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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to ensure that grants on the web contains the most recent information but it is possible that some might be slightly out of date.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 Joined-up Approach for New Molecular Simulation Technologies To Harness Ultrafast PhotochemistryPaterson, Professor MJHeriot-Watt UniversitySch of Engineering and Physical Science 524,400
A Joined-up Approach to New Molecular Simulation Technologies to Harness Ultrafast PhotochemistryKirrander, Dr AJMUniversity of EdinburghSch of Chemistry 486,146
A New Effect in Ultrafast X-ray ScatteringKirrander, Dr AJMUniversity of EdinburghSch of Chemistry 612,276
A Supramolecular Gel Phase Crystallisation StrategySteed, Professor JWDurham, University ofChemistry 367,695
A unified framework for quantum chemistry beyond the Born-Oppenheimer approximationManby, Professor FRUniversity of BristolChemistry 345,241
A unified framework for quantum chemistry beyond the Born-Oppenheimer approximationKnowles, Professor PJCardiff UniversityChemistry 325,187
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, Professor 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
AQuA DIP: Advanced Quantum Approaches to Double Ionisation ProcessesBrown, Dr ACQueen's University of BelfastSch of Mathematics and Physics 865,857
Are metastable polymorphs stable solid solutions?Cruz-Cabeza, Dr AUniversity of Manchester, TheChem Eng and Analytical Science 299,326
BasisFlow: Machine learning for tailor made quantum chemistryHill, Dr JUniversity of SheffieldChemistry 327,493
CCP5++: Integrating Computer Simulation of Condensed Phases with experiments and data science.Carbone, Professor PUniversity of Manchester, TheChem Eng and Analytical Science 366,829
Chemical recycling of electronic waste for sustainable livelihoods and material consumption in IndiaLove, Professor JBUniversity of EdinburghSch of Chemistry 398,820
Chemobots: Digital-Chemical-Robotics to Convert Code to Molecules and Complex SystemsCronin, Professor LUniversity of GlasgowSchool of Chemistry 5,034,017
Coherent Chemistry: Ultrabroadband Two-dimensional Electronic SpectroscopyMeech, Professor SUniversity of East AngliaChemistry 880,259
Complex Chemistry and Chemical ActivationSeakins, Professor PUniversity of LeedsSch of Chemistry 809,674
Complex Chemistry and Chemical ActivationRitchie, Professor GADUniversity of OxfordOxford Chemistry 313,151
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 attochemistryWorth, Professor GAUCLChemistry 479,550
Controlling photophysics and photochemistry via quantum superpositions of electronic states: towards attochemistryMarangos, Professor JImperial College LondonPhysics 1,031,907
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 CatalysisWright, Professor PAUniversity of St AndrewsChemistry 458,760
Designed Synthesis of Zeolites for Environmental and Biorenewables CatalysisBeale, Professor AUCLChemistry 318,462
Designed Synthesis of Zeolites for Environmental and Biorenewables CatalysisCox, Professor PUniversity of PortsmouthSch of Pharmacy & Biomedical Sciences 353,509
Digital navigation of chemical space for functionRosseinsky, Professor MUniversity of LiverpoolChemistry 8,699,373
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 ScienceElliott, Professor JAUniversity of CambridgeMaterials Science & Metallurgy 4,544,989
EPSRC Centre for Doctoral Training in Cross-Disciplinary Approaches to Non-Equilibrium SystemsBhaseen, Dr MJKings College LondonMathematics 3,913,751
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 4,766,019
EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences.Wilson, Professor MUniversity of OxfordTheory and Modelling in Chem Sci CDT 4,516,754
EPSRC Centre for Doctoral Training in Theory and Simulation of MaterialsMostofi, Professor AImperial College LondonPhysics 4,411,439
Exploring All-Solid-State Batteries using First-Principles Modelling: Effective Computational Strategies towards Better BatteriesKarasulu, Dr BUniversity of WarwickChemistry 1,269,958
Fundamental Studies of Electron Correlation with Applications to DFTCox, Professor HUniversity of SussexSch of Life Sciences 363,387
Integrated computational and synthetic tools to drive the discovery of orthosteric protein-protein interaction inhibitorsWilson, Professor AJUniversity of LeedsSch of Chemistry 2,751,527
Intrinsically Multifunctional Energy Landscapes: A New Paradigm for Molecular DesignWales, Professor DUniversity of CambridgeChemistry 1,000,753
Light Element Analysis Facility - LEAFIrvine, Professor JUniversity of St AndrewsChemistry 1,550,692
Local Tracking of Single Ions Dynamics at Solid-Liquid InterfacesVoitchovsky, Professor KDurham, University ofPhysics 1,171,291
Mastering Ion Transport at the Microscale in Solid Electrolytes for Solid-State BatteriesDawson, Dr JANewcastle UniversitySch of Natural & Environmental Sciences 347,222
Mechanistic Multiscale Co-crystal Dissolution ModellingLi, Professor MDe Montfort UniversitySchool of Pharmacy 202,422
Mechanochemistry in LubricationSpikes, Professor HAImperial College LondonMechanical Engineering 578,903
Metal Atoms on Surfaces & Interfaces (MASI) for Sustainable FutureKhlobystov, Professor AUniversity of NottinghamSch of Chemistry 6,659,514
Metal halide semiconductors: materials discovery beyond ABX3 perovskitesHerz, Professor LMUniversity of OxfordOxford Physics 1,366,328
Modelling and understanding the structure of graphene oxide materials with machine-learning-driven simulationsDeringer, Dr VLUniversity of OxfordOxford Chemistry 278,386
Molecular Migration in Complex Matrices: Towards Predictive Design of Structured ProductsWilson, Professor MRDurham, University ofChemistry 1,034,684
MOLSImage: Combining Simulations and Imaging to Deliver Next Generation Tools for Studying Bacterial Cell Envelopes.Khalid, Professor SUniversity of SouthamptonSch of Chemistry 1,465,014
New Directions in Molecular Scattering: Multiple Pathways and ProductsMcKendrick, Professor KGHeriot-Watt UniversitySch of Engineering and Physical Science 5,880,172
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, Professor 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 YorkChemistry 508,066
Quantifying Actinide-Ligand Covalency with Resonant Inelastic X-ray ScatteringBaker, Dr MUniversity of Manchester, TheChemistry 402,666
Rational design of photoactive molecules using "black box" quantum dynamics simulationsWorth, Professor GAUCLChemistry 392,509
Rational design of photoactive molecules using "black box" quantum dynamics simulationsHabershon, Professor 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
Scrolling, Braiding and Branching in Fibrous Soft MaterialsSteed, Professor JWDurham, University ofChemistry 408,332
Simulating catalysis: Multiscale embedding of machine learning potentialsvan der Kamp, Dr MWUniversity of BristolBiochemistry 391,585
Software for experimentally driven macromolecular modellingDegiacomi, Dr MDurham, University ofChemistry 687,453
Solving the sampling problem in molecular simulations by Sequential Monte CarloEssex, Professor JWUniversity of SouthamptonSch of Chemistry 201,568
Support for the UKCP consortiumProbert, Professor MUniversity of YorkPhysics 471,671
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
Transforming synthetic drug manufacturing: novel processes, methods and toolsAdjiman, Professor CSImperial College LondonChemical Engineering 4,182,441
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
Turing AI Fellowship: Machine Learning for Molecular DesignHernandez Lobato, Dr JUniversity of CambridgeEngineering 1,289,791
Two-Dimensional Magnetic Materials for the Next Generation of Functional Device Platforms (2DMagnete)Santos, Dr EUniversity of EdinburghSch of Physics and Astronomy 1,002,808
Ultrafast Photochemical Dynamics in Complex EnvironmentsOrr-Ewing, Professor AUniversity of BristolChemistry 8,055,186
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: £135,601,258

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