Royal Society of Chemistry - Theoretical Chemistry Group

Theoretical Chemistry Group (TCG)

The Theoretical Chemistry Group is a special interest group of the Royal Society of Chemistry (RSC) which exists to promote the interests of theoretical and computational chemists by organising and sponsoring topical meetings, circulating relevant information and ensuring that the interests of its members are adequately represented in the activities of the RSC and other bodies. Membership of the Group is open to both members and non-members of the RSC. Members receive a newsletter twice a year. The Group usually has two half-day meetings each year: one of these is primarily educational with the aim of giving an overview of subject of topical interest and the other meeting gives final-year graduate students an opportunity to present their work.

TCG Committee

Prof. Ian H. Williams
Department of Chemistry
University of Bath
Bath BA2 7AY, UK
Tel. +44 1225 386625
Fax. +44 1225 386231

Secretary & Treasurer
Dr Roy L. Johnston
School of Chemistry
University of Birmingham
Birmingham B15 2TT, U.K.
Tel. +44 121 414 7477
Fax. +44 121 414 4403

Joining the Group

Membership of the Group is open to both members and non-members of the RSC. The current group membership fee is 4 for RSC members. RSC members can join the group by checking the appropriate box on their membership renewal form. If you are not a member of the RSC but would like to join the group, please contact the RSC membership department.

If you are a member of the Group, but do not receive e-mails from the Group (and would like to), please contact Roy Johnston.

TCG Annual Report and Accounts 2003

The annual report and accounts of the Group for 2003 may be accessed from the RSC Group web page.

Forthcoming TCG Events

25th Anniversary TCG Graduate Student Meeting University of Nottingham (13 April 2005).
Second circular (pdf file).

Biomolecular Simulation Summer School University of Cardiff, Wales (16-19 July 2005).
Details and timetable. (pdf file).
Online application form.

Recent TCG Meetings

Theoretical Chemistry Days (No. 12)
Controlling Atoms and Molecules: In Theory and Practice
University College, London (10 November 2004)
(One day meeting organised jointly with the Chemical Physics Group of the Institute of Physics)

Graduate Student Meeting 2004 Imperial College, London (24 March 2004).

Theoretical Chemistry Days (No. 11)
Excited States
University College, London (3 December 2003).

Modelling of Materials: Atomistic and Ab Initio Approaches
Mansfield College, Oxford (9-10 April 2003).

Graduate Student Meeting 2003 King's College London (12 March 2003).

Other Theoretical/Computational Chemistry Conferences

2005 American Conference on Theoretical Chemistry
University of California, Los Angeles, USA (16-21 July 2005).

CCP6 Workshop on Vector Correlation and Alignment in Chemistry.
Bristol, England (24-27 July 2005).

11th International Conference on the Applications of DFT in Chemistry and Physics.
Geneva, Switzerland (11-15 September 2005).

Royal Society of Chemistry list of conferences and events


Postdoctoral Position, University of Bristol
EPSRC-funded PDRA position to work with Dr F R Manby, Dr J N Harvey and Dr A J Mulholland (Centre for Computational Chemistry, School of Chemistry, University of Bristol) on the development of accurate QM/MM methods for modelling enzyme catalysis. Please see the Bristol vacancies web site for details.

Postdoctoral Position, University College London
An EPSRC-funded postdoctoral position is available for a computational chemist to work under the supervision of Dr Nik Kaltsoyannis at University College London on the electronic structure of molecular complexes of the actinide elements. The two main topics to be addressed are (i) metal-metal bonding and (ii) the role of multi-configurational wavefunctions in the actinocenes. Experience with one or more of the following codes is desirable: ADF, Gaussian, Molpro, Molcas.
Applicants should have at least submitted their PhD thesis prior to taking up the appointment. The post is available from 1st July 2005 for one year in the first instance (renewable) at a salary on the RAIA scale (currently 19,460 to 29,128). The starting salary will be no higher than point 6 on the scale (21,640), and will be supplemented by the UCL London Allowance of 2,330.
Further details are available here or from:

Dr Nik Kaltsoyannis
Department of Chemistry
University College London
20 Gordon Street>br> London WC1H 0AJ

Applications should be sent to Dr Nik Kaltsoyannis (contact details above) with a full curriculum vitae, including research experience, scientific publication list and the names and contact details of at least two referees, and with the following two forms completed

UCL Taking Action for Equality.
The closing date for applications is Monday 9th May 2005.

PhD Studentship, University College London
Development of accurate intermolecular potentials for organic molecules, and their application to the solid state. This recently funded EPSRC project includes a studentship for theoretical and computational work to be done under the supervision of Prof S L Price, in collaboration with Dr M Leslie, Dr AJ Stone and Dr AJ Misquitta. Further details here and from

Useful Links

Working Party on Computational Chemistry (WPCC) (a working party of the Federation of European Chemical Societies)

Theoretical Chemistry Subdivision, American Chemical Society

TCG Newsletter

March 2005 - pdf*

November 2004 - pdf*

March 2004 - pdf*
November 2003 - pdf*
March 2003 - pdf*
November 2002 - pdf*
March 2002 - pdf*

The next newsletter will be circulated in March 2005.

Group members are invited to send items (job advertisements, conference notifications etc.), for inclusion in the newsletter, e-mail circulation and advertisement on this web site, to Roy Johnston.

Click here to access the Royal Society of Chemistry web page for the Theoretical Chemistry Group.

Register online to receive free RSC news by email.

* These are pdf files and require the Adobe Acrobat Reader