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
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
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
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
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
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
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
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
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
Wann DA
(2014)
Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers.
in The journal of physical chemistry. A
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
Wann D
(2014)
Structures of Tetrasilylmethane Derivatives C(SiXMe 2 ) 4 (X=H, F, Cl, Br) in the Gas Phase and their Dynamic Structures in Solution
in Zeitschrift für Naturforschung B
Wann D
(2012)
Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide
in Structural Chemistry
Wang Q
(2015)
Role of tryptophan residues of Erv1: Trp95 and Trp183 are important for its folding and oxidase function.
in Bioscience reports
Walker M
(2013)
Performance of M06, M06-2X, and M06-HF density functionals for conformationally flexible anionic clusters: M06 functionals perform better than B3LYP for a model system with dispersion and ionic hydrogen-bonding interactions.
in The journal of physical chemistry. A
Walker M
(2013)
Complexation of anions to gas-phase amino acids: Conformation is critical in determining if the global minimum is canonical or zwitterionic
in Chemical Physics Letters
Vishnevskiy YV
(2015)
Influence of Antipodally Coupled Iodine and Carbon Atoms on the Cage Structure of 9,12-I2-closo-1,2-C2B10H10: An Electron Diffraction and Computational Study.
in Inorganic chemistry
Viehland LA
(2016)
Transport coefficients of He(+) ions in helium.
in The Journal of chemical physics
Varriale L
(2011)
Near-infrared spectroscopy of LiNH3: first observation of the electronic spectrum.
in The Journal of chemical physics
Vardhaman AK
(2013)
Mechanistic insight into halide oxidation by non-heme iron complexes. Haloperoxidase versus halogenase activity.
in Chemical communications (Cambridge, England)
Vardhaman AK
(2013)
Comparison of the reactivity of nonheme iron(IV)-oxo versus iron(IV)-imido complexes: which is the better oxidant?
in Angewandte Chemie (International ed. in English)
Vardhaman AK
(2011)
Nonheme ferric hydroperoxo intermediates are efficient oxidants of bromide oxidation.
in Chemical communications (Cambridge, England)
Tuttle W
(2015)
Interaction potentials, spectroscopy and transport properties of C + ( 2 P J ) and C + ( 4 P J ) with helium
in Molecular Physics
Tong X
(2015)
New insights into the molecular mechanism of methanol-induced inactivation of Thermomyces lanuginosus lipase: a molecular dynamics simulation study
in Molecular Simulation
Tia M
(2014)
VUV photodynamics and chiral asymmetry in the photoionization of gas phase alanine enantiomers.
in The journal of physical chemistry. A
Tia M
(2013)
Chiral Asymmetry in the Photoionization of Gas-Phase Amino-Acid Alanine at Lyman-a Radiation Wavelength
in The Journal of Physical Chemistry Letters
Thorp-Greenwood F
(2014)
Experimental and theoretical characterisation of phosphorescence from rhenium polypyridyl tricarbonyl complexes
in Polyhedron
Taylor M
(2015)
ß-Diketiminato Organolead Complexes: Structures, 207 Pb NMR, and Hammett Correlations
in Organometallics
Tamé-Reyes VM
(2012)
Spectroscopy of the à state of NO-alkane complexes (alkane = methane, ethane, propane, and n-butane).
in The Journal of chemical physics
Taatjes CA
(2013)
Direct measurements of conformer-dependent reactivity of the Criegee intermediate CH3CHOO.
in Science (New York, N.Y.)
Taatjes CA
(2012)
Direct measurement of Criegee intermediate (CH2OO) reactions with acetone, acetaldehyde, and hexafluoroacetone.
in Physical chemistry chemical physics : PCCP
Straker RN
(2016)
Computational ligand design in enantio- and diastereoselective ynamide [5+2] cycloisomerization.
in Nature communications
Staniforth M
(2013)
A generic p* shape resonance observed in energy-dependent photoelectron angular distributions from two-colour, resonant multiphoton ionization of difluorobenzene isomers.
in The Journal of chemical physics
Stanford MW
(2014)
Probing interactions through space using spin-spin coupling.
in Dalton transactions (Cambridge, England : 2003)
Sprick RS
(2016)
Visible-Light-Driven Hydrogen Evolution Using Planarized Conjugated Polymer Photocatalysts.
in Angewandte Chemie (International ed. in English)
Sohn TI
(2015)
Substrate-Controlled Asymmetric Total Syntheses of Microcladallenes A, B, and C Based on the Proposed Structures.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Sladojevich F
(2013)
Mechanistic investigations into the enantioselective Conia-ene reaction catalyzed by cinchona-derived amino urea pre-catalysts and Cu(I).
in Chemistry (Weinheim an der Bergstrasse, Germany)
Skipper CV
(2012)
The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study.
in Dalton transactions (Cambridge, England : 2003)
Skipper C
(2012)
Are Metal-Metal Interactions Involved in the Rising Enthalpies Observed in The Kubas Binding of H 2 to Hydrazine-Linked Hydrogen Storage Materials?
in The Journal of Physical Chemistry C
Singh W
(2016)
Dimerization and ligand binding in tyrosylprotein sulfotransferase-2 are influenced by molecular motions
in RSC Advances
Singh W
(2016)
Conformational Dynamics, Ligand Binding and Effects of Mutations in NirE an S-Adenosyl-L-Methionine Dependent Methyltransferase.
in Scientific reports
Singh W
(2016)
Conformational flexibility influences structure-function relationships in tyrosyl protein sulfotransferase-2
in RSC Advances
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 |