EPSRC UK National Service for Computational Chemistry Software
Lead Research Organisation:
Imperial College London
Department Name: Chemistry
Abstract
The NSCCS provides a complete service for experimentalists, including an initial scientific consultation to recommend appropriate methods and software packages for their problem, training on these packages and finally providing experimentalists with hardware resources on which to run their calculations - a level of support which is normally not available locally. The NSCCS also provides invaluable support to young computational chemists who are just embarking on their careers, computational chemists who carry out most of their research on local facilities but need access to a particular software package not available locally, and joint computational/experimental chemists who prefer to focus their efforts on maintaining state-of-the-art experimental laboratories and to make use of the NSCCS facilities to run their computations. The NSCCS has a rigorous peer-review process. All applications (with the exception of those requesting pump-priming time only) will be peer-reviewed by referees chosen by the Service Manager. Referees will be selected from past or present users of the Service and/or other computational chemists around the UK. The Service prides itself on its fast turnaround time of referees' reports, which is normally within two to four weeks of an application being received. The current facility, which developed from a well-established base in quantum chemistry software, supports nearly 30 software packages in their most recent versions. At least half of these are not available on any other central computing resource in the UK. At present, approximately half of the software holdings are in the quantum chemistry area and the rest are simulation and solid-state packages. Many of the materials and biological chemistry packages have been installed over the past few years to encourage users from these communities to use the Service. Our software holdings are now more extensive than ever and represent a library of state-of-the-art codes. Over the next five years, we plan to continue to support this breadth of software, upgrading to the newest versions as they appear and adding further packages as demand dictates. The NSCCS training programme was first introduced in 2001 and this is now an integral part of the NSCCS. Our training program has had a major impact on the ability of users around the UK to use the available software packages. The Service runs one-to-one training sessions for its users throughout the year, and three or four software workshops per year that are open to all UK academics. The two types of training serve different purposes and both have become an essential part of the Service.
Planned Impact
See:Tender for: A Computational Chemistry Facility & Service EPSRC Reference: RCUK / D / EPSRC / Facilities / CCS / 10 OJEU Reference: 162861-2010
Organisations
People |
ORCID iD |
Michael Robb (Principal Investigator) | |
Peter Oliver (Co-Investigator) |
Publications
Bentley TW
(2011)
Solvolyses of benzoyl chlorides in weakly nucleophilic media.
in International journal of molecular sciences
Betts H
(2014)
One-pot synthesis, characterisation and kinetic stability of novel side-bridged pentaazamacrocyclic copper(ii) complexes
in RSC Advances
Bhakhoa H
(2016)
Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Bittner DM
(2015)
The s-hole interaction between sulfur hexafluoride and ammonia characterised by broadband rotational spectroscopy.
in Chemphyschem : a European journal of chemical physics and physical chemistry
Bittner DM
(2016)
Highly Unsaturated Platinum and Palladium Carbenes PtC3 and PdC3 Isolated and Characterized in the Gas Phase.
in Angewandte Chemie (International ed. in English)
Bittner DM
(2016)
Gas phase complexes of H3NCuF and H3NCuI studied by rotational spectroscopy and ab initio calculations: the effect of X (X = F, Cl, Br, I) in OCCuX and H3NCuX.
in Physical chemistry chemical physics : PCCP
Bittner DM
(2015)
A monomeric complex of ammonia and cuprous chloride: H3N?CuCl isolated and characterised by rotational spectroscopy and ab initio calculations.
in The Journal of chemical physics
Boonseng S
(2015)
The nature of the bonding in symmetrical pincer palladacycles.
in Dalton transactions (Cambridge, England : 2003)
Botten D
(2015)
Structural Properties of Green Tea Catechins.
in The journal of physical chemistry. B
Description | We are a national service and there have been many discoveries by our users. Below are selected recent publications reported by our users that have been published in high impact journals. C. R. S. Mooney, M. A. Parkes, A. Iskra and H. H. Fielding, "Controlling Radical Formation in the Photoactive Yellow Protein Chromophore", Angew. Chem. Int. Ed., 54, 1-5, 2015. DOI: 10.1002/anie.201500549 C. P. Johnston, A. Kothari, T. Sergeieva, S. I. Okovytyy, K. E. Jackson, R. S. Paton, R. S. and M. D. Smith, "Catalytic Enantioselective Synthesis of Indanes via Cation-Directed 5-Endo-Trig Cyclization", Nature Chem., 7, 171-178, 2015. DOI: 10.1038/nchem.2150 R. N. Straker, Q. Peng, A. Mekareeya, R. S. Paton and E. A. Anderson, "Computational Ligand Design-guided Enantio- and Diastereoselective Cycloisomerization", Nature Communications, 7, art. no. 10109, 2015. DOI: 10.1038/ncomms10109 L. Burroughs, L. Eccleshare, J. Ritchie, O. Kulkarni, B. Lygo, S. Simon Woodward and W. Lewis, "One-Pot Cannizzaro Cascade Synthesis of ortho-Fused Cycloocta-2,5-dien-1-ones from 2-Bromo(hetero)aryl Aldehydes", Angew. Chem. Int. Ed., 54, 10648-10651, 2015. DOI: 10.1002/anie.201505347 A. D. Gammack Yamagata, S. Datta, L. Stegbauer, R. S. Paton and D. J. Dixon, "Enantioselective Intramolecular Organocatalytic Michael Addition Reactions to a,ß-Unsaturated Esters; A Desymmetrization Strategy to the Morphan Scaffold", Angew. Chem. Int. Ed., 127, 4981-4985, 2015. DOI: 10.1002/ange.201411924 |
Exploitation Route | We are a national service so it would be impossible to answer this considered how many users we have. Please refer to our users' case studies for details on how their findings have been put to use. There are case studies on our web site that highlight how NSCCS has enhanced our user's research through our training, computational resources and support. See: http://www.nsccs.ac.uk/casestudies.php |
Sectors | Chemicals,Education,Energy,Environment,Pharmaceuticals and Medical Biotechnology,Other |
URL | http://www.nsccs.ac.uk/casestudies.php |