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Computational & Theoretical Chemistry - EPSRC Reserach Area

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67% - Catalysis Catalysis

Recent EPSRC Grants for Computational & Theoretical Chemistry

Title Principal Investigator Organization Start Date End Date Value
CH--O Hydrogen-Bonds as Structural Elements for Synthesis and Catalysis Smith, M.D. (Dr) University of Oxford 28/04/2011 27/04/2014 £364,062
Group 2: Elements of 21st Century Catalysis Hill, MS (Professor) University of Bath 23/05/2011 22/11/2014 £427,178
A chemical holy grail: the synthesis of helium and neon-containing compounds Yang, S (Dr) University of Leicester 22/10/2012 21/04/2015 £412,841
Quantifying the Interplay of Structure and Reactivity in Ring Closing and Cross Metathesis Percy, JM (Professor) University of Strathclyde 21/07/2009 20/07/2012 £256,115
Quantum simulations of ultrafast photodynamics with the novel Multi-Configurational Ehrenfest technique Shalashilin, D (Dr) University of Leeds 20/06/2011 19/12/2014 £366,390
Theoretical and Experimental Studies of Metal Catalysed Reactions and Boron-Containing Optical Materials Marder, T (Professor) University of Wuerzburg 19/10/2009 18/07/2012 £52,613
Single-molecule magnetism in lanthanide organometallics Layfield, RA (Dr) The University of Manchester 18/02/2013 17/02/2016 £346,522
Theoretical and Experimental Investigation of Chiral Separation by Crystallization Jones, A (Professor) University College London 18/02/2008 17/08/2012 £725,610
New ligand systems for metal-based catalysis: Synthesis, screening and theoretical studies Redshaw, C (Professor) University of Hull 17/06/2010 16/06/2013 £51,351
The CCP5 Network: The Computer Simulation of Condensed Phases 2009-2012 Purton, JA (Dr) STFC - Laboratories 17/03/2009 16/09/2012 £130,377
Wavepacket dynamics for the future: A general purpose HPC-compliant program. Meijer, AJHM (Dr) University of Sheffield 16/12/2009 15/12/2014 £277,520
Realising lead-oriented synthesis Nelson, AS (Professor) University of Leeds 16/04/2012 15/04/2015 £533,045
Collaborative Computational Project on Computational Electronic Structure of Condensed Matter Payne, MC (Professor) University of Cambridge 15/03/2012 14/09/2015 £382,592
Elucidating the photochemistry of inorganic nanostructures Zwijnenburg, MA (Dr) University College London 13/12/2010 12/12/2015 £927,473
SI2-CHE: ExTASY: Extensible Tools for Advanced Sampling and analYsis Parpas, P (Dr) Imperial College London 13/08/2013 12/08/2016 £110,496
G8 Multilateral Research Funding INGENIOUS Nerukh, D (Dr) Aston University 13/07/2011 12/07/2014 £355,236
Stability and order preservation in chemical reaction networks Banaji, M (Dr) University of Portsmouth 13/02/2012 12/02/2014 £100,192
The Role of Zero Field Splitting in the Properties of Paramagnetic Transition Metal Clusters McDouall, J J W (Dr) The University of Manchester 12/12/2008 11/12/2012 £129,978
Multiscale modelling of biological membranes Orsi, M (Dr) University of Southampton 12/11/2009 11/11/2012 £246,905
The Role of Nonstatistical Dynamics in the Chemistry of Reactive Intermediates Carpenter, BK (Professor) Cardiff University 11/05/2009 10/11/2012 £296,299
Gold-Catalysed Direct Allylic Etherification of Alcohols Lee, A (Dr) Heriot-Watt University 11/03/2013 10/03/2016 £570,861
SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces Smith, LA (Dr) University of Edinburgh 09/04/2013 08/04/2016 £361,289
Investigating the influence of fluorination on hydrogen bonding properties of functional groups Linclau, B (Dr) University of Southampton 08/04/2013 07/04/2015 £227,273
Signal Amplification in MR achieved through novel inorganic templates Duckett, S (Professor) University of York 08/01/2009 07/07/2012 £668,449
Computer Simulation of the Thermal Epitaxial Nucleation of Crystals Sear, R (Dr) University of Surrey 06/06/2012 05/06/2015 £281,225
Experiment and modelling of the growth of CVD diamond: towards a detailed understanding of growth chemistry and mechanisms May, PW (Professor) University of Bristol 04/10/2010 03/04/2014 £337,910
Understanding the chemistry of ceramic materials under irradiation Purton, JA (Dr) STFC - Laboratories 04/05/2010 03/05/2014 £288,541
Catalytic Ambiphilic C-H Activation: Mechanism and Exploitation Macgregor, SA (Professor) Heriot-Watt University 03/09/2012 02/03/2016 £114,336
Diels-Alder/Ene Reactions for the Multi-Component Synthesis of Natural Product Inspired Bioactive Chemical Libraries Hall, MJ (Dr) Newcastle University 03/08/2011 02/08/2013 £98,914
Support for the UKCP consortium Refson, K (Dr) STFC - Laboratories 03/01/2013 02/01/2017 £6,860
Scalable Quantum Chemistry with Flexible Embedding Stage 2 Sherwood, P (Dr) STFC - Laboratories 01/12/2013 30/11/2015 £474,549
International Collaboration in Chemistry: New First Principles Methods for Nonadiabatic Dynamics Shalashilin, D (Dr) University of Leeds 01/12/2011 30/11/2014 £366,597
A Combined Computational and Benchtop Chemistry Approach to a Model of the Formation, Growth and Precipitation of Hydroxyaluminosilicates. Exley, C (Professor) Keele University 01/12/2011 30/11/2014 £291,631
Quantum embedding for condensed-phase reactivity Manby, FR (Professor) University of Bristol 01/12/2011 31/08/2012 £4,089
Characterising and Controlling Rare Event Dynamics Wales, D (Professor) University of Cambridge 01/12/2010 30/11/2014 £468,386
A theoretical and experimental study of nitric oxide complexes. Wheatley, R (Dr) University of Nottingham 01/12/2009 30/11/2013 £445,855
Towards excited state dynamics in nucleosides Stavros, V (Dr) University of Warwick 01/11/2012 31/10/2015 £313,668
Towards excited state dynamics in nucleosides Paterson, MJ (Professor) Heriot-Watt University 01/11/2012 31/10/2015 £46,375
Sustainable domain-specific software generation tools for extremely parallel particle-based simulations BORDAS, SPA (Professor) Cardiff University 01/11/2010 31/10/2013 £25,586
A theoretical and experimental study of nitric oxide complexes. Howard, BJ (Professor) University of Oxford 01/11/2009 31/03/2013 £334,831
Modelling of Advanced Functional Materials using Terascale Computing Harrison, N (Professor) Imperial College London 01/11/2008 31/10/2013 £522,507
Quantum Monte Carlo made easy Needs, RJ (Professor) University of Cambridge 01/10/2013 30/09/2015 £112,810
Quantum Monte Carlo made easy Foulkes, WMC (Professor) Imperial College London 01/10/2013 30/09/2015 £212,518
Quantum Monte Carlo made easy Alfe, D (Professor) University College London 01/10/2013 30/09/2015 £173,492
Knowledge Led Structure Prediction for Nanostructures Carter, A (Dr) University of Edinburgh 01/10/2013 31/03/2015 £101,838
Knowledge Led Structure Prediction for Nanostructures Woodley, SM (Dr) University College London 01/10/2013 30/09/2018 £665,124
Computationally Designed Templates for Exquisite Control of Polymorphic Form Price, SL (Professor) University College London 01/10/2013 30/09/2017 £1,248,345
Molecular Dynamics and EPR spectroscopy on lipid bilayers: new approaches to study biological membranes Wilson, MR (Professor) Durham University 01/10/2013 30/09/2017 £54,337
Molecular Dynamics and EPR spectroscopy on lipid bilayers: new approaches to study biological membranes Oganesyan, V (Dr) University of East Anglia 01/10/2013 30/09/2017 £464,262
International Collaboration in Chemistry: Quantum Dynamics of 4-Atom Bimolecular Reactions Althorpe, SC (Dr) University of Cambridge 01/10/2011 30/09/2015 £192,067
Group 2: Elements of 21st Century Catalysis Barrett, T (Professor) Imperial College London 01/10/2011 31/03/2015 £336,415
Deuterium fractionation in ultracold collisions using trapped molecular ions Softley, T (Professor) University of Oxford 01/10/2011 30/09/2015 £428,087
Deuterium fractionation in ultracold collisions using trapped molecular ions Keller, MK (Dr) University of Sussex 01/10/2011 30/09/2015 £564,400
Developing DL_POLY Molecular Dynamics Simulation code to tackle challenging problems in science and technology Trachenko, K (Dr) Queen Mary, University of London 01/10/2011 30/09/2013 £35,789
Developing DL_POLY Molecular Dynamics Simulation code to tackle challenging problems in science and technology Todorov, IT (Dr) STFC - Laboratories 01/10/2011 30/09/2013 £202,032
Scalable Quantum Chemistry with Flexible Embedding Sherwood, P (Dr) STFC - Laboratories 01/10/2011 30/09/2013 £432,666
International Collaboration in Chemistry: Aqueous Host-Guest Chemistry with Self-Assembling Metal-templated Cages Nitschke, JR (Dr) University of Cambridge 01/10/2011 30/09/2015 £473,871
Quantum Monte Carlo meets Quantum Chemistry Alavi, A (Professor) University of Cambridge 01/10/2011 30/09/2016 £968,120
CCP-BioSim: Biomolecular simulation at the life sciences interface Essex, JW (Professor) University of Southampton 01/10/2011 31/03/2015 £74,633
CCP5: The computer Simulation of Condensed Phases. Parker, SC (Professor) University of Bath 01/10/2011 31/03/2015 £327,340
Collaborative Computer Project: NMR Crystallography Yates, JR (Dr) University of Oxford 01/10/2011 31/03/2015 £489,170
CCP-BioSim: Biomolecular simulation at the life sciences interface Mulholland, AJ (Professor) University of Bristol 01/10/2011 31/03/2015 £287,541
Wavepacket dynamics for the future: A general purpose HPC-compliant program. Althorpe, SC (Dr) University of Cambridge 01/10/2010 30/09/2014 £164,349
Understanding the chemistry of ceramic materials under irradiation Allan, N (Professor) University of Bristol 01/10/2010 30/09/2014 £130,974
Simulation of Self-Assembly Frenkel, D (Professor) University of Cambridge 01/10/2010 30/09/2015 £2,765,232
Sustainable domain-specific software generation tools for extremely parallel particle-based simulations Hirst, JD (Professor) University of Nottingham 01/10/2010 31/03/2014 £77,748
Sustainable domain-specific software generation tools for extremely parallel particle-based simulations Skylaris, C (Dr) University of Southampton 01/10/2010 30/09/2014 £166,426
Sustainable domain-specific software generation tools for extremely parallel particle-based simulations Kelly, P (Professor) Imperial College London 01/10/2010 30/06/2014 £439,206
Sustainable domain-specific software generation tools for extremely parallel particle-based simulations Lock, S (Dr) University of Plymouth 01/10/2010 31/03/2014 £14,350
Full Configuration Interaction Quantum Monte Carlo: from Molecules to Materials Alavi, A (Professor) University of Cambridge 01/10/2010 31/08/2012 £142,222
Phototriggered polypeptide unfolding dynamics: a nonadiabatic multiscale simulation study Doltsinis, NL (Professor) King's College London 01/10/2009 17/11/2013 £270,185
Wavepacket dynamics for the future: A general purpose HPC-compliant program. Worth, GA (Dr) University of Birmingham 01/10/2009 30/09/2014 £349,934
State-of-the-Art TDDFT for Light-Emitting Complexes Tozer, DJ (Professor) Durham University 01/10/2009 30/04/2013 £396,234
Modelling the Crystallisation and Physical Properties of Cholesterol Deposits Quigley, D (Dr) University of Warwick 01/10/2009 30/09/2014 £908,383
New Ruthenium Catalysts for C-C bond Formation: A Combined Experimental and Theoretical Approach Lynam, JM (Dr) University of York 01/10/2009 31/03/2013 £237,350
Cambridge Condensed Matter Theory Programme Grant Payne, MC (Professor) University of Cambridge 01/10/2008 30/09/2012 £3,848,610
New Horizons in Chemical and Photochemical Dynamics Orr-Ewing, A J (Professor) University of Bristol 01/10/2008 30/03/2014 £5,955,187
Computational biochemistry: predictive modelling for biology and medicine Mulholland, AJ (Professor) University of Bristol 01/10/2008 31/03/2014 £1,137,045
Development of Organometallic Catalysts with a Knowledge-Based Computational Approach Fey, N (Dr) University of Bristol 01/10/2007 30/09/2012 £514,946
Photoelectron spectroscopy in a liquid microjet: unravelling the excited state dynamics of photoactive proteins Fielding, H (Professor) University College London 01/09/2013 31/08/2016 £774,650
Photoelectron spectroscopy in a liquid microjet: unravelling the excited state dynamics of photoactive proteins Worth, GA (Dr) University of Birmingham 01/09/2013 31/08/2016 £285,650
G8 Multilateral Research Funding INGENIOUS Karabasov, S (Dr) Queen Mary, University of London 01/09/2011 31/08/2014 £257,519
COMPUTATIONAL CHEMISTRY OF HYBRID FRAMEWORKS MELLOT-DRAZNIEKS, C (Dr) University College London 01/09/2007 31/08/2012 £503,136
Developing the MCTDH Quantum Dynamics Code: Accurate Direct Dynamics of Non-Adiabatic Phenomena Worth, GA (Dr) University of Birmingham 01/08/2013 31/07/2016 £283,377
Developing the MCTDH Quantum Dynamics Code: Accurate Direct Dynamics of Non-Adiabatic Phenomena Bearpark, M (Dr) Imperial College London 01/08/2013 31/07/2016 £72,661
SI2-CHE: CCP-SAS - Collaborative Computational Project for advanced analyses of structural data in chemical biology and soft condensed matter Perkins, S (Professor) University College London 01/08/2013 31/07/2017 £556,960
G8 Multilateral Research Funding INGENIOUS Karabasov, S (Dr) Queen Mary, University of London 01/08/2012 31/08/2014 £173,957
Metal-ion-based neurodegeneration: enabling techniques for understanding, detection, and treatment Collingwood, JF (Dr) University of Warwick 01/07/2013 30/06/2015 £99,934
CP2K-UK Kantorovich, L (Professor) King's College London 01/07/2013 30/06/2018 £253,403
CP2K Slater, B (Dr) University College London 01/07/2013 30/06/2018 £28,017
CP2K-UK Bethune, I (Mr) University of Edinburgh 01/07/2013 30/06/2018 £253,082
SI2-CHE: ExTASY: Extensible Tools for Advanced Sampling and analYsis Leimkuhler, B (Professor) University of Edinburgh 01/07/2013 30/06/2016 £550,938
MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM Catlow, R (Professor) University College London 01/07/2013 30/06/2018 £384,733
Modelling Carbohydrate Solution Structure Using a Novel Combined Experimental-Computational Strategy Blanch, EW (Dr) The University of Manchester 01/07/2012 31/12/2015 £687,547
Molecules, Clusters and Crystals: A Multi-Scale Approach to Understanding Kinetic Pathways in Crystal Nucleation from Solution Davey, R (Professor) The University of Manchester 01/07/2011 31/12/2015 £1,013,295
Understanding the chemistry of ceramic materials under irradiation Harding, JH (Professor) University of Sheffield 01/07/2010 30/06/2014 £330,814
Bridging the gap between Molecular Dynamics and EPR spectroscopy: Application to Liquid Crystal systems Oganesyan, V (Dr) University of East Anglia 01/07/2010 30/12/2012 £286,696
Modelling of Advanced Functional Materials using Terascale Computing Catlow, R (Professor) University College London 01/07/2008 30/06/2013 £632,247
The UK Catalysis Hub Davidson, MG (Professor) University of Bath 01/06/2013 31/05/2018 £2,982,926
The UK Catalysis Hub Hardacre, C (Professor) Queen's University of Belfast 01/06/2013 31/05/2018 £3,058,105
The UK Catalysis Hub Catlow, R (Professor) University College London 01/06/2013 31/05/2018 £3,725,183
The UK Catalysis Hub Hutchings, GJ (Professor) Cardiff University 01/06/2013 31/05/2018 £3,193,284
Kinetic Switches: Exploiting Feedback in Enzyme Microparticles Howse, J (Dr) University of Sheffield 01/06/2013 31/05/2016 £296,733
Kinetic Switches: Exploiting Feedback in Enzyme Microparticles Taylor, AF (Dr) University of Leeds 01/06/2013 31/05/2016 £287,678
Transition Metal Alkane Sigma Complexes by Solid-Gas Synthesis Routes: Defining and Exploiting a New Area of Organometallic Chemistry Weller, A (Professor) University of Oxford 01/06/2013 31/05/2015 £273,936
The UK High-End Computing Consortium for Biomolecular Simulation Mulholland, AJ (Professor) University of Bristol 01/06/2013 31/05/2018 £288,481
Reverse engineering and synthesis of self-assembling photo-responsive surfactants for CO2 solubilization Muller, EA (Dr) Imperial College London 01/06/2012 31/05/2014 £168,022
National Training Schools in Theoretical Chemistry, 2012 and 2014 Logan, DE (Professor) University of Oxford 01/06/2012 31/05/2014 £69,590
The dynamics of nanomaterials and light metal deuterides studied by means of coherent inelastic neutron scattering measurements and model simulations Ross, K (Professor) University of Salford 01/06/2009 30/11/2012 £369,835
ICC: A Combined Computational and Spectroscopic Study of Structure and Charge Transfer Dynamics of Ionic Liquids in Heterogeneous Environments Kiefer, J (Dr) University of Aberdeen 01/05/2013 30/04/2016 £288,837
The Ironworks: a mechanistic foundry for iron-catalysed cross-coupling Murphy, DM (Professor) Cardiff University 01/05/2013 30/04/2017 £23,796
Scalable electronic structure theory: the embedded electron-pair approximation Manby, FR (Professor) University of Bristol 01/05/2013 30/04/2016 £275,947
Transition Metal Alkane Sigma Complexes by Solid-State Synthesis Routes: Defining and Exploiting a New Area of Organometallic Chemistry. Macgregor, SA (Professor) Heriot-Watt University 01/05/2013 30/04/2015 £191,594
Molecules, Clusters and Crystals: A Multi-Scale Approach to Understanding Kinetic Pathways in Crystal Nucleation from Solution Roberts, KJ (Professor) University of Leeds 01/05/2011 30/04/2015 £1,299,408
Bio-inspired (Fe,Ni)S nano-catalysts for CO2 conversion De Leeuw, NH (Professor) University College London 01/05/2010 30/10/2013 £1,138,877
The Role of Nonstatistical Dynamics in the Chemistry of Reactive Intermediates George, M (Professor) University of Nottingham 01/05/2009 30/04/2013 £284,034
Integrated Computational Solutions for Catalysis De Leeuw, NH (Professor) University College London 01/04/2013 31/03/2018 £1,215,346
SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces Essex, JW (Professor) University of Southampton 01/04/2013 31/03/2016 £445,398
SI2-CHE: ExTASY: Extensible Tools for Advanced Sampling and analYsis Laughton, CA (Dr) University of Nottingham 01/04/2013 31/03/2016 £263,480
Potential Energy Surfaces of Various Accuracy for Bio-molecular Simulations Todorov, IT (Dr) STFC - Laboratories 01/04/2013 31/03/2015 £186,613
Multi-disciplinary Centre for In-situ Processing Studies (CIPS) Korsunsky, AM (Professor) University of Oxford 01/04/2011 01/10/2013 £150,976
High-energy, early transition metal hydrazides for N atom transfer reactions in synthesis and catalysis: scope, mechanism and applications. Mountford, P (Professor) University of Oxford 01/04/2010 31/07/2013 £345,541
Control and Prediction of the Organic Solid State: Translating the Technology Price, SL (Professor) University College London 01/04/2008 30/09/2012 £946,361
Coupling the Quantum Liouville Equation to Quasi-Classical Trajectories: Investigating EET in light harvesting molecular systems Jones, G A (Dr) University of East Anglia 01/03/2013 28/02/2015 £96,242
The Ironworks: a mechanistic foundry for iron-catalysed cross-coupling Bedford, RB (Professor) University of Bristol 01/03/2013 28/02/2017 £630,649
The Ironworks: a mechanistic foundry for iron-catalysed cross-coupling Lubben, AT (Dr) University of Bath 01/03/2013 28/02/2017 £15,913
The Non-Covalent Chemistry of Complex Systems Hunter, CA (Professor) University of Sheffield 01/03/2013 28/02/2018 £2,214,366
Theory of electronic processes in Molecules Subject to Intense X-ray Radiation: Towards Single-Molecule X-ray Diffraction Spectroscopy Averbukh, V (Dr) Imperial College London 01/03/2010 28/02/2015 £710,973
GLASSY & LIQUID NETWORKS: DEFORMABILITY & MANIPULATION Wilson, M (Dr) University of Oxford 01/03/2009 31/08/2012 £113,268
Heterogeneous nucleation of polypeptide chains Auer, S (Dr) University of Leeds 01/03/2009 30/11/2012 £414,945
CCP-BioSim: Biomolecular simulation at the life sciences interface Sansom, MSP (Professor) University of Oxford 01/02/2012 31/07/2015 £80,663
EPSRC UK National Service for Computational Chemistry Software Robb, M A (Professor) Imperial College London 01/02/2011 31/01/2016 £3,358,217
Continuation of Successful Winter School for Postgraduates in Liquids and Complex Fluids Clarke, SM (Dr) University of Cambridge 01/02/2010 31/07/2013 £24,666
Support for the UKCP consortium Kohanoff, J (Professor) Queen's University of Belfast 01/01/2013 31/12/2016 £18,069
Support for the UKCP consortium Skylaris, C (Dr) University of Southampton 01/01/2013 31/12/2016 £7,454
Support for the UKCP consortium Probert, M (Dr) University of York 01/01/2013 31/12/2016 £395,825
Support for the UKCP consortium Hofer, W (Professor) University of Liverpool 01/01/2013 31/12/2016 £14,442
Support for the UKCP consortium Pickard, CJ (Professor) University College London 01/01/2013 31/12/2016 £16,442
Support for the UKCP consortium Clark, SJ (Professor) Durham University 01/01/2013 31/12/2016 £7,582
Support for the UKCP consortium Molteni, C (Dr) King's College London 01/01/2013 31/12/2016 £7,708
Support for the UKCP Consortium Bristowe, P (Dr) University of Cambridge 01/01/2013 31/12/2016 £34,420
Support for the UKCP consortium Ackland, GJ (Professor) University of Edinburgh 01/01/2013 31/12/2016 £16,207
Support for the UKCP consortium Finnis, MW (Professor) Imperial College London 01/01/2013 31/12/2016 £25,264
Reverse engineering and synthesis of self-assembling photo-responsive surfactants for CO2 solubilization Eastoe, J (Professor) University of Bristol 01/01/2012 31/12/2013 £166,781
New Porphycene Macrocycles for Applications in Two-Photon Absorption: Optimisation and Synthesis Paterson, MJ (Professor) Heriot-Watt University 01/01/2012 31/12/2014 £471,671
Directed Covalent Assembly in the Solid State: towards Predictable Solvent-free Synthesis Sanders, J (Professor) University of Cambridge 01/01/2012 31/03/2016 £836,027
Ex nihilo crystal structure discovery Pickard, CJ (Professor) University College London 01/01/2009 31/03/2014 £1,590,546