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
Wann DA
(2011)
The gas-phase equilibrium structures of Si8O12(OSiMe3)8 and Si8O12(CHCH2)8.
in Inorganic chemistry
Wann DA
(2011)
Multiple bonding versus cage formation in organophosphorus compounds: the gas-phase structures of tricyclo-P3(CBu(t))2Cl and P=C-Bu(t) determined by electron diffraction and computational methods.
in Dalton transactions (Cambridge, England : 2003)
Wann DA
(2013)
The gaseous structure of closo-9,12-(SH)2-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods.
in Dalton transactions (Cambridge, England : 2003)
Wann DA
(2015)
Structures of tetrasilylmethane derivatives (XMe2Si)2C(SiMe3)2 (X = H, Cl, Br) in the gas phase, and their dynamic structures in solution.
in The journal of physical chemistry. A
Whalley CL
(2011)
A kinetic study of Mg+ and Mg-containing ions reacting with O3, O2, N2, CO2, N2O and H2O: implications for magnesium ion chemistry in the upper atmosphere.
in Physical chemistry chemical physics : PCCP
Widger LR
(2014)
Thioether-ligated iron(II) and iron(III)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere.
in Dalton transactions (Cambridge, England : 2003)
Widger LR
(2013)
Synthesis and ligand non-innocence of thiolate-ligated (N4S) Iron(II) and nickel(II) bis(imino)pyridine complexes.
in Inorganic chemistry
Withers CD
(2011)
Theoretical study of Cl(-)RG (rare gas) complexes and transport of Cl- through RG (RG = He-Rn).
in The Journal of chemical physics
Yang Z
(2018)
Rational Design of Dithienopicenocarbazole-Based Dyes and a Prediction of Their Energy-Conversion Efficiency Characteristics for Dye-Sensitized Solar Cells
in ACS Applied Energy Materials
Zaleski DP
(2015)
Interaction of a pseudo-p C-C bond with cuprous and argentous chlorides: Cyclopropane?CuCl and cyclopropane?AgCl investigated by rotational spectroscopy and ab initio calculations.
in The Journal of chemical physics
Zhang L
(2013)
Tuning Solvatochromism of Azo Dyes with Intramolecular Hydrogen Bonding in Solution and on Titanium Dioxide Nanoparticles
in The Journal of Physical Chemistry C
Zhang L
(2014)
Variation in optoelectronic properties of azo dye-sensitized TiO2 semiconductor interfaces with different adsorption anchors: carboxylate, sulfonate, hydroxyl and pyridyl groups.
in ACS applied materials & interfaces
Zhang L
(2014)
TiO2-assisted photoisomerization of azo dyes using self-assembled monolayers: case study on para-methyl red towards solar-cell applications.
in ACS applied materials & interfaces
Zhang L
(2013)
Relating Electron Donor and Carboxylic Acid Anchoring Substitution Effects in Azo Dyes to Dye-Sensitized Solar Cell Performance
in ACS Sustainable Chemistry & Engineering
Zueva EM
(2011)
Experimental and theoretical Mössbauer study of an extended family of [Fe8(µ4-O)4(µ-4-R-px)12X4] clusters.
in Inorganic chemistry
Zwijnenburg MA
(2013)
Shedding Light on Structure-Property Relationships for Conjugated Microporous Polymers: The Importance of Rings and Strain.
in Macromolecules
Zwijnenburg MA
(2016)
Amine Molecular Cages as Supramolecular Fluorescent Explosive Sensors: A Computational Perspective.
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 |