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
Protchenko AV
(2013)
A generic one-pot route to acyclic two-coordinate silylenes from silicon(IV) precursors: synthesis and structural characterization of a silylsilylene.
in Angewandte Chemie (International ed. in English)
Protchenko AV
(2012)
A stable two-coordinate acyclic silylene.
in Journal of the American Chemical Society
Pubill-Ulldemolins C
(2015)
Origins of observed reactivity and specificity in the addition of B2Cl4 and analogues to unsaturated compounds.
in Organic & biomolecular chemistry
Quesne MG
(2013)
Cysteine protease inhibition by nitrile-based inhibitors: a computational study.
in Frontiers in chemistry
Quesne MG
(2012)
Regioselectivity of substrate hydroxylation versus halogenation by a nonheme iron(IV)-oxo complex: possibility of rearrangement pathways.
in Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry
Quesne MG
(2014)
Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Rafiee Fanood MM
(2015)
Enantioselective femtosecond laser photoionization spectrometry of limonene using photoelectron circular dichroism.
in Physical chemistry chemical physics : PCCP
Raskatov J
(2013)
Chiral recognition in contact ion-pairs; observation, characterization and analysis
in Chemical Science
Reilly A
(2013)
Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone
in Journal of Applied Crystallography
Rhyman L
(2012)
A study of the atmospherically important reactions between dimethyl selenide (DMSe) and molecular halogens (X2 = Cl2, Br2, and I2) with ab initio calculations.
in The journal of physical chemistry. A
Richardson RD
(2015)
Dual wavelength asymmetric photochemical synthesis with circularly polarized light.
in Chemical science
Riley KE
(2012)
Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.
in The journal of physical chemistry. A
Rix K
(2015)
Chemo- and diastereoselectivities in the electrochemical reduction of maleimides.
in ChemSusChem
Roeterdink W
(2014)
Hexapole transmission spectrum of formaldehyde oxide
in Chemical Physics Letters
Roffe GW
(2013)
Computational study of the coordination of methane to first row transition metal dication complexes.
in The journal of physical chemistry. A
Romain C
(2016)
Chemoselective Polymerizations from Mixtures of Epoxide, Lactone, Anhydride, and Carbon Dioxide.
in Journal of the American Chemical Society
Romanova J
(2017)
Engineering Tunable Single and Dual Optical Emission from Ru(II)-Polypyridyl Complexes through Excited State Design
in The Journal of Physical Chemistry C
Romanova J
(2016)
Relationship between Metallophilic Interactions and Luminescent Properties in Pt(II) Complexes: TD-DFT Guide for the Molecular Design of Light-Responsive Materials
in The Journal of Physical Chemistry C
Roscioni O
(2013)
Structural Characterization of Supported Rh I (CO) 2 /?-Al 2 O 3 Catalysts by Periodic DFT Calculations
in The Journal of Physical Chemistry C
Roscioni OM
(2012)
Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes.
in Journal of computational chemistry
Roy S
(2014)
Development of GoSlo-SR-5-69, a potent activator of large conductance Ca2+-activated K+ (BK) channels.
in European journal of medicinal chemistry
Sahoo D
(2015)
Hydrogen-bonding interactions trigger a spin-flip in iron(III) porphyrin complexes.
in Angewandte Chemie (International ed. in English)
Sahu S
(2013)
Secondary coordination sphere influence on the reactivity of nonheme iron(II) complexes: an experimental and DFT approach.
in Journal of the American Chemical Society
Sahu S
(2014)
Direct observation of a nonheme iron(IV)-oxo complex that mediates aromatic C-F hydroxylation.
in Journal of the American Chemical Society
Sainna MA
(2015)
Spin-state ordering in hydroxo-bridged diiron(III)bisporphyrin complexes.
in Inorganic chemistry
Sallmann M
(2015)
Structure and mechanism leading to formation of the cysteine sulfinate product complex of a biomimetic cysteine dioxygenase model.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Sameera WM
(2011)
On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study.
in Dalton transactions (Cambridge, England : 2003)
Schio L
(2016)
A Study of H2O2 with Threshold Photoelectron Spectroscopy (TPES) and Electronic Structure Calculations: Redetermination of the First Adiabatic Ionization Energy (AIE).
in The journal of physical chemistry. A
Schröder F
(2015)
Transforming Benzophenoxazine Laser Dyes into Chromophores for Dye-Sensitized Solar Cells: A Molecular Engineering Approach
in Advanced Energy Materials
Schwabedissen J
(2014)
Gas-phase structures of sterically crowded disilanes studied by electron diffraction and quantum chemical methods: 1,1,2,2-tetrakis(trimethylsilyl)disilane and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane.
in Dalton transactions (Cambridge, England : 2003)
Sen A
(2014)
Solvent evaporation versus proton transfer in nucleobase-Pt(CN)(4,6)²? dianion clusters: a collisional excitation and electronic laser photodissociation spectroscopy study.
in Physical chemistry chemical physics : PCCP
Sen A
(2014)
Mapping the UV Photophysics of Platinum Metal Complexes Bound to Nucleobases: Laser Spectroscopy of Isolated Uracil·Pt(CN)4(2-) and Uracil·Pt(CN)6(2-) Complexes.
in The journal of physical chemistry letters
Sen A
(2015)
Photoelectron spectroscopy of hexachloroplatinate-nucleobase complexes: Nucleobase excited state decay observed via delayed electron emission.
in The Journal of chemical physics
Sen A
(2014)
Communication: Photoactivation of nucleobase bound platinumII metal complexes: Probing the influence of the nucleobase
in The Journal of Chemical Physics
Shallcross DE
(2015)
Reaction between CH3O2 and BrO radicals: a new source of upper troposphere lower stratosphere hydroxyl radicals.
in The journal of physical chemistry. A
Sharples KM
(2013)
An ENDOR and DFT analysis of hindered methyl group rotations in frozen solutions of bis(acetylacetonato)-copper(II).
in Physical chemistry chemical physics : PCCP
Shepherd DJ
(2013)
Structure reassignment of laurefurenynes A and B by computation and total synthesis.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Shepperson B
(2011)
Ionization of doped helium nanodroplets: residual helium attached to diatomic cations and their clusters.
in The journal of physical chemistry. A
Shepperson B
(2012)
Communication: Electron impact ionization of binary H2O/X clusters in helium nanodroplets: an ab initio perspective.
in The Journal of chemical physics
Sheshenev A
(2013)
Methylene-Bridged Bis(imidazoline)-Derived 2-Oxopyrimidinium Salts as Catalysts for Asymmetric Michael Reactions
in Angewandte Chemie International Edition
Sheshenev AE
(2013)
Levonantradol: asymmetric synthesis and structural analysis.
in Chemical communications (Cambridge, England)
Sheshenev AE
(2013)
New chiral zwitterionic phosphorus heterocycles: synthesis, structure, properties and application as chiral solvating agents.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Simón L
(2015)
Origins of asymmetric phosphazene organocatalysis: computations reveal a common mechanism for nitro- and phospho-aldol additions.
in The Journal of organic chemistry
Singh W
(2016)
Dimerization and ligand binding in tyrosylprotein sulfotransferase-2 are influenced by molecular motions
in RSC Advances
Singh W
(2016)
Conformational flexibility influences structure-function relationships in tyrosyl protein sulfotransferase-2
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
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
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)
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)
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)
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 |