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
Guiglion P
(2014)
Polymeric watersplitting photocatalysts; a computational perspective on the water oxidation conundrum
in J. Mater. Chem. A
Guiglion P
(2015)
Polymer Photocatalysts for Water Splitting: Insights from Computational Modeling
in Macromolecular Chemistry and Physics
Guirgis GA
(2012)
Molecular structure of methyldifluoroisocyanato silane: a combined microwave spectral and theoretical study.
in The journal of physical chemistry. A
Guirgis GA
(2015)
The molecular structure of methylfluoroisocyanato silane: a combined microwave spectral and theoretical study.
in The journal of physical chemistry. A
Gun'ko VM
(2015)
Effects of the surroundings and conformerisation of n-dodecane molecules on evaporation/condensation processes.
in The Journal of chemical physics
Hamilton SM
(2011)
Infrared-induced reactivity of N2O on small gas-phase rhodium clusters.
in The journal of physical chemistry. A
Harris JP
(2015)
HM?-RG complexes (M = group 2 metal; RG = rare gas): Physical vs. chemical interactions.
in The Journal of chemical physics
Harris JP
(2014)
HM? and HM?-He (M = Group 2 metal): chemical or physical interactions?
in The Journal of chemical physics
Harris JP
(2014)
Vibrations of the S1 state of fluorobenzene-h5 and fluorobenzene-d5 via resonance-enhanced multiphoton ionization (REMPI) spectroscopy.
in The Journal of chemical physics
Harris JP
(2012)
Interactions in the B(+)-RG complexes and comparison with Be(+)-RG (RG = He-Rn): evidence for chemical bonding.
in The journal of physical chemistry. A
Harris JP
(2014)
Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions.
in The Journal of chemical physics
Harvey AJ
(2015)
Communication: Evidence for dipole-bound excited states in gas-phase I(-) · MI (M = Na, K, Cs) anionic salt microclusters.
in The Journal of chemical physics
Henry K
(2013)
Emission wavelength variation with changes in excitation in a Re(i)-bisthiazole ligand complex that breaks the Kasha-Vavilov rule
in Chemical Science
Hermes A
(2011)
Effects of Coadsorbed Oxygen on the Infrared Driven Decomposition of N 2 O on Isolated Rh 5 + Clusters
in The Journal of Physical Chemistry Letters
Hermes AC
(2012)
Infrared driven CO oxidation reactions on isolated platinum cluster oxides, Pt(n)O(m)+.
in Faraday discussions
Hirsch AK
(2014)
Theoretical and structural analysis of long C-C bonds in the adducts of polycyanoethylene and anthracene derivatives and their connection to the reversibility of Diels-Alder reactions.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Huang QR
(2015)
The strength of actinide-element bonds from the quantum theory of atoms-in-molecules.
in Dalton transactions (Cambridge, England : 2003)
Hunter RS
(2012)
DNA base stacking: the stacked uracil/uracil and thymine/thymine minima.
in Journal of computational chemistry
Iglesias-Fernández J
(2015)
Surfactin at the Water/Air Interface and in Solution.
in Langmuir : the ACS journal of surfaces and colloids
Inkpen M
(2015)
The Unusual Redox Properties of Fluoroferrocenes Revealed through a Comprehensive Study of the Haloferrocenes
in Organometallics
Innocenti F
(2013)
Threshold photoelectron spectroscopy of vibrationally excited nitrogen
in Journal of Physics B: Atomic, Molecular and Optical Physics
Izod K
(2014)
Insights into the Stability and Structures of Phosphine-Boranes and Their a-Metalated Derivatives
in Organometallics
Izod K
(2013)
Phosphido-borane and phosphido-bis(borane) complexes of the alkali metals, a comparative study.
in Inorganic chemistry
Izod K
(2014)
Stabilization of a diphosphagermylene through pp-pp interactions with a trigonal-planar phosphorus center.
in Angewandte Chemie (International ed. in English)
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 |