon, 9 Sep 1996 13:03:06 -0400 (EDT) Received: from wn1.sci.kun.nl for gertvh@sci.kun.nl by bedrock.ccl.net (8.7.5/950822.1) id NAA17109; Mon, 9 Sep 1996 13:03:04 -0400 (EDT) Received: from mlfsilly.sci.kun.nl by wn1.sci.kun.nl via mlfsilly.sci.kun.nl [131.174.81.1] with ESMTP id TAA14446 (8.6.10/2.14) for <@wn1.sci.kun.nl:chemistry@ccl.net>; Mon, 9 Sep 1996 19:03:03 +0200 Received: by mlfsilly.sci.kun.nl (940816.SGI.8.6.9/940406.SGI.AUTO) id TAA13541; Mon, 9 Sep 1996 19:04:44 +0200 From: "Gert von Helden" Message-Id: <9609091904.ZM13539@mlfsilly.sci.kun.nl> Date: Mon, 9 Sep 1996 19:04:26 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net Subject: IRIS Explorer question Cc: gertvh@sci.kun.nl Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello, I would like to use Iris Explorer to make pretty pictures for a publication. They consist of molecules and potential energy isosurfaces and slices. So far, they look very nice on the screen but not so nice printed. My questions: a) How does one get a file (ps or tiff) with a resolution higher than the screen resolution from Explorer? b) Does anyone has a BallStick module that makes nicer balls for atoms (i.e. more triangles). Thanks in advance, Gert -- Gert von Helden Dept. of molecular and Laser Physics, University of Nijmegen, Netherlands e-mail: gertvh@sci.kun.nl, phone: (+31) 24 3652179, fax: (+31) 24 3653311 From fgonzale@lauca.usach.cl Mon Sep 9 14:54:13 1996 Received: from ralun.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.7.5/950822.1) id NAA24337; Mon, 9 Sep 1996 13:54:42 -0400 (EDT) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by ralun.usach.cl (8.6.11/8.6.9) with ESMTP id NAA00504 for ; Mon, 9 Sep 1996 13:58:16 -0500 Received: (from fgonzale@localhost) by lauca.usach.cl (8.6.12/8.6.12) id NAA17898 for chemistry@www.ccl.net; Mon, 9 Sep 1996 13:59:50 -0400 From: Fdo Danilo Gonzalez Nilo Message-Id: <199609091759.NAA17898@lauca.usach.cl> Subject: H and S with Molecular Dynamics To: chemistry@www.ccl.net Date: Mon, 9 Sep 96 13:59:49 AST Dear Friends: I'm looking for any information about Entropy, Enthalpie and free Energie of solvation in caculations with Molecular Dynamics in a solvent box (PBC). I will be very grateful for any help!! thanks a lot..!!! Fernando Danilo Gonzalez N. Universidad de Santiago de Chile Facultad de Quimica y Biologia Casilla 307, Santiago-2, Chile fono: 681 2575 E-mail : fgonzale@lauca.usach.cl fax : (562) 681 2108 danilo@quantum.usach.cl URL : http://quantum.usach.cl/~danilo *************************************************************************x From rdj3@ENH.NIST.GOV Mon Sep 9 16:54:15 1996 Received: from ENH.NIST.GOV for rdj3@ENH.NIST.GOV by www.ccl.net (8.7.5/950822.1) id QAA25303; Mon, 9 Sep 1996 16:17:56 -0400 (EDT) Received: from h178079 (h178079.nist.gov) by ENH.NIST.GOV (PMDF V5.0-5 #10952) id <01I9A4OCD82800YK2K@ENH.NIST.GOV> for chemistry@www.ccl.net; Mon, 09 Sep 1996 16:16:39 -0400 (EDT) Date: Mon, 09 Sep 1996 16:16:05 -0400 From: Russ Johnson Subject: Database for Computational Thermochemistry X-Sender: rdj3@enh.nist.gov To: chemistry@www.ccl.net Message-id: <01I9A4OCIUMA00YK2K@ENH.NIST.GOV> MIME-version: 1.0 X-Mailer: Windows Eudora Version 2.1.1 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT NIST is assembling a database of calculations relevant to molecular thermochemistry. This computational database will tie in with the current NIST chemical database (http://webbook.nist.gov/chemistry) of experimental enthalpies, heat capacities, entropies, ionization energies and appearance energies. We are interested in the same quantities that have been obtained through computational chemistry (ab initio, density functional theory, semiempirical, molecular mechanics). In addition we want properties relevant to the derivation of thermochemical data, such as absolute energies, geometries, and vibrational frequencies. The goal is to have an evaluated database for use by both computational and non-computational chemists, with a web access similar to or included in the WebBook mentioned above for easy access. There are existing databases which we know about, such as Carl Melius' database on his BAC-MP4 calculations: (http://herzberg.ca.sandia.gov/cgi-bin/carlbrowser.tcl) At the start of this project, I would like to know what other databases are already available, and what is desired in a database. So my questions are: What other databases of computational information relevant to thermochemistry are available? How are they accessed? What databases do you use? What databases do you want? How should they be accessed? Please reply to me: russell.johnson@nist.gov Russell D. Johnson III Research Chemist Physical and Chemical Properties Division National Institute of Standards and Technology Gaithersburg, MD 20899 voice 301+975-2513 fax 301+975-3670 email: russell.johnson@nist.gov From genghis@darkwing.uoregon.edu Mon Sep 9 17:40:58 1996 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.7.5/950822.1) id PAA25239; Mon, 9 Sep 1996 15:58:46 -0400 (EDT) Received: (from genghis@localhost) by darkwing.uoregon.edu (8.7.5/8.7.3) id MAA15912; Mon, 9 Sep 1996 12:56:41 -0700 (PDT) Date: Mon, 9 Sep 1996 12:56:40 -0700 (PDT) From: Dale Braden To: cclpost Subject: Effective Core Potentials Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, I read the postings of a year or two ago regarding the use of effective core potentials in ab initio calculations, and I would like to submit a few questions on this subject. As I understand it, ECPs were developed primarily to speed up calculations by reducing the number of electrons that needed to be considered independently. An added benefit was that relativistic energy corrections could then be made for the electrons in the core. Since core electrons aren't thought to participate much in bonding, this was justified. So my first question is, If I am doing a *geometry optimization* (and don't care about what the energy is) on an organometallic complex, and can afford to use an all-electron basis, should I do so? In other words, does the use of an ECP generally have a neglible effect upon the geometry? I know that relativistic effects increase with atomic number. Are such effects already drastic on first-row transition metals, or do they become significant (in terms of energy or geometry) only by the second-row? After looking over the literature on this subject, I am confused as to whether there is a difference between an "effective core potential" and a "pseudopotential" for the core. I use Gaussian 94/Rev. C.3, and when I tried to input the PPs of Dolg, et al. [JCP 86 (1987) 866], the program would not accept them, but seemed to be expecting information on the different "projections", like P-D, S-D, and so forth. I'm not sure what these are, and in any case, they are not explicity described by Dolg, et al., so I don't know whether the problem is one of format or not. I shall collect and post all responses! Thank you, Dale Braden Dept. of Chemistry University of Oregon genghis@darkwing.uoregon.edu From WSTEINMETZ@POMONA.EDU Mon Sep 9 17:54:16 1996 Received: from pom-vms2.pomona.edu for WSTEINMETZ@POMONA.EDU by www.ccl.net (8.7.5/950822.1) id RAA25782; Mon, 9 Sep 1996 17:46:40 -0400 (EDT) Received: from POMONA.EDU by POMONA.EDU (PMDF V5.0-7 #18014) id <01I9A14MBV5C8WY17S@POMONA.EDU> for CHEMISTRY@www.ccl.net; Mon, 09 Sep 1996 14:45:47 -0700 (PDT) Date: Mon, 09 Sep 1996 14:45:47 -0700 (PDT) From: Wayne Steinmetz Subject: MolData, WWW links to chemical data To: CHEMISTRY@www.ccl.net Message-id: <01I9A14MC1QQ8WY17S@POMONA.EDU> X-VMS-To: IN%"CHEMISTRY@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT In surfing the World Wide Web I have found that Web sites with useful chemical data such as enthalpies of formation are scattered among the thousands of sites which serve a promotional function. I have collected these nuggets and organized them according to discipline and subdisciplines in chemistry and chemical physics. The URL for the Web page which I have named MolData is http://pages.pomona.edu/~wsteinmetz/moldata.html I welcome your comments. Wayne E. Steinmetz Professor of Chemistry Pomona College Claremont, CA 91711-6338 From owner-chemistry@ccl.net Mon Sep 9 17:58:45 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id RAA25715; Mon, 9 Sep 1996 17:29:01 -0400 (EDT) Received: from punch.ic.ac.uk for o.casher@ic.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id RAA24845; Mon, 9 Sep 1996 17:27:32 -0400 (EDT) Received: from judy.ic.ac.uk by punch.ic.ac.uk with SMTP (PP); Mon, 9 Sep 1996 22:25:23 +0100 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id WAA18319 for ; Mon, 9 Sep 1996 22:25:06 +0100 (BST) Received: from xenon by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id WAA17750; Mon, 9 Sep 1996 22:25:06 +0100 Sender: o.casher@ic.ac.uk Message-ID: <32348B31.15FB@cc.ic.ac.uk> Date: Mon, 09 Sep 1996 22:25:05 +0100 From: Omer Organization: Department of Chemistry, Imperial College X-Mailer: Mozilla 3.0 (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: chemistry@ccl.net CC: chemistry@ccl.net Subject: Re: CCL:IRIS Explorer question References: <9609091904.ZM13539@mlfsilly.sci.kun.nl> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Gert von Helden wrote: > > Hello, > I would like to use Iris Explorer to make pretty pictures for a publication. > They consist of molecules and potential energy isosurfaces and slices. > So far, they look very nice on the screen but not so nice printed. > My questions: > a) How does one get a file (ps or tiff) with a resolution higher than > the screen resolution from Explorer? > b) Does anyone has a BallStick module that makes nicer balls for atoms > (i.e. more triangles). > > Thanks in advance, Gert > Both Explorer 2.2.2 and 3.0 come with the EyeBalls module that will do what you want. Make sure the "unsupported" distribution is installed. Ciao, Omer -- Omer Casher *Your Web Mechanic* http://www.ch.ic.ac.uk/omer/ Department of Chemistry, Imperial College, London SW7 2AY +44 171-594-5795 o.casher@ic.ac.uk