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EPSRC Support by Research Area (Computational & Theoretical Chemistry) in Theme (Physical Sciences)

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. The number and value of grants listed below reflects how the theme portfolio is described by this research area.

Please note: some research areas will appear under multiple themes. There is no unique, absolute, relationship between a research area and a theme.

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
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
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
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
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
Conformations of musk odorants and their binding to human musk receptorsSanz, Dr MKings College LondonChemistry 552,217
Deep Neural Networks for Real-Time Spectroscopic AnalysisPenfold, Professor TJNewcastle UniversitySch of Natural & Environmental Sciences 1,148,927
Digital navigation of chemical space for functionRosseinsky, Professor MUniversity of LiverpoolChemistry 8,699,373
Electrostatic CatalysisDuarte, Professor FUniversity of OxfordOxford Chemistry 375,976
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
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
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 catalystsKeal, Professor TWSTFC Laboratories (Grouped)Scientific Computing Department 682,674
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
Probing the States of Single Molecules for Sensing and Multi-value Memory ApplicationsPaul, Professor DJUniversity of GlasgowSchool of Engineering 1,581,050
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
Simulating catalysis: Multiscale embedding of machine learning potentialsvan der Kamp, Dr MWUniversity of BristolBiochemistry 391,585
Supramolecular structure predictions validated from sparse experimental dataBode, Dr BEUniversity of St AndrewsChemistry 454,684
Towards a Parameter-Free Theory for Electrochemical Phenomena at the Nanoscale (NanoEC)Cucinotta, Dr CImperial College LondonChemistry 1,291,989
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: 56
Total Value of Grants: £85,018,040

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