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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to ensure that grants on the web contains the most recent information but it is possible that some might be slightly out of date.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 OxfordOxford Chemistry 299,592
A New Effect in Ultrafast X-ray ScatteringKirrander, Dr AJMUniversity of OxfordOxford Chemistry 441,868
A Universal Approach for Solving Real-World Problems Using Quantum Dynamics: Coherent States for Molecular Simulations (COSMOS)Worth, Professor GAUCLChemistry 5,997,341
Accelerated Discovery and Development of New Medicines: Prosperity Partnership for a Healthier NationKerr, Professor WJUniversity of StrathclydePure and Applied Chemistry 5,495,023
Adopting Green Solvents through Predicting Reaction Outcomes with AI/Machine LearningNguyen, Dr BNUniversity of LeedsSch of Chemistry 1,589,770
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
An integrated 'workbench' environment for Quantum CrystallographyPuschmann, Professor HDurham, University ofMathematical Sciences 325,334
An integrated 'workbench' environment for Quantum CrystallographyColes, Professor SJUniversity of SouthamptonSch of Chemistry 400,525
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
Astrocatalysis: In Operando Studies Of Catalysis And Photocatalysis Of Space-abundant Transition MetalsMcCoustra, Professor MRSHeriot-Watt UniversitySch of Engineering and Physical Science 901,228
BasisFlow: Machine learning for tailor made quantum chemistryHill, Dr JUniversity of SheffieldChemistry 327,493
Bridging the gap between theory and experiment in paramagnetic NMR analysisSuturina, Dr EUniversity of BathChemistry 276,724
CASTEP-USER: Predictive Materials Modelling For Experimental ScientistsHasnip, Dr PJUniversity of YorkPhysics 541,320
Catalytic Chemical Sorting of Intractably Mixed PlasticsDove, Professor APUniversity of BirminghamSchool of Chemistry 512,185
Catalytic Chemical Sorting of Intractably Mixed PlasticsBuchard, Professor AUniversity of BathChemistry 404,011
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 ActivationRitchie, Professor GADUniversity of OxfordOxford Chemistry 313,151
Complex Chemistry and Chemical ActivationSeakins, Professor PUniversity of LeedsSch of Chemistry 809,674
Computational Studies of Ambient Catalytic Dinitrogen Reduction by Electropositive Metal Tetraphenolate ComplexesKaltsoyannis, Professor NUniversity of Manchester, TheChemistry 494,966
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
CP2K For Emerging Architectures And Machine LearningWatkins, Professor MBUniversity of LincolnSchool of Maths and Physics 525,899
Crystallisation in the Real World: Delivering Control through Theory and ExperimentMeldrum, Professor FUniversity of LeedsSch of Chemistry 5,436,236
Deep Neural Networks for Real-Time Spectroscopic AnalysisPenfold, Professor TJNewcastle UniversitySch of Natural & Environmental Sciences 1,148,927
Developing next-generation DL_POLY for the benefit of the modelling communityTrachenko, Professor KQueen Mary University of LondonPhysics 431,161
Digital navigation of chemical space for functionRosseinsky, Professor MUniversity of LiverpoolChemistry 8,699,373
Electrostatic CatalysisDuarte, Professor FUniversity of OxfordOxford Chemistry 375,976
EPSRC CDT in Sustainable Approaches to Biomedical Science: Responsible and Reproducible Research - SABS:R^3Gavaghan, Professor DUniversity of OxfordSABS CDT 5,395,559
EPSRC Centre for Doctoral Training in Automated Chemical Synthesis Enabled by Digital Molecular TechnologiesGaunt, Professor MUniversity of CambridgeChemistry 6,255,627
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 5,785,577
EPSRC Centre for Doctoral Training in Next Generation Synthesis & Reaction TechnologyHii, Professor KK(Imperial College LondonChemistry 6,170,245
EPSRC Centre for Doctoral Training in Science and Engineering in Arts, Heritage and ArchaeologyCassar, Professor MUCLBartlett Sch of Env, Energy & Resources 4,779,213
Exploring All-Solid-State Batteries using First-Principles Modelling: Effective Computational Strategies towards Better BatteriesKarasulu, Dr BUniversity of WarwickChemistry 1,269,958
Femtosecond to Millisecond Photo-dynamics of Third Generation Fluorescent ProteinsMeech, Professor SUniversity of East AngliaChemistry 454,049
Harnessing Electrostatics to Unlock Cage Catalysis: A Combined Experimental Computational ApproachLusby, Professor PJUniversity of EdinburghSch of Chemistry 422,912
Harnessing the Combined Power of IR Spectroscopy and Mass Spectrometry: Development of a New Instrument for Process Analytical TechnologyDessent, Professor CUniversity of YorkChemistry 582,157
Local Tracking of Single Ions Dynamics at Solid-Liquid InterfacesVoitchovsky, Professor KDurham, University ofPhysics 1,171,291
Machine Learning and Molecular Modelling: A Synergistic Approach to Rapid Reactivity PredictionGrayson, Dr MUniversity of BathChemistry 304,698
Machine Learning for Computational Water TreatmentWilkins, Dr DQueen's University of BelfastSch of Mathematics and Physics 391,699
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
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, Professor VLUniversity of OxfordOxford Chemistry 278,386
MOLSImage: Combining Simulations and Imaging to Deliver Next Generation Tools for Studying Bacterial Cell Envelopes.Khalid, Professor SUniversity of OxfordBiochemistry 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 EUCLPhysics and Astronomy 541,660
oxDNA3 - Introducing Sequence-Specific Curvature And Elasticity Into A Coarse-Grained DNA ModelHenrich, Dr OUniversity of StrathclydePhysics 431,761
Predictive multiscale free energy simulations of hybrid transition metal catalystsCatlow, Professor RUCLChemistry 834,869
Predictive multiscale free energy simulations of hybrid transition metal catalystsMulholland, Professor AJUniversity of BristolChemistry 656,986
Predictive multiscale free energy simulations of hybrid transition metal catalystsKeal, Professor TWSTFC Laboratories (Grouped)Scientific Computing Department 682,674
Probing the States of Single Molecules for Sensing and Multi-value Memory ApplicationsPaul, Professor DJUniversity of GlasgowSchool of Engineering 1,581,050
Prosperity Partnership Call 3 Strategic Students-Eli Lilly and Imperial College LondonAdjiman, Professor CSImperial College LondonChemical Engineering 657,409
Quantifying Actinide-Ligand Covalency with Resonant Inelastic X-ray ScatteringBaker, Dr MUniversity of Manchester, TheChemistry 402,666
Quantum controlled collisions; an empirical approach for studying the interaction potential of molecule-surface systems.Alexandrowicz, Professor GSwansea UniversityCollege of Science 974,744
Quantum Enhanced and Verified Exascale Computing - QEVECKendon, Professor VMUniversity of StrathclydePhysics 1,007,642
Simulating catalysis: Multiscale embedding of machine learning potentialsvan der Kamp, Dr MWUniversity of BristolBiochemistry 391,585
Software Environment for Actionable & VVUQ-evaluated Exascale Applications (SEAVEA)Groen, Dr DBrunel University LondonComputer Science 287,922
Software Environment for Actionable & VVUQ-evaluated Exascale Applications (SEAVEA)Coveney, Professor PUCLChemistry 728,470
Software for experimentally driven macromolecular modellingDegiacomi, Dr MDurham, University ofChemistry 687,453
Solute-driven Online Preconcentration in Lateral Flow Assay (SOP-LFA) devices for ultrasensitive biochemical testingBolognesi, Dr GUCLChemistry 202,223
Supporting research communities with large-scale DFT in the next decade and beyondMostofi, Professor AImperial College LondonMaterials 297,873
Supporting research communities with large-scale DFT in the next decade and beyondHine, Professor NDMUniversity of WarwickPhysics 235,697
Supporting research communities with large-scale DFT in the next decade and beyondSkylaris, Professor CUniversity of SouthamptonSch of Chemistry 260,230
Supporting research communities with large-scale DFT in the next decade and beyondTeobaldi, Dr GSTFC Laboratories (Grouped)Scientific Computing Department 122,659
Supporting the OpenMM Community-led Development of Next-Generation Condensed Matter Modelling SoftwareMichel, Dr JUniversity of EdinburghSch of Chemistry 464,871
Supramolecular structure predictions validated from sparse experimental dataBode, Dr BEUniversity of St AndrewsChemistry 454,684
Target-specific machine-learning scoring functions for reliable structure-based virtual screeningBallester, Dr PImperial College LondonBioengineering 620,042
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
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 Nanodosimetry - the role of the nanoscale in radiation interactions in matter.Dromey, Professor BQueen's University of BelfastSch of Mathematics and Physics 1,101,302
Ultrafast Photochemical Dynamics in Complex EnvironmentsOrr-Ewing, Professor AUniversity of BristolChemistry 8,055,186

Total Number of Grants: 81
Total Value of Grants: £131,855,580

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