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
Mok DK
(2011)
Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H(-): restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H(-).
in The Journal of chemical physics
Copeland G
(2011)
A study of the alkene-ozone reactions, 2,3-dimethyl 2-butene + O3 and 2-methyl propene + O3, with photoelectron spectroscopy: measurement of product branching ratios and atmospheric implications.
in Physical chemistry chemical physics : PCCP
Mok DK
(2011)
The enthalpies of formation of AsX(n) molecules, where X=H, F or Cl, and n=1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations.
in Physical chemistry chemical physics : PCCP
Varriale L
(2011)
Near-infrared spectroscopy of LiNH3: first observation of the electronic spectrum.
in The Journal of chemical physics
Kubiak-Ossowska K
(2011)
Multiprotein interactions during surface adsorption: a molecular dynamics study of lysozyme aggregation at a charged solid surface.
in The journal of physical chemistry. B
Pinto RM
(2011)
Thermal decomposition of methyl 2-azidopropionate studied by UV photoelectron spectroscopy and matrix isolation IR spectroscopy: heterocyclic intermediate vs imine formation.
in The journal of physical chemistry. A
Cleland DM
(2011)
A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo.
in The Journal of chemical physics
Wann DA
(2011)
The gas-phase equilibrium structures of Si8O12(OSiMe3)8 and Si8O12(CHCH2)8.
in Inorganic chemistry
De Visser SP
(2011)
The axial ligand effect on aliphatic and aromatic hydroxylation by non-heme iron(IV)-oxo biomimetic complexes.
in Chemistry, an Asian journal
Prokop KA
(2011)
A manganese(V)-oxo p-cation radical complex: influence of one-electron oxidation on oxygen-atom transfer.
in Journal of the American Chemical Society
Latifi R
(2011)
Oxidative properties of a nonheme Ni(II)(O2) complex: Reactivity patterns for C-H activation, aromatic hydroxylation and heteroatom oxidation.
in Chemical communications (Cambridge, England)
Overgaard J
(2011)
Experimental Charge Density Analysis of a Gallium(I) N-Heterocyclic Carbene Analogue
in Inorganic Chemistry
Sameera WM
(2011)
On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study.
in Dalton transactions (Cambridge, England : 2003)
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)
Lee E
(2011)
Interaction Potentials of Uranium Cations with Rare Gases (RG) and Transport of U + in RG (RG = He, Ne, Ar, Kr, and Xe)
in The Journal of Physical Chemistry A
Mutter ST
(2011)
Density functional theory studies of interactions of ruthenium-arene complexes with base pair steps.
in The journal of physical chemistry. A
Kumar D
(2011)
Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Gardner AM
(2011)
Theoretical study of M(+)-RG complexes (M = Ga, In; RG = He-Rn).
in The journal of physical chemistry. A
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
Chakravorty S
(2011)
Novel C-H···C contacts involving 3,5-dimethylpyrazole ligands in a tetracoordinate Co(II) complex.
in Dalton transactions (Cambridge, England : 2003)
Hamilton SM
(2011)
Infrared-induced reactivity of N2O on small gas-phase rhodium clusters.
in The journal of physical chemistry. A
Kirker I
(2011)
Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp3 (An = Th-Cm; Cp = ?(5)-C5H5).
in Dalton transactions (Cambridge, England : 2003)
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
Kerridge A
(2011)
The coordination of Sr2+ by hydroxide: a density functional theoretical study.
in Dalton transactions (Cambridge, England : 2003)
Lin TJ
(2011)
Binding site influence on the electronic structure and electron paramagnetic resonance properties of the phyllosemiquinone free radical of photosystem I.
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 |