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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to ensure that grants on the web contains the most recent information but it is possible that some might be slightly out of date.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
Investigator
OrganisationDepartmentTotal Grant
Value (£)
A Supramolecular Gel Phase Crystallisation StrategySteed, Professor JWDurham, University ofChemistry 367,695
A Supramolecular Gel Phase Crystallisation StrategyDay, Professor GMUniversity of SouthamptonSch of Chemistry 279,757
A unified framework for quantum chemistry beyond the Born-Oppenheimer approximationKnowles, Professor PJCardiff UniversityChemistry 325,187
A unified framework for quantum chemistry beyond the Born-Oppenheimer approximationManby, Professor FRUniversity of BristolChemistry 345,241
Accelerated Discovery and Development of New Medicines: Prosperity Partnership for a Healthier NationKerr, Professor WJUniversity of StrathclydePure and Applied Chemistry 5,495,023
Accelerating catalyst design using reaction-path data miningHabershon, Dr SUniversity of WarwickChemistry 369,669
An EPSRC National Research Facility to facilitate Data Science in the Physical Sciences: The Physical Sciences Data science Service (PSDS)Coles, Professor SJUniversity of SouthamptonSch of Chemistry 2,996,067
Beyond Classical Molecular Dynamics: Developing DL_POLYAllan, Professor NLUniversity of BristolChemistry 548,153
Chemobots: Digital-Chemical-Robotics to Convert Code to Molecules and Complex SystemsCronin, Professor LUniversity of GlasgowSchool of Chemistry 5,034,017
Cloud-based methods to predict the druggability of protein-protein interactions: applications to cancer and antimicrobial resistance.Laughton, Professor CUniversity of NottinghamSch of Pharmacy 293,994
Computational Design and Engineering of Metal Oxide NanozymesMolinari, Dr MUniversity of HuddersfieldChemical Sciences 93,954
CONEXS: COllaborative NEtwork for X-ray SpectroscopyPenfold, Dr TJNewcastle UniversitySch of Natural & Environmental Sciences 103,012
CONEXS: COllaborative NEtwork for X-ray SpectroscopyDiaz-Moreno, Dr SDiamond Light SourceScience Division 29,237
Controlling photophysics and photochemistry via quantum superpositions of electronic states: towards attochemistryMarangos, Professor JImperial College LondonPhysics 1,031,907
Controlling photophysics and photochemistry via quantum superpositions of electronic states: towards attochemistryWorth, Professor GAUCLChemistry 479,550
Crystallisation in the Real World: Delivering Control through Theory and ExperimentMeldrum, Professor FUniversity of LeedsSch of Chemistry 5,436,236
Designed Synthesis of Zeolites for Environmental and Biorenewables CatalysisCox, Dr PUniversity of PortsmouthSch of Pharmacy & Biomedical Sciences 353,509
Designed Synthesis of Zeolites for Environmental and Biorenewables CatalysisWright, Professor PAUniversity of St AndrewsChemistry 458,760
Designed Synthesis of Zeolites for Environmental and Biorenewables CatalysisBeale, Professor AUCLChemistry 318,462
Discovering twisted bilayer materials with strong electron correlationsLischner, Dr JImperial College LondonMaterials 445,157
Discovery of New Singlet Fission MaterialsTroisi, Professor AUniversity of LiverpoolChemistry 233,687
Dynamical Chemical ProcessesMcKendrick, Professor KGHeriot-Watt UniversitySch of Engineering and Physical Science 1,277,251
EPSRC CDT in Sustainable Approaches to Biomedical Science: Responsible and Reproducible Research - SABS:R^3Gavaghan, Professor DUniversity of OxfordSABS CDT 5,348,003
EPSRC Centre for Doctoral Training in Automated Chemical Synthesis Enabled by Digital Molecular TechnologiesGaunt, Professor MUniversity of CambridgeChemistry 6,229,128
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 SystemsBhaseen, Dr MJKings College LondonMathematics 3,870,473
EPSRC Centre for Doctoral Training in Modelling of Heterogeneous SystemsStaunton, Professor JBUniversity of WarwickPhysics 5,752,474
EPSRC Centre for Doctoral Training in Next Generation Synthesis & Reaction TechnologyHii, Professor KK(Imperial College LondonChemistry 6,134,110
EPSRC Centre for Doctoral Training in Science and Engineering in Arts, Heritage and ArchaeologyCassar, Professor MUCLBartlett Sch of Env, Energy & Resources 4,717,896
EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences.Wilson, Professor MUniversity of OxfordTheory and Modelling in Chem Sci CDT 4,456,567
EPSRC Centre for Doctoral Training in Theory and Simulation of MaterialsMostofi, Professor AImperial College LondonPhysics 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
Excitations in Complex Environments: Multiphysics embedding for large scale electronic structureHine, Dr NDMUniversity of WarwickPhysics 609,469
Fundamental Studies of Electron Correlation with Applications to DFTManby, Professor FRUniversity of BristolChemistry 22,218
Fundamental Studies of Electron Correlation with Applications to DFTCox, Professor HUniversity of SussexSch of Life Sciences 363,387
High-throughput screening of polycrystalline solar absorbers (Ext.)Mckenna, Professor KPUniversity of YorkPhysics 478,556
Integrated computational and synthetic tools to drive the discovery of orthosteric protein-protein interaction inhibitorsWilson, Professor AJUniversity of LeedsSch of Chemistry 2,751,527
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 SouthamptonSch of Chemistry 398,768
Local Tracking of Single Ions Dynamics at Solid-Liquid InterfacesVoitchovsky, Dr KDurham, University ofPhysics 1,171,291
Mechanochemistry in LubricationSpikes, Professor HAImperial College LondonMechanical Engineering 578,903
Molecular Migration in Complex Matrices: Towards Predictive Design of Structured ProductsWilson, Professor MRDurham, University ofChemistry 1,034,684
Novel computational routes to materials discoveryBartok-Partay, Dr LLUniversity of WarwickChemistry 686,288
Novel Enhanced Sampling Methods in Multiscale ModelingRosta, Dr EKings College LondonChemistry 819,960
Novel Non-linear Optical-Fibre Sources for Time-resolved Molecular Dynamics: Towards the Next Generation of Ultrafast SpectroscopyTownsend, Dr DHeriot-Watt UniversitySch of Engineering and Physical Science 588,864
Prosperity Partnership Call 3 Strategic Students-Eli Lilly and Imperial College LondonAdjiman, Professor CSImperial College LondonChemical Engineering 655,000
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 Dynamics of Radical Pairs Reactions in Membranes: Elucidating Magnetic Field Effects in Lipid AutoxidationKattnig, Dr D RUniversity of ExeterPhysics 101,061
Rational design of photoactive molecules using "black box" quantum dynamics simulationsHabershon, Dr SUniversity of WarwickChemistry 511,707
Rational design of photoactive molecules using "black box" quantum dynamics simulationsO'Reilly, Professor RKUniversity of BirminghamSchool of Chemistry 96,327
Rational design of photoactive molecules using "black box" quantum dynamics simulationsWorth, Professor GAUCLChemistry 392,509
Scrolling, Braiding and Branching in Fibrous Soft MaterialsSteed, Professor JWDurham, University ofChemistry 408,332
Shining light on cold atmospheric plasmas and their interaction with liquidsRiley, Professor DQueen's University of BelfastSch of Mathematics and Physics 246,852
Shining light on cold atmospheric plasmas and their interaction with liquidsRitchie, Professor GADUniversity of OxfordOxford Chemistry 449,702
Software for experimentally driven macromolecular modellingDegiacomi, Dr MDurham, University ofChemistry 687,453
Support for the UKCP consortiumProbert, Professor MUniversity of YorkPhysics 471,671
Support for the UKCP consortiumYates, Dr JRUniversity of OxfordMaterials 12,196
Support for the UKCP consortiumTeobaldi, Dr GSTFC Laboratories (Grouped)Scientific Computing Department 6,500
Support for the UKCP consortiumBowler, Professor DRUCLPhysics and Astronomy 27,281
Support for the UKCP consortiumRefson, Professor KRoyal Holloway, Univ of LondonPhysics 13,828
Support for the UKCP consortiumPickard, Professor CJUniversity of CambridgeMaterials Science & Metallurgy 58,027
Support for the UKCP consortiumHine, Dr NDMUniversity of WarwickPhysics 20,078
Support for the UKCP consortiumHarrison, Professor NImperial College LondonChemistry 34,659
Support for the UKCP consortiumJochym, Dr DSTFC Laboratories (Grouped)Scientific Computing Department 8,928
Support for the UKCP consortiumSkylaris, Professor CUniversity of SouthamptonSch of Chemistry 11,378
Support for the UKCP consortiumKohanoff, Professor JQueen's University of BelfastSch of Mathematics and Physics 26,319
Support for the UKCP consortiumClark, Professor SJDurham, University ofPhysics 11,336
Support for the UKCP consortiumMolteni, Professor CKings College LondonPhysics 9,987
Support for the UKCP consortiumAckland, Professor GJUniversity of EdinburghSch of Physics and Astronomy 23,625
Surface and Interface Toolkit for the Materials Chemistry CommunityWoodley, Professor SMUCLChemistry 693,837
Sustainable RSE Careers for Sustainable Software DevelopmentWoods, Dr CJUniversity of BristolFaculty of Science 488,453
Towards a Parameter-Free Theory for Electrochemical Phenomena at the Nanoscale (NanoEC)Cucinotta, Dr CImperial College LondonChemistry 1,291,989
Towards the Computational Design of Highly Emissive Organic-Single CrystalsCrespo-Otero, Dr RQueen Mary University of LondonSch of Biological and Chemical Sciences 202,873
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
Unravelling interfacial dynamics at the plasma-liquid boundaryHasan, Dr MUniversity of LiverpoolElectrical Engineering and Electronics 226,283

Total Number of Grants: 76
Total Value of Grants: £99,500,137

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