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
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)
Knight FR
(2015)
Conformational dependence of through-space tellurium-tellurium spin-spin coupling in peri-substituted bis(tellurides).
in Chemistry (Weinheim an der Bergstrasse, Germany)
Kritikou S
(2015)
Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H-Ar.
in Journal of chemical theory and computation
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
Kumar D
(2012)
Mechanism of S-oxygenation by a cysteine dioxygenase model complex.
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)
Kumar D
(2012)
Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes.
in The journal of physical chemistry. B
Kumar S
(2014)
Long-range electron transfer triggers mechanistic differences between iron(IV)-oxo and iron(IV)-imido oxidants.
in Journal of the American Chemical Society
Kurbangalieva A
(2014)
Oxidative addition to palladium(0) diphosphine complexes: observations of mechanistic complexity with iodobenzene as reactant.
in Chemistry (Weinheim an der Bergstrasse, Germany)
König SN
(2014)
Fast magnetic relaxation in an octahedral dysprosium tetramethyl-aluminate complex.
in Dalton transactions (Cambridge, England : 2003)
Lapthorn C
(2013)
Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules?
in Rapid communications in mass spectrometry : RCM
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)
Latifi R
(2011)
Manganese substituted Compound I of cytochrome P450 biomimetics: a comparative reactivity study of Mn(V)-oxo versus Mn(IV)-oxo species.
in Archives of biochemistry and biophysics
Latifi R
(2012)
Regioselectivity of aliphatic versus aromatic hydroxylation by a nonheme iron(II)-superoxo complex.
in Physical chemistry chemical physics : PCCP
Latifi R
(2013)
Does hydrogen-bonding donation to manganese(IV)-oxo and iron(IV)-oxo oxidants affect the oxygen-atom transfer ability? A computational study.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Latifi R
(2012)
Predictive studies of H-atom abstraction reactions by an iron(IV)-oxo corrole cation radical oxidant.
in Chemical communications (Cambridge, England)
Law MM
(2013)
The vibrational bound states of isomerising disilyne.
in The Journal of chemical physics
Law MM
(2012)
The potential energy surface of isomerising disilyne.
in Physical chemistry chemical physics : PCCP
Lawson JR
(2013)
Haloboration of internal alkynes with boronium and borenium cations as a route to tetrasubstituted alkenes.
in Angewandte Chemie (International ed. in English)
Lee D
(2016)
Efficient Preparation of TMSCCl 2 Br and Its Use in Dichlorocyclopropanation of Electron-Deficient Alkenes
in Chemistry - A European Journal
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
Lee EP
(2012)
Spectroscopy of the simplest Criegee intermediate CH2OO: simulation of the first bands in its electronic and photoelectron spectra.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Leeladee P
(2013)
Generation of a high-valent iron imido corrolazine complex and NR group transfer reactivity.
in Inorganic chemistry
Leeladee P
(2012)
Valence Tautomerism in a High-Valent Manganese-Oxo Porphyrinoid Complex Induced by a Lewis Acid
in Journal of the American Chemical Society
Lehmann C
(2013)
Imaging photoelectron circular dichroism of chiral molecules by femtosecond multiphoton coincidence detection
in The Journal of Chemical Physics
Leidlmair C
(2012)
Ionization of methane clusters in helium nanodroplets.
in Chemphyschem : a European journal of chemical physics and physical chemistry
Lin T
(2013)
Molecular Origins of the High-Performance Nonlinear Optical Susceptibility in a Phenolic Polyene Chromophore: Electron Density Distributions, Hydrogen Bonding, and ab Initio Calculations
in The Journal of Physical Chemistry C
Lin TJ
(2011)
An ONIOM study of the spin density distribution of the QA site plastosemiquinone in the photosystem II reaction center.
in The journal of physical chemistry. B
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
Lind TK
(2015)
Antimicrobial peptide dendrimer interacts with phosphocholine membranes in a fluidity dependent manner: A neutron reflection study combined with molecular dynamics simulations.
in Biochimica et biophysica acta
Liu X
(2012)
Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.
in The journal of physical chemistry. A
Liu X
(2011)
Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473.
in Acta crystallographica. Section B, Structural science
Liu X
(2014)
Temperature insensitive fluorescence intensity in a coumarin monomer-aggregate coupled system.
in Chemical communications (Cambridge, England)
Liu X
(2014)
Dye Aggregation and Complex Formation Effects in 7-(Diethylamino)-coumarin-3-carboxylic Acid
in The Journal of Physical Chemistry C
Liu X
(2013)
Molecular Origins of Dye Aggregation and Complex Formation Effects in Coumarin 343
in The Journal of Physical Chemistry C
Liu X
(2013)
Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B
in The Journal of Physical Chemistry C
Liu X
(2013)
Molecular Design of UV-vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts
in The Journal of Physical Chemistry C
Ma L
(2013)
Conformation-resolved UV spectra of Pb(II) complexes: a gas phase study of the sandwich structures [Pb(toluene)2]2+ and [Pb(benzene)2]2+.
in The Journal of chemical physics
Maniruzzaman M
(2015)
Molecular modeling as a predictive tool for the development of solid dispersions.
in Molecular pharmaceutics
Maniruzzaman M
(2013)
Drug-polymer intermolecular interactions in hot-melt extruded solid dispersions.
in International journal of pharmaceutics
Manzoor S
(2015)
A theoretical study of the reaction kinetics of amines released into the atmosphere from CO2 capture
in International Journal of Greenhouse Gas Control
Martin E
(2012)
Hydrogen bonding and spin density distribution in the QB semiquinone of bacterial reaction centers and comparison with the QA site
in Biochimica et Biophysica Acta (BBA) - Bioenergetics
Masters SL
(2015)
Molecular structure of 1,2-bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the gas, liquid, and solid phases: unusual conformational changes between phases.
in The journal of physical chemistry. A
Masters SL
(2013)
The re-determination of the molecular structure of antimony(III) oxide using very-high-temperature gas electron diffraction (VHT-GED).
in Dalton transactions (Cambridge, England : 2003)
McDonagh JL
(2016)
Are the Sublimation Thermodynamics of Organic Molecules Predictable?
in Journal of chemical information and modeling
McKechnie S
(2015)
On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies.
in The Journal of chemical physics
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 |