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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to ensure that grants on the web contains the most recent information but it is possible that some might be slightly out of date.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
Adopting Green Solvents through Predicting Reaction Outcomes with AI/Machine LearningNguyen, Dr BNUniversity of LeedsSch of Chemistry 1,589,770
AI for Chemistry: AIchemyCooper, Professor AUniversity of LiverpoolChemistry 5,526,001
AI for Chemistry: AIchemyJelfs, Professor KImperial College LondonChemistry 4,691,348
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 4,186,496
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
Anti-Kasha Materials: Myth or Photonics ParadigmMeech, Professor SUniversity of East AngliaChemistry 815,901
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 ADurham, University ofChemistry 128,701
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
Chemobots: Digital-Chemical-Robotics to Convert Code to Molecules and Complex SystemsCronin, Professor LUniversity of GlasgowSchool of Chemistry 5,034,017
Computational Studies of Ambient Catalytic Dinitrogen Reduction by Electropositive Metal Tetraphenolate ComplexesKaltsoyannis, Professor NUniversity of Manchester, TheChemistry 494,966
Conformations of musk odorants and their binding to human musk receptorsSanz, Dr MKings College LondonChemistry 552,217
CP2K For Emerging Architectures And Machine LearningWatkins, Professor MBUniversity of LincolnSchool of Maths and Physics 525,899
Deep Learning with Limited Data for Battery Materials DesignButler, Dr K TUCLChemistry 104,199
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 5,637,185
EPSRC Centre for Doctoral Training in Automated Chemical Synthesis Enabled by Digital Molecular TechnologiesGaunt, Professor MUniversity of CambridgeChemistry 6,483,129
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 Digital and Automated Materials ChemistryTroisi, Professor AUniversity of LiverpoolChemistry 7,266,925
EPSRC Centre for Doctoral Training in Modelling of Heterogeneous SystemsKermode, Professor JRUniversity of WarwickPhysics 6,027,145
EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems - HetSys IIKermode, Professor JRUniversity of WarwickSch of Engineering 7,299,617
EPSRC Centre for Doctoral Training in Next Generation Synthesis & Reaction TechnologyHii, Professor KK(Imperial College LondonChemistry 6,433,906
ESPRC Centre for Doctoral Training in Technology-Enhanced Chemical Synthesis (TECS)Clayden, Professor JUniversity of BristolChemistry 8,723,718
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
Inhibiting RNA polymerase I by targeting the RPAC1/RPAC2 protein interaction highlighted by developmental disordersBeekman, Dr AMUniversity of East AngliaPharmacy 164,353
Machine Learning for Computational Water TreatmentWilkins, Dr DQueen's University of BelfastSch of Mathematics and Physics 391,699
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
MOLSImage: Combining Simulations and Imaging to Deliver Next Generation Tools for Studying Bacterial Cell Envelopes.Khalid, Professor SUniversity of OxfordBiochemistry 1,465,014
Navigating Chemical Space with Natural Language Processing and Deep LearningPang, Dr JUniversity of GreenwichPharm., Chem. & Environmental Sci., FES 89,566
New Directions in Molecular Scattering: Multiple Pathways and ProductsMcKendrick, Professor KGHeriot-Watt UniversitySch of Engineering and Physical Science 5,880,172
Next generation metamaterials: exploiting four dimensionsCraster, Professor RImperial College LondonMathematics 7,731,660
Next generation photovoltaics by nonadiabatic dynamicsFrost, Dr JMImperial College LondonChemistry 549,670
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 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
Predictive multiscale free energy simulations of hybrid transition metal catalystsCatlow, Professor RUCLChemistry 834,869
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 673,593
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)Coveney, Professor PUCLChemistry 728,470
Software Environment for Actionable & VVUQ-evaluated Exascale Applications (SEAVEA)Groen, Dr DBrunel University LondonComputer Science 287,922
Solute-driven Online Preconcentration in Lateral Flow Assay (SOP-LFA) devices for ultrasensitive biochemical testingBolognesi, Dr GUCLChemistry 202,223
Spectroscopic Detection of Magnetic Scattering and Quasiparticles at Atomic Resolution in the Electron MicroscopeLazarov, Professor VUniversity of YorkPhysics 1,285,376
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 beyondHine, Professor NDMUniversity of WarwickPhysics 235,697
Supporting research communities with large-scale DFT in the next decade and beyondTeobaldi, Dr GSTFC Laboratories (Grouped)Scientific Computing Department 122,659
Supporting research communities with large-scale DFT in the next decade and beyondMostofi, Professor AImperial College LondonMaterials 297,873
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 more sustainable High Performance Computing sector: a hardware/software co-design proof-of-conceptLaizet, Professor SImperial College LondonAeronautics 1,421,404
Transforming synthetic drug manufacturing: novel processes, methods and toolsAdjiman, Professor CSImperial College LondonChemical Engineering 4,282,374
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
Understanding the electronic structure landscape in wide band gap metal halide perovskitesRamadan, Dr AUniversity of SheffieldPhysics and Astronomy 398,948
Unpicking the influence of structure and solvent on the photochemistry of deprotonated keto acidsVerlet, Professor JRRDurham, University ofChemistry 542,818
Unpicking the influence of structure and solvent on the photochemistry of deprotonated keto acidsCurchod, Dr BUniversity of BristolChemistry 442,721

Total Number of Grants: 82
Total Value of Grants: £157,665,004

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