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EPSRC Support by Research Area in Computational & Theoretical Chemistry

Research areas are used to describe EPSRC's portfolio of excellent long term research and high quality postgraduate training.

Grants are classified using one or more research areas. All the grants listed below have some relevance to this research area. The value of the investment is the total awarded by EPSRC and does not reflect the proportion assigned to this research area.

We always try to ensure that grants on the web contains the most recent information but it is possible that some might be slightly out of date.

Grant TitlePrincipal
OrganisationDepartmentTotal Grant
Value (£)
A fully quantum theory of ultrafast chemical dynamics.Shalashilin, Professor DUniversity of LeedsSch of Chemistry 317,697
A novel generic method for prediction of spectral line shapes from Molecular Dynamics modelling: Application to EPROganesyan, Dr VUniversity of East AngliaChemistry 213,632
Application of large-scale quantum mechanical simulation to the development of future drug therapiesCole, Dr DNewcastle UniversitySch of Natural Sciences & Env Sciences 98,632
Atomistic simulations of co-crystal formation via mechanochemistryTribello, Dr GAQueen's University of BelfastSch of Mathematics and Physics 98,019
Beyond Classical Molecular Dynamics: Developing DL_POLYAllan, Professor NLUniversity of BristolChemistry 548,153
BristolBridge: Bridging the Gaps between the Engineering and Physical Sciences and Antimicrobial ResistanceMulholland, Professor AJUniversity of BristolChemistry 592,169
Building Capability and Support in Research SoftwareCroucher, Dr MUniversity of SheffieldComputer Science 507,675
CCP5 Flagship DL_MONTE: Monte Carlo Simulation of Condensed PhasesWilding, Professor NUniversity of BathPhysics 725,606
Characterisation of electron transport in a bacterial nano-wire protein through high performance computing and experimentationButt, Professor JNUniversity of East AngliaChemistry 313,231
Characterisation of electron transport in bacterial nano-wire proteins through high performance computing and experimentationBlumberger, Professor JUCLPhysics and Astronomy 321,328
Chemical Applications of Velocity and Spatial ImagingAshfold, Professor MUniversity of BristolChemistry 4,663,077
Chemomechanics: a bridge across the formidable gapBoulatov, Dr RUniversity of LiverpoolChemistry 985,447
Cloud-based methods to predict the druggability of protein-protein interactions: applications to cancer and antimicrobial resistance.Laughton, Dr CAUniversity of NottinghamSch of Pharmacy 293,994
Computational Design and Engineering of Metal Oxide NanozymesMolinari, Dr MUniversity of HuddersfieldChemical Sciences 93,954
Computational Modelling of the Formation and Stability of Supported Particles of Catalytic ImportanceRoldan, Dr ACardiff UniversityChemistry 99,369
Computational X-ray SpectroscopyBesley, Dr NAUniversity of NottinghamSch of Chemistry 311,285
Computationally Designed Templates for Exquisite Control of Polymorphic FormPrice, Professor SLUCLChemistry 1,248,345
Computer simulation of metal-amyloid interaction and its role in plaque formationPlatts, Dr JACardiff UniversityChemistry 342,364
CP2KSlater, Dr BUCLChemistry 28,017
CP2K-UKKantorovich, Professor LKings College LondonPhysics 253,403
Cross-scale prediction of Antimicrobial Resistance: from molecules to populations.Keeling, Professor MUniversity of WarwickMathematics 501,448
Dynamical Chemical ProcessesMcKendrick, Professor KGHeriot-Watt UniversitySch of Engineering and Physical Science 1,277,251
Electrotrotunable Molecular AlarmKornyshev, Professor AAImperial College LondonDept of Chemistry 629,902
Embedded mean-field theory: chemical simulation in complex environmentsManby, Professor FRUniversity of BristolChemistry 297,156
EPSRC Centre for Doctoral Training in Computational Methods for Materials SciencePayne, Professor MCUniversity of CambridgePhysics 4,521,213
EPSRC Centre for Doctoral Training in Cross-Disciplinary Approaches to Non-Equilibrium SystemsSollich, Professor PKings College LondonMathematics 3,870,473
EPSRC Centre for Doctoral Training in Science and Engineering in Arts, Heritage and ArchaeologyCassar, Professor MUCLBartlett Sch of Env, Energy & Resources 4,716,487
EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences.Logan, Professor DEUniversity of OxfordTheory and Modelling in Chem Sci CDT 4,456,567
EPSRC Centre for Doctoral Training in Theory and Simulation of MaterialsMostofi, Dr AImperial College LondonDept of Physics 4,356,843
EPSRC Flagship Software - BioSimSpace: A shared space for the community development of biomolecular simulation workflowsMichel, Dr JUniversity of EdinburghSch of Chemistry 523,963
EPSRC UK National Chemical Database ServiceKidd, RichardRoyal Society of ChemistryUNLISTED 2,299,999
Excitations in Complex Environments: Multiphysics embedding for large scale electronic structureHine, Dr NDMUniversity of WarwickPhysics 609,469
First principles design of novel ammonia synthesis catalystsHargreaves, Professor JSUniversity of GlasgowSchool of Chemistry 316,516
Fundamental Studies of Electron Correlation with Applications to DFTManby, Professor FRUniversity of BristolChemistry 22,218
Fundamental Studies of Electron Correlation with Applications to DFTCox, Dr HUniversity of SussexSch of Life Sciences 363,387
High Resolution Solid State Nitrogen-14 NMRCarravetta, Dr MUniversity of SouthamptonSchool of Chemistry 475,926
High-throughput screening of polycrystalline solar absorbers (Ext.)Mckenna, Dr KPUniversity of YorkPhysics 478,556
Identifying Energy Dispersal Pathways in Bare and Hydrated Nuclear Bases: A New Dimension in Nanosecond Electronic SpectroscopyWright, Professor TUniversity of NottinghamSch of Chemistry 717,205
Integrated computational and synthetic tools to drive the discovery of orthosteric protein-protein interaction inhibitorsWilson, Professor AJUniversity of LeedsSch of Chemistry 2,751,527
Integrated Computational Solutions for CatalysisDe Leeuw, Professor NHCardiff UniversityChemistry 1,019,445
Integration of Computation and Experiment for Accelerated Materials DiscoveryRosseinsky, Professor MUniversity of LiverpoolChemistry 6,650,587
Intrinsically Multifunctional Energy Landscapes: A New Paradigm for Molecular DesignWales, Professor DUniversity of CambridgeChemistry 1,000,753
Investigating lipophilicity and hydrogen bonding properties of functionalised aliphatic compoundsLinclau, Professor BUniversity of SouthamptonSchool of Chemistry 398,768
Knowledge Led Structure Prediction for NanostructuresWoodley, Dr SMUCLChemistry 665,124
Mechanochemistry in LubricationSpikes, Professor HAImperial College LondonDept of Mechanical Engineering 578,903
Molecular Dynamics and EPR spectroscopy on lipid bilayers: new approaches to study biological membranesOganesyan, Dr VUniversity of East AngliaChemistry 464,262
Molecular Dynamics and EPR spectroscopy on lipid bilayers: new approaches to study biological membranesWilson, Professor MRDurham, University ofChemistry 54,337
Molecular Migration in Complex Matrices: Towards Predictive Design of Structured ProductsWilson, Professor MRDurham, University ofMathematical Sciences 1,034,684
New Insights, New Catalysts and New Processes using Enantioselective Carbonylations.Clarke, Professor MLUniversity of St AndrewsChemistry 520,535
New modelling capability for nano-confined phase change materialsMorris, Dr AJUniversity of CambridgePhysics 327,795
New modelling capability for nano-confined phase change materialsQuigley, Dr DUniversity of WarwickPhysics 403,977
Nicotinic Ligand Development to Target Smoking Cessation and Gain a Molecular Level Understanding of Partial AgonismGallagher, Professor TUniversity of BristolChemistry 724,553
Non-classical paramagnetic susceptibility and anisotropy in lanthanide coordination complexes: a combined experimental and theoretical studyMcInnes, Professor EJLUniversity of Manchester, TheChemistry 295,760
Non-classical paramagnetic susceptibility and anisotropy in lanthanide coordination complexes: a combined experimental and theoretical studyParker, Professor DDurham, University ofChemistry 348,542
Non-classical paramagnetic susceptibility and anisotropy in lanthanide coordination complexes: a combined experimental and theoretical studyKuprov, Dr IUniversity of SouthamptonSchool of Chemistry 271,377
Photoelectron spectroscopy in a liquid microjet: unravelling the excited state dynamics of photoactive proteinsFielding, Professor HUCLChemistry 774,650
Predicting drug-target binding kinetics through multiscale simulationsMulholland, Professor AJUniversity of BristolChemistry 225,397
Predicting drug-target binding kinetics through multi-scale simulationsGervasio, Professor FUCLChemistry 245,251
Putting Low Coordination into Practice by the Exploration of Metal-sigma-Interactions: Fundamentals, New Catalysts and Catalysis for New MaterialsWeller, Professor AUniversity of OxfordOxford Chemistry 1,908,377
Quantum tunnelling in water clustersAlthorpe, Professor SCUniversity of CambridgeChemistry 397,354
Realising the combined potential of solid-state NMR and structural databasesHodgkinson, Dr PDurham, University ofChemistry 356,797
Rethinking the models of charge transport in polymeric semiconductorsTroisi, Professor AUniversity of LiverpoolChemistry 176,659
Shining light on cold atmospheric plasmas and their interaction with liquidsRitchie, Professor GADUniversity of OxfordOxford Chemistry 449,702
Shining light on cold atmospheric plasmas and their interaction with liquidsRiley, Professor DQueen's University of BelfastSch of Mathematics and Physics 246,852
Software for experimentally driven macromolecular modellingDegiacomi, Dr MDurham, University ofChemistry 687,453
Strong correlation meets materials modelling: DMFT and GW in CASTEPProbert, Professor MUniversity of YorkPhysics 22,563
Strong Correlation meets Materials Modelling: DMFT and GW in CASTEPWeber, Dr CRKings College LondonPhysics 268,181
Strong Correlation meets Materials Modelling: DMFT and GW in CASTEPRefson, Professor KRoyal Holloway, Univ of LondonPhysics 283,808
Strong correlation meets materials modelling:DMFT and GW in CastepClark, Professor SJDurham, University ofPhysics 36,073
Support for the UKCP consortiumJochym, Dr DSTFC Laboratories (Grouped)Scientific Computing Department 8,928
Support for the UKCP consortiumPickard, Professor CJUniversity of CambridgeMaterials Science & Metallurgy 58,027
Support for the UKCP consortiumProbert, Professor MUniversity of YorkPhysics 471,671
Support for the UKCP consortiumKohanoff, Professor JQueen's University of BelfastSch of Mathematics and Physics 26,319
Support for the UKCP consortiumHarrison, Professor NImperial College LondonDept of Chemistry 34,659
Support for the UKCP consortiumAckland, Professor GJUniversity of EdinburghSch of Physics and Astronomy 23,625
Support for the UKCP consortiumClark, Professor SJDurham, University ofPhysics 11,336
Support for the UKCP consortiumHine, Dr NDMUniversity of WarwickPhysics 20,078
Support for the UKCP consortiumRefson, Professor KRoyal Holloway, Univ of LondonPhysics 13,828
Support for the UKCP consortiumSkylaris, Professor CUniversity of SouthamptonSchool of Chemistry 11,378
Support for the UKCP consortiumBowler, Professor DRUCLPhysics and Astronomy 27,281
Support for the UKCP consortiumYates, Dr JRUniversity of OxfordMaterials 12,196
Support for the UKCP consortiumMolteni, Professor CKings College LondonPhysics 9,987
Support for the UKCP consortiumTeobaldi, Dr GUniversity of LiverpoolChemistry 10,401
Surface and Interface Toolkit for the Materials Chemistry CommunityWoodley, Dr SMUCLChemistry 693,837
Sustainable RSE Careers for Sustainable Software DevelopmentWoods, Dr CJUniversity of BristolFaculty of Science 488,453
The Excited State Properties of Thermally Activated Delayed Fluorescence Emitters: A Computational Study Towards Molecular DesignPenfold, Dr TJNewcastle UniversitySch of Natural Sciences & Env Sciences 86,106
The Non-Covalent Chemistry of Complex SystemsHunter, Professor CAUniversity of CambridgeChemistry 1,931,485
The UK Catalysis HubCatlow, Professor RUCLChemistry 3,725,183
The UK Catalysis HubHutchings, Professor GCardiff UniversityChemistry 3,193,284
The UK Catalysis HubDavidson, Professor MGUniversity of BathChemistry 2,982,926
The UK Catalysis HubHardacre, Professor CUniversity of Manchester, TheChem Eng and Analytical Science 1,753,343
The UK High-End Computing Consortium for Biomolecular SimulationMulholland, Professor AJUniversity of BristolChemistry 288,481
Towards a Parameter-Free Theory for Electrochemical Phenomena at the Nanoscale (NanoEC)Cucinotta, Dr CImperial College LondonDept of Chemistry 1,291,989
Transition metal controlled nitrogen chemistry in zeolite and protein environments using a unified quantum embedding modelKeal, Dr TWSTFC Laboratories (Grouped)Scientific Computing Department 1,022,120
Understanding polymer - drug interactions and their role in formulation of medicinesGarnett, Professor MCUniversity of NottinghamSch of Pharmacy 689,931

Total Number of Grants: 97
Total Value of Grants: £85,452,582

The grant value may include the cost of access to facilities (these funds are not awarded to the grant holding organisation).