Example Presentations (2007-2013)
Science Output from Various Groups within our Consortium
[1] Applications of HPC to Materials Chemistry – Research Highlights of the Materials Chemistry
Consortium (e05)
S.M. Woodley, Guest Lecture, MSc in High Performance Computing, EPCC, University of Edinburgh,
January 2011
[2] Applications of computer modelling to materials chemistry
nd
S.M. Woodley, invited talk, 2 New trends in computational chemistry for industry applications,
reference network on theoretical and computational chemistry: Applications of computer modelling to
materials chemistry, Barcelona (Spain), 26-27 May 2011
From Maria Alfredsson’s Group
[1] Nanomaterials modelling to understand conversion reactions in Li-ion batteries
M. Alfredsson, talk, ESC 217, Seattle, US, May 6th 2012
[2] Increasing the energy (capacity) in Li-ion batteries
M. Alfredsson, key note speaker, CCP5, Huddersfield, UK, September 5th 2012
From Jochen Blumberger’s Group
[1] Molecular structure and electron transfer in microbial cytochromes
K. Rosso (PNNL), invited talk, conference “Electron transfer at the microbe-mineral surface”,
University of East Anglia, UK, April 2012
[2] Electron transfer at the microbe-mineral surface
M. Breuer, poster, conference “Electron transfer at the microbe-mineral surface”, University of East
Anglia, UK, April 2012
[3] Atomistic simulation of electron transport: from oxides to fullerenes and proteins
J. Blumberger, invited seminar, University of Zurich, Physical Chemistry Group, Zurich, Switzerland,
May 2012
[4] Electron transfer calculations for crystalline solids enabled by high performance computing
J. Blumberger, invited talk, NOTUR2012 conference, Tromso, Norway, June 2012
From Richard Catlow’s Group
[1] Semiconductor nanocrystals for solar cells: tuning shape, size and interface effects
A. Walsh, invited talk, UK-China Energy Conference, Beijing, January 2011
[2] Thin film solar cells
J. Buckeridge, poster, UK-China Energy Conference, Beijing, January 2011
[3] Reactivity of water with silicate glasses
A. Cormack, departmental seminar, School of Physical Sciences, University of Kent, April 2011
[4] Atomistic Simulations of glass related to strength
A. Cormack, talk, workshop on Increasing the Usable Strength of Glass, Savannah GA, April 2011
From David Cooke’s Group
[1] Computer modeling of Pb apatites and their potential for reducing Pb levels in drinking water
D.J. Cooke, J. Hopwood, talk, Goldschmidt, 2013, doi:10.1180/minmag.2013.077.5.3
From Graeme Day’s Group
[1] Crystal structure prediction: an emerging method in crystal engineering
G.M. Day, keynote lecture, Centre for Self-Assembled Chemical Structures annual meeting, Montreal,
Canada, May 2012
[2] Developing crystal structure prediction as a practical tool for crystal engineering
G.M. Day, invited talk, Computational Molecular Science, Cirencester, UK, June 2012
[3] Engineering highly porous shape persistent organic cages through molecular simulations
K. E. Jelfs, keynote talk, Molecular Materials, Barcelona, Spain, July 2012
[4] Engineering highly porous shape persistent organic cages
K.E. Jelfs, poster presentation, Gordens Conference – Nanoporous Materials, Boston, USA, August
2011
[5] Advances in crystal structure prediction and applications to pharmaceutical materials
H. Thompson, invited talk, American Chemical Society meeting, San Diego, March 2012
[6] Towards the in silico design of porous molecular crystals
E.O. Pyzer-Knapp, talk, British Crystallographic Association Spring Meeting, April 2012
[7] Advances in crystal structure prediction and applications to pharmaceutical materials
H. Thompson, invited talk, Fourteenth International Workshop on Physical Characterization of
Pharmaceutical Solids, Barcelona, Spain, June 2012
[8] Towards the prediction-led design of porous molecular crystals
G.M. Day, invited talk, European Crystallographic Meeting 2012, Bergen, Norway, August 2012
[9] Screening hypothetical porous organic molecules
K.E. Jelfs, talk, American Chemical Society Fall Meeting, Philadelphia, USA, August 2012
From Nora De Leeuw’s Group
[1] Molecular dynamics simulations of phosphate-based bioactive glasses
J. K. Christie, talk, 23rd International Congress on Glass, Prague, July 2013
From Dorothy Duffy’s Group
[1] An ab initio study of the effect of charge state on the properties of point defects in MgO
J. Mulroue, NUMAT 2010, Karlsruhe, Germany, October 2010
[2] Modelling the effects of electronic excitations on defect creation and migration in MgO
D. Duffy, MRS Fall Meeting, Boston, December 2010
[3] Overview of radiation damage in nuclear materials
D. Duffy, workshop on Engineering Nuclear Materials, Daresbury, April 2011
[4] Modelling the effects of electronic excitations in ionic-covalent materials
D.Duffy, invited talk, EMRS Spring meeting, May2011
[5] Density functional theory study of defects in zirconolite
J. Mulroue, talk, UNTF 2011, Huddersfield, 2011
[6] Modelling the effect of charge localization on the structure and migration of defects in MgO
J. Mulroue, talk, MRS Scientific Basis for Radioactive Waste Management, Argentina, August 2011
[7] Density functional theory modelling of intrinsic defects and He in zirconolite
J. Mulroue, talk, Workshop on Radiation Effects, Sheffield, January 2012
[8] Including electronic effects in radiation damage simulations of ionic and covalent materials
D.Duffy, talk, MRS Spring meeting, San Francisco, April 2012
From John Harding’s Group
[1] Adsorption and segregation at surfaces in minerals and biominerals
C. Freeman, Goldschmidt Conference, Davos, June 2009
[2] Charge dispropotionation in LiNiO2 - a first-principles study
H.-R. Chen, CCP5 annual meeting, Sheffield 2010
[3] The significance of entropy for molecular binding at mineral surfaces
C. Freeman, MRS Fall Meeting, Boston, December 2010
[4] Poster presentation charge dispropotionation in LiNiO2
H.-R. Chen, poster, MRS Fall Meeting, Boston, December 2010
[5] Poster presentation charge dispropotionation in LiNiO2
th
H.-R. Chen, poster, 10 International Conference on Materials Chemistry, Manchester, July 2011
[6] What makes a good contact? Insights from Atomistic Simulation
K.T. Butler, Advanced Concepts in Solar Cells Workshop, Oslo, June 2012
[7] What makes a good contact? Insights from Atomistic Simulation
K.T. Butler, S. Olibet, E. Cabrera, P. E. Vullum, J. H. Harding, MRS Spring Meeting, San Francisco,
April 2012
[8] Hard-soft interfaces and the simulation of biomineralization
J.H. Harding, C.L. Freeman, J.A. Elliott, P.J. Kiley, P.M. Rodger, D. Quigley, MRS Spring Meeting,
San Francisco, April 2012
[9] The role of extra-cellular DNA in cellular adhesion to silica
J.H. Harding, C.L. Freeman, MRS Fall Meeting, Boston 2012
[10] Structural analysis of amorphous calcium carbonate
R. Innocento Malini, C.L. Freeman and J. H. Harding, CCP5 Annual Meeting, University of Kent,
Canterbury, September 2013
[11] Molecular Dynamics Simulations of Peptoids and Polysaccharides on Flat, Stepped, and Kinked
Calcite Surfaces
S. A. Hall and J. H. Harding, CCP5 Annual Meeting, University of Kent, Canterbury, September 2013
[12] Modelling the incorporation of biomolecules into calcite
D. Spark, C.L. Freeman and J. H. Harding, CCP5 Annual Meeting, University of Kent, Canterbury,
September 2013
From Nicholas Harrison’s Group
[1] A hybrid-exchange density functional study of CrO2 as a spin polarised material for spintronics
R. Korotana, poster, Techconnect World 2010 Conference and Expo: Nanotech 2010, Microtech
2010, Clean Technology 2010, Bionano 2010, Techconncet Summit. Anaheim, Ca, USA 21st-24th
June 2010
[2] Quantum mechanical simulation of He-scattering
Ruth Martinez-Casado, talk, 14th Workshop of Dynamical Phenomena at Surfaces, Tegernsee,
Germany, July 2010
[3] A hybrid-exchange density functional study of CrO2 as a spin polarised material for spintronics
R. Korotana, poster, Ab-intio Modelling in Solid State Chemistry Workshop, Imperial College London,
London, UK, 13th-17th September 2010
[4] Quantum mechanical simulation of He-scattering
Ruth Martinez-Casado, talk, Scattering of Atoms and Molecules from Surfaces, Rehovot, Israel,
October 2010
[5] Quantum mechanical simulation of He-scattering
Ruth Martinez-Casado, talk, Condensed Matter and Materials Physics (CMMP10), IOP, Warwick
University, December 2010
[6] Prospects for solar energy
N. M. Harrison, talk and open discussion, Energy in the Science Vale, Culham Laboratory, 26th May
2011
[7] Nanostructured TiO2 for photovoltaic hydrogen production
M. Patel, talk, TechConnect World, Nanotech Conference & Expo 2011, Nanomaterials for Catalysis:
Theory & Modeling Approaches, Hynes Convention Center, Boston, MA, June 13-16 2011
[8] Correlation in weakly bonded systems: calculating dispersion interactions from first principles
N. M. Harrison, talk, Workshop on First-Principles Computational Methodologies for Low-Dimensional
Materials (University of Lancaster, England) 14th-16th September, 2011
[9] Hamiltonians, density functionals and the independent particle approximation; convergence to the
self consistent field; first principles thermodynamics
N. M. Harrison, talk, MSSC2011, Ab-intio Modelling in Solid State Chemistry Workshop, Imperial
College London, London, UK, September 2011
[10] Local defects in crystalline materials
G. Mallia, talk, MSSC2011, Ab-intio Modelling in Solid State Chemistry Workshop, Imperial College
London, London, UK, September 2011
[11] A long term strategy for predictive modelling of solar devices
N. M. Harrison, talk, Joint TYC-PNNL Workshop on Materials Modelling, University College London,
2-5th November 2011
[12] A quantum-mechanical study of oxide-based dye sensitized solar cells
G. Mallia, poster, 11th International Conference on Atomically Controlled Surfaces, Interfaces and
Nanostructures, St. Petersburg, Russia, October 3-7 2011
[13] Hydrogen production through water photolysis: a theoretical study
F. Sanches, poster, 11th International Conference on Atomically Controlled Surfaces, Interfaces and
Nanostructures, St. Petersburg, Russia, October 3-7 2011
[14] Towards a predictive theory for solar cells
N. M. Harrison, talk, Renewable Energy Colloquium, University of Edinburgh, 2nd Dec 2011
[15] Hydrogen production through water photolysis: a theoretical study
M. Patel, poster, Energy Futures Lab Artificial Leaf Industrial Meeting, Imperial College London, South
Kensington, UK, December 15 2011
[16] Ab initio calculation of the MgO(100) interaction with He and Ne: a HF+MP2 and
HF+MP2(B3LYP) comparison
Ruth Martinez-Casado, talk, International Workshop on Oxide Surfaces VIII, Baqueira Beret, Spain,
January 15-20 2012
[17] The phase stability of LaMnO3 and its surfaces: A hybrid density functional study of an alkaline
fuel cell catalyst
E. Ahmad, talk, International Workshop on Oxide Surfaces VIII, Baqueira Beret, Spain, January 15-20
2012
[18] Ab initio study of low-index and vicinal Anatase TiO2 surfaces for nanoparticle modelling in solar
hydrogen production
F. Sanches, talk, International Workshop on Oxide Surfaces VIII, Baqueira Beret, Spain, January 1520 2012
[19] Nanostructured TiO2 for photovoltaic hydrogen production
M. Patel, talk, The Eighth International Workshop on Oxide Surfaces (IWOX VIII) Water at Surfaces,
Hotel Tuc Blanc, Baqueira-Beret, Spain, 15-20 January 2012
[20] Water adsorption on rutile TiO2(110) for applications in solar hydrogen production
M. Patel, talk, High Performance Computing, Materials Chemistry Consortium, University College
London, Gower Street, 28-30 March 2012
[21] Hydrogen production through water photolysis: a theoretical study
F. Sanches, poster, High Performance Computing, Materials Chemistry Consortium, University
College London, Gower Street, 28-30 March 2012
[22] A hybrid-exchange density functional study of La1-xCaxMnO3 as a candidate material for magnetic
refrigeration
R. Korotana, talk, UK's HPC Materials Chemistry Consortium, University College London, London,
UK, 28th-30th March 2012
[23] Electronic transport in conjugated polymers
G. Mallia, talk, High Performance Computing, Materials Chemistry Consortium, University College
London, Gower Street, 28-30 March 2012
[24] A first principles model of solar device performance: progress report
N. M. Harrison, talk, Seminar to the London Centre for Nanotechnology, 11th June 2012
[25] Surface Chemistry Studies and Contamination Processes at the Anode TPB in SOFC’s using ab
initio Calculation
N. M. Harrison, talk, 10th European SOFC Forum, B1019, 26-29th June 2012
[26] Ab initio study of anatase TiO2 surfaces for solar hydrogen production
F. Sanches, talk, MRS Fall Meeting, 2012
[27] A hybrid-exchange density functional study of La1-xCaxMnO3 as a candidate material for magnetic
refrigeration
R. Korotana, talk, 5th IIR/IIF International Conference on Magnetic Refrigeration at Room
Temperature, THERMAG V Grenoble, France, 17th-20th September 2012
From Saiful Islam’s Group
[1] Novel apatite electrolyte materials for solid oxide fuel cells
P. Panchmatia, talk, SOFC Meeting: Materials and Technology, Albacete, Spain, November 2009
[2] Novel apatite electrolyte materials for solid oxide fuel cells
P. Panchmatia, talk, EMRS Spring 2010 meeting, Strasbourg, France, June 2010
[3] Novel apatite electrolyte materials for solid oxide fuel cells
P. Panchmatia, invited talk, Indo-Swedish meeting on Functional Oxides, Uppsala, Sweden July 2010
[4] Novel Absorber Materials for Thin Film Solar Cells
J. Dufton, talk, SW Computational Chemistry meeting, Bristol, November 2010
[5] Silicate-based Battery Materials
M.S. Islam, talk, IOP Symposium on Energy Storage, London, November 2010
[6] New Oxide and Fluorosulphate Materials for Lithium Batteries
M.S. Islam, talk, IOP Symposium on Energy Storage, London, November 2010
[7] New Oxide and Fluorosulphate Materials for Lithium Batteries
P. Panchmatia, talk, RSC Solid State Group meeting, UCL, December 2010
[8] New Oxide and Fluorosulphate Materials for Lithium Batteries
G. Gardiner, poster, RSC Solid State Group meeting, UCL, December 2010
[9] Novel Absorber Materials for Thin Film Solar Cells
M.S. Islam, seminar, University of Sheffield, February 2011
[10] Silicate-based Battery Materials
M.S. Islam, seminar, University of Sheffield, February 2011
[11] Silicate-based Battery Materials/ Oxide Catalysts for the Lithium-Air Battery/ New Oxide and
Fluorosulphate Materials for Lithium Batteries
M.S. Islam, talk, EPSRC Supergen meeting, St Andrews, March 2011
[12] Novel oxide based anode materials for lithium battery applications
P. Panchmatia, invited talk, International Conference on Advanced Materials, Coimbatore, India,
December 2011
[13] Novel oxide based anode materials for lithium battery applications
P. Panchmatia, invited talk, Indo-Norwegian satellite meeting on 'Advances in solar cell materials and
technologies’, Madurai, India, December 2011
From Roy Johnston’s Group
[1] Structure and Stabilities of Pt-Au Clusters
A.J. Logsdail, L.O. Paz-Borbon, R.L. Johnston, poster, RSC Faraday Meeting 138, University of
Birmingham, UK, 2007
[2] Identifying Cluster Geometries from HAADF-STEM images: A Kinematic Model Coupled with
Structural Searches
A.J. Logsdail, D.S. He, D. Pearmain, Z.Y. Li, R.E. Palmer, R.L. Johnston, talk, BEAR Conference,
University of Birmingham, UK
[3] Size-selected Au Cluster interactions with supporting graphite substrates: A DFT approach,
A.J. Logsdail, J. Akola, poster, ISSPIC XV, Oaxaca, Mexico, 2010
[4] Identifying Cluster Geometries from HAADF-STEM images: A Kinematic Model Coupled with
Structural Searches
A.J Logsdail, D.S. He, D. Pearmain, Z.Y. Li, R.E. Palmer, R.L. Johnston, poster, ISSPIC XV, Oaxaca,
Mexico, 2010
[5] Discrete dipole approximations of Au and Pd nanoclusters
A.J. Logsdail, R.L. Johnston, N.J. Cookson, A.M. Tanyi, S.L. Horswell, Z.W. Wang, Z.Y. Li, poster,
ISSPIC XV, Oaxaca, Mexico, 2010
[6] Size-selected Au Cluster interactions with supporting graphite substrates: A DFT approach
A.J. Logsdail, J. Akola, poster, HPC2 Trans Access Meeting, CSC, Helsinki, Finland, 2010
[7] Discrete dipole approximations of Au and Pd nanoclusters
A.J. Logsdail, R.L. Johnston, N.J. Cookson, A.M. Tanyi, S.L. Horswell, Z.W. Wang, Z.Y. Li, poster,
RSC Theoretical Chemistry Group Annual Meeting, University of Nottingham, UK, 2010
[8] Computational studies of nanoalloy clusters
R.L. Johnston, seminar, Computational Modelling Group, University of Southampton, March 2010
[9] Hybrid empirical potential-DFT studies of nanoalloy clusters
R.L. Johnston, seminar, Departamento de Fisica Teorica, Atomica y Optica, Universidad de
Valladolid, Spain, May 2010
[10] Computational studies of nanoalloy clusters
R.L. Johnston, seminar, Materials Science Division, Argonne National Laboratory, U.S.A., September
2010
[11] Computational studies of nanoalloy clusters
R.L. Johnston, seminar, Physical and Theoretical Chemistry, Christian-Albrechts-University, Kiel,
Germany, October 2010
[12] Nanoalloys: two metals can be better than one at the nanoscale
R.L. Johnston, seminar, Max-Planck Institut für Festkörperforschung, Stuttgart, Germany, November
2010
[13] Modelling Ligand-induced Structural Rearrangement of Bimetallic Nanoparticles
P.S. West, talk, COST Action MP0903: NANOALLOY (Nanoalloys as advanced materials: from
structure to properties and applications) - Joint Working Group Meeting, University of Barcelona,
Spain, April 2011
[14] Theoretical study of the structures of Pd-Au nanoparticles on MgO (100)
R.L. Johnston, talk, COST Action MP0903: NANOALLOY (Nanoalloys as advanced materials: from
structure to properties and applications) - Joint Working Group Meeting, University of Barcelona,
Spain, April 2011
[15] Nanoalloys: two metals can be better than one at the nanoscale
R.L. Johnston, seminar, Theoretical Chemistry Group, Oxford University, March 2011
[16] Nanoalloys: two metals can be better than one at the nanoscale
R.L. Johnston, seminar, Department of Materials Science & Engineering, University of Sheffield,
March 2011
[17] Nanoalloys: two metals can be better than one at the nanoscale
R.L. Johnston, seminar, Department of Physics and Astronomy, Canterbury University, Christchurch,
New Zealand, November 2011
[18] Simulation of HAADF-STEM and SPR spectra of metal nanoparticles
R.L. Johnston, seminar, Department of Physics and Astronomy, Canterbury University, Christchurch,
New Zealand, December 2011
[19] Two metals can be better than one: Computational studies of nanoalloys
R.L. Johnston, seminar, Centre for Theoretical Chemistry and Physics, Massey University (Albany
Campus), Albany, New Zealand, December 2011
[20] Nanoalloys: two metals can be better than one at the nanoscale
R.L. Johnston, seminar, Department of Physics, University of York, December 2012
[21] Direct global optimisation of nanoalloy cluster structures at the DFT level
R.L. Johnston, seminar, Inorganic and Materials Chemistry, University College London, February
2012
[22] Computational studies of nanoalloy clusters: two metals can be better than one at the nanoscale
R.L. Johnston, seminar, Eduard-Zintl-Institut, Technische Universitat Darmstadt, Germany, June 2012
[23] DFT global optimisation and landscape exploration for coinage metal nanoalloy clusters
R. L. Johnston, talk, Joint Programme Grant Meeting: “Self Assembly of Bioinspired Materials”,
Fitzwilliam College, Cambridge, April 2013.
[24] Direct DFT global optimization using a genetic algorithm: comparing theory and experiment
R. L. Johnston, Invited Talk, Telluride Science Research Center Workshop: “Energy Landscapes
2013”, Telluride, Colorado, USA, July 2013.
[25] An introduction to nanoalloys: from theory to applications
R. L. Johnston, Talk, Joint Workshop of COST Actions MP1005 & MP0903: "Nanoalloys and
Biomaterials in Biomedicine and Stem Cell Research", Santa Margherita Ligure, Italy, October 2013.
[26] Combining theory and experiment to determine the structures of gas phase metal clusters
R. L. Johnston, Invited Talk, China-Europe International Workshop on Alloy Nanoparticles
(CEIWN2013), Beijing University of Chemical Technology, Beijing, China, November 2013.
[27] Combining theory and experiment to determine the structures of gas phase metal clusters
R. L. Johnston, Invited Talk, International Symposium on Atomic Cluster Catalysis, Tsinghua
University, Beijing, China, November 2013.
[28] Computational nanoscience on BlueBEAR
R. L. Johnston, Invited Keynote Talk, 4th Annual BEAR PGR Conference, University of Birmingham,
December 2013.
[29] Combining GA-DFT global optimisation and experiment to determine the structures of gas phase
metal clusters
R. L. Johnston, Invited Plenary Talk, Workshop on Global Optimisation, Imperial College London,
December 2013.
From Glenn Jones’ Group
[1] Industrial computational catalysis: the state of our art and future perspectives
G. Jones, Invited Talk, Catalysis from First Principles, Maagleas, Denmark. Psi-K network meeting,
May 2011
[2] Industrial computational catalysis: the state of our art and future perspectives
G. Jones, Invited Talk, IChemE, Oxford University, September 2011
[3] Computational materials science for industry
G. Jones, Invited Talk, Departmental Inorganic and Materials Chemistry Seminar, University College
London, April 2012
[4] Redox properties of cerium oxide: a computational study of the descriptors associated with redox
catalysis
L. J. Bennett, G. Jones, Poster Presentation, International Conference on Theoretical Aspects of
Catalysis, Vlissingen, The Netherlands 2012
[5] Towards computational screening of supported metal films
J. Yates, G. Jones, G. Spikes, Poster Presentation, CAMD Summer School 2012, Electronic Structure
Theory and Materials Design August 2012
[6] Redox properties of cerium oxide: A computational study of the descriptors associated with redox
catalysis
L. J. Bennett, G. Jones, Poster Presentation, CAMD Summer School 2012, Electronic Structure
Theory and Materials Design August 2012
[7] Environmental catalysis : towards multi-scale computational catalysis
L. Bennett, V. Novak, P. Kocı, F. Stepanek, M. Marek, P. Blanco-Garcıa, D. Thompsett, G. Jones,
TBA (poster or presentation), Catalysis Society of South Africa, November 2012
[8] Title TBA
Glenn Jones, Invited Talk, New Trends of Computational Chemistry for Industry Applications,
Catalonian Network on Theoretical and Computational Chemistry, May 2013
From Lev Kantorovich’s Group
[1] Controlled manipulation of adatoms on the Oxidized p(2x1) Cu(110) surface using NC-AFM
J. Bamidele, talk, NC-AFM 2012, Cesky Krumlov, Czech Republic, July 2012
[2] Trapping metal atoms during formation of Melamine assembly on gold
Lev Kantorovich, invited talk, Directed Assembly Network Surfaces Meeting, Sheffield, October 2011
[3] Huge & Complex Dissipation Signals from Small & Simple NC-AFM Scans
talk, NC-AFM 2011, Lindau, Germany , September 2011
[4] NC-AFM Tip & Surface Species Identification on Oxidized Cu(110)
J. Bamidele, talk, NC-AFM 2012, Cesky Krumlov, Czech Republic, July 2012
[5] Manipulation of covalently bound molecules with STM and AFM: role of tip-molecule interaction,
Lev Kantorovich, invited talk, Dynamics, reactions, and manipulations at surfaces workshop,
Liverpool, June 2010
[6] InSb (001) 8x2 reconstructed surface and PTCDA molecules on it
Lev Kantorovich, talk, Towards Reality in Nanoscale Materials, Levi, Finland, December 2010
[7] Ice skating of organic molecules on the gold surface,
Lev Kantorovich, plenary talk, ESPA2010, Oviedo, Spain, June-July 2010
[8] Self-assembly of H-bonding networks on the Au(111) surface
Lev Kantorovich, invited talk, Psi-k, Berlin, Germany, 2010
[9] Theoretical insight into the role of kinetics in atomic-scale surface processes
Lev Kantorovich, invited talk, ASCIN12 & ICSPM21: 12th International Conference on Atomically
Controlled Surfaces, Interfaces and Nanostructures in conjunction with 21st International Colloquium
on Scanning Probe Microscopy, Tsukuba, Japan, November 2013
From Keith McKenna’s Group
[1] First principles investigation of the electronic properties of extended defects in oxides
K. McKenna, talk, Condensed Matter and Materials Physics (CMMP11), Manchester, UK, 2011
[2] 2D polaronic behaviour in the binary oxides m-HfO2 and m-ZrO2
K. McKenna, talk, Modelling of Advanced Functional Materials using Terascale Computing, London,
UK, 2012
[3] First principles modelling of electron transfer between point defects in MgO
K. McKenna, talk, TYC Energy Materials Workshop, London, UK, 2012
[4] Crossover from incoherent to coherent electron tunnelling between defects in MgO
K. McKenna, talk, CMP Workshop, York, UK, 2012
[5] Two-dimensional polaronic behavior in the binary oxides m-HfO2 and m-ZrO2
K. McKenna, invited talk, CMD-24, ECOSS-29, ECSCD-11, CMMP-12, Edinburgh, UK, 2012
[6] Two dimensional charge trapping in metal-oxide materials
K. McKenna, invited talk, Towards Reality in Nanoscale Materials, Levi, Finland, 2013
From Angelos Michaelides’ Group
[1] Van der Waals density functionals applied to solids
J. Klimes, talk, American Physical Society March meeting, Dallas, USA, March 2011
[2] Understanding Heterogeneous Ice Nucleation
S. Cox, talk, PNNL Guest Seminal, Pacific Northwest National Laboratory, Richland WA, USA
[3] Modelling Ice from a Molecular Scale
S. Cox, talk, Icing Meeting, University of East Anglia
[4] Structure and dynamics of the liquid water-ZnO interface from first principles
Gabriele Tocci, talk, American Physical Society March meeting, Boston, USA, March 2012
[5] Solid-liquid interfaces from first principles
Gabriele Tocci, talk, Marie Curie (SMALL) meeting, FHI, Berlin, November 2011
[5] H2 formation on graphene: the combined role of van der Waals and proton tunnelling
Erlend Davidson, TYC student day, December 2011
[6] Ice formation at model hexagonal surfaces
Steve Cox, talk, TYC-PNNL workshop, October 2011
[7] Ice formation at model hexagonal surfaces
Steve Cox, talk, TYC Lunchtime get-together, December 2011
[8] The role of quantum nuclear effects in hydrogen bonded crystals and their calculated NMR
shielding constants
K. T. Wikfeldt, talk, American Physical Society March meeting, Boston, USA, March 2012
[9] Hydrogen bonding and proton transfer dynamics at the liquid water-ZnO interface from first
principles
Gabriele Tocci, talk, Materials Chemistry Conference, London, UK, March 2012
[10] H2 formation on graphene: the combined role of van der Waals and
proton tunnelling
Erlend Davidson, talk, Materials Chemistry Conference, London, UK, March 2012
[11] Structure and proton transfer dynamics at the liquid water-ZnO interface
Gabriele Tocci, poster, 2nd TYC Energy Materials Workshop and Tutorial, London, UK, June 2012
[12] Ice formation on kaolinite by direct MD simulation
Steve Cox, poster, 2nd TYC Energy Materials Workshop and Tutorial, London, UK, June 2012
[13] Ice formation on kaolinite by direct MD simulation
Steve Cox, talk, International Conference on Theoretical Aspects of Catalysis, Vlissingen,
Netherlands, June 2012
[14] Path-integral molecular dynamics from surface structures to H phase diagram
Xinzheng Li, talk, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China,
May 2012
[15] Path-integral molecular dynamics, theory and application
Xinzheng Li, talk, National Lab of Microstructures, University of Science and Technology of China
(USTC), Hefei, China, June 2012
[16] Unravelling the mysteries of water-oxide interfaces from ab initio molecular dynamics
Gabriele Tocci, talk, TYC Postgraduate Student Day, Queen Mary, London, December 2012
[17] Structure and proton transfer dynamics at the water-ZnO interface
Gabriele Tocci, poster, International Surface Science Conference 19th, Nottingham, March 2013
[18] The Effects of van der Waals Interactions on the Binding of Small Molecules at Kaolnite
Steve Cox, talk, poster, ICTP Electronic Structure Meeting, Trieste, Italy, January 2013
[19] Structural Changes Away from the Surface Appear Important in Heterogeneous Ice Nucleation
Steve Cox, poster, CUSO School on Simulating Activating Processes, Villars-sur-Ollon,
Switzerland, February 2013
From Barbara Montanari’s Group
[1] Towards an understanding of graphene defects,
T. Farrugia, poster, MRS Spring Meeting, San Francisco, April 2013
From Arash Mostofi’s Group
[1] A study of doped semiconducting nanowires using linear- scaling density-functional theory
F. Corsetti, talk, American Physics Society Portland, USA, March 2010
[2] Towards a Multi-Scale Model for Phase Inversion Membranes
R.J. Broadbent, talk, High Performance Computing, Materials Chemistry Consortium, London, March
2012
[3] A Multi-Scale Model For Polymer Membranes
R.J. Broadbent, talk, Euromembrane 2012, European Membrane Society, London, September 2012
[4] Multi-scale Modeling of Phase Inversion Membrane Formation
R.J. Broadbent, talk, Multi-scale Materials Modelling 2012, Singapore, October 2012
[5] Multi-scale Modelling of Phase Inversion Membranes
R.J. Broadbent, talk, DPG-Frühjahrstagung, Germany, March 2013
[6] Expanding the scope of linear-scaling density-functional theory with the ONETEP code
A.A. Mostofi, talk, The Fritz Haber Institute, Berlin, Germany, January 2013
[7] Expanding the scope of linear-scaling density-functional theory with the ONETEP code
A.A. Mostofi, talk, Argonne National Laboratory, Argonne IL, USA, January 2013
[8] Pressure-induced structural transformations in nanomaterials: a linear-scaling DFT investigation
N. Corsini, talk, DPG-Frühjahrstagung, Germany, March 2013
From Steve Parker’s Group
[1] Atomistic simulations of zeolite surfaces and the water-zeolite interface
W.Gren, poster, RSC Solid State Chemistry Group Christmas meeting, University of Southampton,
December 2008
[2] Atomistic simulation of structure, transport, dissolution at mineral interfaces
S.C. Parker, invited talk, ACS National Meeting, Salt Lake City, USA, March 2009
[3] Atomistic simulations of zeolite surfaces and the water-zeolite interface
W.Gren, poster, RSC Solid State Group spring meeting, University College London, March 2009
[4] Using atomistic simulation to study the interaction of water & carbonate with oxide surfaces
J.P. Allen, poster, RSC Solid State Group spring meeting, University College London, March 2009
[5] Atomistic simulations of the influence of aluminium and solvent on structure and stability of
mesoporous surfaces
W.Gren, talk, Goldschmidt Conference, Davos, Switzerland, June 2009
[6] Using atomistic simulation to study the interaction of water & carbonate with oxide surfaces
J.P. Allen, talk, Goldschmidt Conference, Davos, Switzerland, June 2009
[7] Atomistic simulation of oxide and mineral surfaces and interfaces
T.V. Shapley, poster, RSC Solid State Chemistry Group Christmas Meeting, Open University,
December 2009
[8] Molecular simulation studies of oxide and mineral interfaces
S.C. Parker, invited talk, ACS National Meeting, Boston, USA, August 2010
[9] Atomistic simulation of mineral interfaces
T.V. Shapley, poster, CCP5 Annual Meeting, Sheffield Hallam University, September 2010
[10] Modelling of ceria interfaces
M. Molinari, talk, CCP5 Annual Meeting, Sheffield Hallam University, September 2010
[11] Modelling the free energy of adsorption of persistent organic pollutants at mineral-water
interfaces
T.V. Shapley, poster, Goldschmidt Conference, Prague, Czech Republic, August 2011
[12] Atomistic simulation of oxygen transport in actinide oxides and at their interfaces
N.R. Williams, poster, Goldschmidt Conference, Prague, Czech Republic, August 2011
[13] Modelling of nanoparticles: aggregation of oxides and hydroxides
M. Molinari, poster, Goldschmidt Conference, Prague, Czech Republic, August 2011
[14] Stability of Cu adsorbed onto clay surfaces: an experimental and computational study
D.M S. Martins, poster, Goldschmidt Conference, Prague, Czech Republic, August 2011
[15] Structure and stability of mineral interfaces
S.C. Parker, invited talk, Goldschmidt Conference, Prague, Czech Republic, August 2011
[16] Atomistic simulation of oxygen transport in actinide oxides and at their interfaces
N.R. Williams, poster, South West Computational Chemists Annual Meeting, Cardiff University,
September 2011
[17] Modelling the adsorption of organic molecules at clay mineral-water interfaces
T.V. Shapley, talk, CCP5 Annual Meeting, University of Bath, September 2011
[18] Computer modelling of molecular adsorption at mineral interfaces
T.V. Shapley, poster, RSC Solid State Chemistry Group Christmas Meeting, University of Liverpool,
December 2011
[19] Computer simulation of defects and diffusion in binary oxides and their interfaces
N.A. Brincat, poster, RSC Solid State Chemistry Group Christmas Meeting, University of Liverpool,
December 2011
[20] Modelling the adsorption of organic molecules at clay mineral-water interfaces
T.V. Shapley, poster, MCC Conference, University College London, March 2012
[21] Molecular adsorption at mineral interfaces
L.N. Woronycz, poster, MCC Conference, University College London, March 2012
[22] Simulation of structure and dynamic properties of binary oxides
N.R. Williams, poster, MCC Conference, University College London, March 2012
[23] Water adsorption on stoichiometric and reduced surfaces of ceria
M. Molinari, talk, MCC Conference, University College London, March 2012
[24] Atomistic simulation of structure, stability and transport at actinide oxide interfaces
N.R. Williams, poster, AWE Materials Science Exhibition, AWE Aldermaston, May 2012
[25] Modelling of defect structures in uranium oxides
N.A. Brincat, poster, AWE Materials Science Exhibition, AWE Aldermaston, May 2012
[26] Adsorption of organics and nanoparticles at mineral- water interfaces
S.C. Parker, invited talk, Goldschmidt Conference, Montreal, Canada, June 2012
[27] Computational study of the most stable pyrophyllite edge surfaces for metal adsorption
D.M S. Martins, talk, Goldschmidt Conference, Montreal, Canada, June 2012
[28] Towards understanding the morphology of siliceous MFI by modelling template interactions at the
zeolite water interface
T.V. Shapley, poster, BZA XXXV Annual Meeting, July 2012
[29] The mechanistic view of Cu(II) adsorption and desorption kinetics on illite surfaces: to which 2:1
clay surfaces metals adsorb?
D.M S. Martins, talk, 9th ISEG - International Symposium on Environmental Geochemistry, Aveiro
University, Portugal, July 2012
[30] Computer modelling of defect structures in actinide oxides
N.A. Brincat, poster, Plutonium Futures Conference, Cambridge, July 2012
[31] Computational Modelling of Water and Organic Materials at Corundum Structured Oxide
Surfaces
L.N. Woronycz, poster, SWCC Meeting, Oxford, September 2012
[32] Atomistic Simulations of Structure, Stability and Transport at Actinide Oxide Interfaces.
N.R. Williams, poster, SWCC Meeting, Oxford, September 2012
[33] Enhancing Thermoelectric Oxides: The Role of Thermal Conductivity
S.R. Yeandel, poster, SWCC Meeting, Oxford, September 2012
[34] Computer Modelling of Defect Structures in Actinide Oxides.
N.A. Brincat, poster, ATALANTE Conference, Montpellier, September 2012
[35] Atomistic Simulations of Structure, Stability and Transport at Actinide Oxide Interfaces.
N.R. Williams, poster, ATALANTE Conference, Montpellier, September 2012
[36] Enhancing Thermoelectric Oxides: The Role of Thermal Conductivity
S.R. Yeandel, poster, CCP5 Meeting, University of Huddersfield, September 2012
[37] Computational Modelling of Water and Organic Materials at Corundum Structured Oxide
Surfaces
L.N. Woronycz, poster, CCP5 Meeting, University of Huddersfield, September 2012
[38] The Influence of Water at Silicate and Oxide Surfaces
M. Molinari, talk, CCP5 Meeting, University of Huddersfield, September 2012
[39] Adsorption and Transport at Mineral-Water Interfaces
T.V. Shapley, talk, CCP5 Meeting, University of Huddersfield, September 2012
[40] Modelling Adsorption and Transport at clay Mineral-Water Interfaces
T.V. Shapley, invited talk, Sheffield Hallam University, October 2012
[41] Atomistic Simulation for Nanostructured Oxide Thermoelectric Materials
S. Yeandel, poster, MRS Fall Meeting, Boston, November 2012
[42] Understanding the Role of Cerium Oxide Nanoparticles as Anti-cancer Agents Using Ab Initio
Simulations
M. Molinari, talk, MRS Fall Meeting, Boston, November 2012
[43] Modelling Organic Adsorption and Transport at clay Mineral-Water Interfaces
T.V. Shapley, talk, MRS Fall Meeting, Boston, November 2012
[44] Atomistic Simulation of Oxide and Mineral Surfaces and Interfaces
M. Molinari, invited talk, University Central Florida, Orlando, November 2012
[45] Computer Modelling of Defect Structures in Actinide Oxides
N.A. Brincat, poster, CCP5-MDNet Meeting, Warwick, April 2013
[46] Enhancing Thermoelectric Oxides: The Role of Thermal Conductivity
S. Yeandel, poster, CCP5-MDNet Meeting, Warwick, April 2013
[47] Computer Modelling of Defect Structures in Actinide Oxides
N.R Williams, poster, CCP5-MDNet Meeting, Warwick, April 2013
[48] Self-assembly of Interacting Polyhedra: A Coarse Approximation
J. Grant, poster, CCP5-MDNet Meeting, Warwick, April 2013
[49] Modeling pollutant adsorption and transport at mineral-water interfaces
S.C. Parker, invited talk, 245th ACS National Meeting & Exposition, New Orleans, April 2013
[50] Ab initio Investigation of Uranium Oxides & Defect Structures
N.A. Brincat, talk, Actinides 2013, Karlsruhe, July 2013
[51] Atomisitc Simulation of Thermoelectric Oxides
S. Yeandel, poster, 9th European Conference on Computational Chemistry, Sopron, Hungary,
September 2013
[52] Atomistic Simulations of Structure, Stability and Adsorption at Oxides and Mineral Surfaces
S.C.Parker, invited talk, 9th European Conference on Computational Chemistry, Sopron, Hungary,
September 2013
[53] Atomistic Simulations of Structures and Transport Properties in Polycrystalline UO 2
N.R Williams, talk, 9th European Conference on Computational Chemistry, Sopron, Hungary,
September 2013
[54] Adsorption and Transport of CO2 at Faujasite Surfaces
J. Crabtree, poster, 9th European Conference on Computational Chemistry, Sopron, Hungary,
September 2013
[55] Molecular Modelling of Hydrogen Storage in Nanoporous Materials
P. McKeown, poster, 9th European Conference on Computational Chemistry, Sopron, Hungary,
September 2013
[56] Modelling the Thermoelectric Properties of Nanostructured Oxide Materials
S. Yeandel, talk, CCP5 Annual Meeting 2013, Canterbury, September 2013
[57] The Role of Oxygen Vacancies on the Thermoelectric Behaviour of CaMnO 3
M. Molinari, talk, CCP5 Annual Meeting 2013, Canterbury, September 2013
[58] An Atomistic and Experimental Investigation to Index Uranium Minerals
R. Driscoll, poster, CCP5 Annual Meeting 2013, Canterbury, September 2013
From Pooja Panchmatia’s Group
[1] Novel oxide based anode materials for lithium battery applications
P. Panchmatia, invited seminar, Research Festival, Huddersfield, April 2012
[2] Novel oxide based anode materials for lithium battery applications
P. Panchmatia, invited talk, International Young Researchers Conference on Advanced Materials,
Singapore, July 2012
[3] Novel apatite electrolyte materials for solid oxide fuel cells
P. Panchmatia, invited talk, International Young Researchers Conference on Advanced Materials,
Singapore, July 2012
[4] Novel oxide based anode materials for lithium battery applications
P. Panchmatia, seminar, IISc, Bangalore, India, July 2012
[5] Novel oxide based anode materials for lithium battery applications
P. Panchmatia, seminar, Pondicherry University, India, July 2012
[6] Novel apatite electrolyte materials for solid oxide fuel cells
P. Panchmatia, seminar, Central University of Tamil Nadu, India, July 2012
From Alexander Shluger’s Group
[1] The interaction of polar organic molecules with alkali halide substrates and induced surface
restructuring
13th International Non-Contact Atomic Force Microscopy conference, Kanazawa, Japan, 2010
[2] The interaction of metallic tips with ionic surfaces
13th International Non-Contact Atomic Force Microscopy conference, Kanazawa, Japan, 2010
[3] Control of nanostructure and nanoparticle shape with molecular adsorbates
1st International Symposium on Super‐ hybrid Materials, Sendai, Japan, October 2010
[4] Understanding the structure and properties of nanoscale and nanostructured materials
K.P. McKenna, invited talk, Physics Department, University of York, UK, 2011
[5] Grain boundary mediated leakage current in polycrystalline HfO2 films
K.P. McKenna, invited talk, WPI-AIMR, Workshop, Sendai, Japan, 2011
[6] Electronic properties of defects in polycrystalline dielectric materials
K.P. McKenna, invited talk, Psi-k 2010, Berlin, Germany, October 2010
[7] Electronic properties and optical properties of polycrystalline dielectric materials
K.P. McKenna, invited talk, Computational Materials Science Seminar, National Institute for Materials
Science, Japan, 2010
[8] Adsorption of magnetic molecules on insulating surfaces
M. Watkins, D. Gao, A. Shluger, talk, Materials Chemistry Consortium Meeting 2012
[9] Modelling metal-organic complexes on oxide surfaces
D. Z. Gao, M. B. Watkins, A. L. Shluger, invited seminar and workshop, Chevron Oronite 2012
[10] Theoretical treatment of metal-organic complexes on oxide surfaces: Co-Salen on NiO(100)
D. Z. Gao, M. B. Watkins, A. L. Shluger, talk, Thomas Young Centre Lunchtime Get-Together, 2012
[11] Theoretical treatment of NC-AFM experiments: Co-Salen on NiO(100)
D. Z. Gao, M. B. Watkins, A. L. Shluger, poster, International Conference on non-contact Atomic
Force Microscopy 2012
[12] Adsorption geometry and mobility of Co-Salen molecules on NiO(100)
D. Z. Gao, M. B. Watkins, A. L. Shluger, poster, RSC Graduate Student Meeting 2012
[13] Realistic models of nc-afm tips in solution
M. Watkins, A. Shluger, talk, International Conference on non-contact Atomic Force Microscopy 2012
[14] Structure of silica nanoparticles in solution from large scale, DFT based, molecular dynamics
simulations
M. Watkins, A. Shluger, talk, IWOX VIII Baquiera Beret 2012.
[15] Developing realistic models of interfaces from simulation
M. Watkins, A. Shluger, invited talk, TRNM Workshop, Levi, Finland, 2012.
[16] Modelling the statistical distribution of properties of defects. Role of disorder
F. Lopez Gejo, talk, Workshop on Dielectrics in Microelectronics 2012
[17] Charged defects in SiO2 and their relationship with reliability problems in MOSFETs
A. El-Sayed, M. Watkins, F. Lopez Gejo, A. Shluger, poster, Workshop on Dielectrics in
Microelectronics 2012
[18] Electron trapping defects in bulk SiO2
A. El-Sayed, M. Watkins, F. Lopez Gejo, A. Shluger, talk, SiO2 and Advanced Dielectrics 2012
[19] Modelling of strain release in thin oxide films on metal substrates
S. Ling, M. Watkins, A. Shluger, talk, 16th International Conference on Solid Films and Surfaces
[20] Modelling of strain release in thin oxide films on metal substrates
S. Ling, M. Watkins, A. Shluger, poster, 2nd TYC Energy Materials Workshop
[21] Oxygen defects in HfO2 films at the HfO2/Pt Interface
S. Bradley, A. Shluger, poster, 16th International Conference on Solid Films and Surfaces
[22] Dynamics of polarons and excitons in polycrystalline oxides
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A. Shluger, K. McKenna, M. Wolf, P. Sushko, invited talk, 13 International Workshop on Dynamics
Induced by Electronic Transitions, 2012
[23] Defects and polarons in high-k oxides
A. Shluger and K. McKenna, invited talk, Psi-k Research Conference on "Computational Oxide
Spintronics", Cheshire, 2012
[24] Mechanisms of nanoscale materials modification by photon, ion and electron beams
A. Shluger, tutorial, 2012 Spring MRS Meeting, San Francisco, USA
From Ben Slater’s Group
[1] Rationalising structure features of covalent organic cages” at the control and prediction of the
organic solid state
K. Jelfs, poster, Towards Understanding the Pharmaceutical Solid State Meeting, UCL, March 2011
Fom Alexey Sokol’s Group
[1] Selected topics in modelling defects in oxide materials
A.A. Sokol, seminar, Computational Materials Science Laboratory, Barcelona University, February
2011
From Peter Sushko’s Group
[1] Effect of oxygen vacancies on ferroelectric properties of nanoscale BaTiO3
A.V. Kimmel, talk, EURODIM 2010, Pecs, Hungary, July 2010
[2] The atomic structure and electronic properties of 12CaO ⋅ 7Al2O3 surfaces
P.V. Sushko, seminar, WPI-AIMR, Tohoku University, Sendai, Japan, November 2010
[3] The atomic structure and electronic properties of 12CaO ⋅ 7Al2O3 surfaces
P.V. Sushko, seminar, WPI-MANA, NIMS, Tsukuba, Japan
[4] The atomic structure and electronic properties of 12CaO ⋅ 7Al2O3 surfaces
P.V. Sushko, invited talk, 3rd International Conference on Ceramics, Osaka, November 2010
[5] Adsorption of CO and CO2 at the stoichiometric and oxygen-deficient surfaces of 12CaO ⋅ 7Al2O3
A. Torrisi, poster, workshop on Advanced Oxide Interfaces, ICTP, Trieste, May 2011
[6] Oxygen vacancies on BaTiO3 and KNbO3: lattice response
A.V. Kimmel, talk, PIEZO2011, Sestriere, Italy, February 2011
[7] Adsorption of CO and CO2 at the stoichiometric and oxygen-deficient surfaces of 12CaO ⋅ 7Al2O3
A. Torrisi, poster, workshop on Advanced Oxide Interfaces, ICTP, Trieste, May 2011
[8] Effect of the cation intermixing on the electronic structure of the LaAlO 3/SrTiO3 (001)
heterojunction
P.V. Sushko, talk, ISS18, Warwick University, April 2011
[9] Complex oxides with "excess" electrons: atomistic structures and properties
P.V. Sushko, seminar, Inorganic Chemistry Laboratories, Oxford University, May 2011
[10] Role of oxygen vacancies in ferroelectric properties of BaTiO 3 and KNbO3
A.V. Kimmel, talk, CECAM workshop on Molecular Simulation in External Electric and
Electromagnetic Fields, Dublin, Ireland, May 2011
[11] Effect of the cation intermixing on the electronic structure of the LaAlO 3/SrTiO3 (001)
heterojunction
P.V. Sushko, invited talk, Workshop on Angle-Resolved Photoemission Spectroscopy (ARPES),
Diamond Light Source, June 2011
[12] Effect of the cation intermixing on the electronic structure of the LaAlO 3/SrTiO3 (001)
heterojunction
P.V. Sushko, seminar, Materials Science and Engineering, UC Berkeley, USA, July 2011
[13] Complex oxides with "excess" electrons: structure and properties of an inorganic subnanoporous
electride
P.V. Sushko, seminar, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA,
July 2011
[14] Effect of the cation intermixing and surface defects on the electronic structure of the
LaAlO3/SrTiO3 (001) heterojunction
P.V. Sushko, talk, ISIF2011, Cambridge, UK, July 2011
[15] Can oxygen vacancies switch polarization axis in ferroelectrics? Examples of BaTiO 3 AND
KNbO3
A.V. Kimmel, talk, ISIF2011, Cambridge, UK, August 2011
[16] Insulator-conductor transition in LaAlO3/SrTiO3(001) heterojunction: interplay of cation
intermixing, doping, and surface contamination
P.V. Sushko, talk, the Thomas Young Centre, Imperial College London, August 2011
[17] “Excess” electrons in complex oxides
P.V. Sushko, seminar, UCL Chemistry, October 2011
[18] Tuning optical properties of complex oxides: examples of 12CaO · 7Al 2O3 mayenite and LaCrO3
perovskite
P.V. Sushko, invited talk, SPIE Photonics West, San Francisco, USA, January 2012
[19] Modelling of BaTiO3:SiO2 core-shell particles interface
A.V. Kimmel, talk, UK's HPC Materials Chemistry Consortium conference, March 2012
[20] A theoretical study of Ru-loaded nanoporous Oxide 12CaO·7Al2O3
N. Kuganathan, poster, UK's HPC Materials Chemistry Consortium conference, March 2012
[21] Electronic structure of Mo / GaAs (100) interfaces
S.P. Hepplestone, poster, UK's HPC Materials Chemistry Consortium conference, March 2012
[22] Strain dependence of the band gap in epitaxial LaCrO 3(001)
P.V. Sushko, invited talk, MRS Spring Meeting, San Francisco, USA, April 2012
[23] Developing Schottky barriers for the next generation of Transistors - Mo on GaAs
S.P. Hepplestone, talk, Thomas Young Centre, UCL, June 2012
[24] Defects at metal/semiconductor interfaces
S.P. Hepplestone, S.A. Chambers, P.V. Sushko, Poster, AIMR/UCL Materials Workshop meeting,
May 2013
[25] Metal-semiconductor contacts: transport modelling with Monte Carlo simulations. Development of
STO parameters meeting
S.P. Hepplestone, P.V. Sushko, talk, Swansea UCL Multiscale Modelling collaboration, University
College London, November 2013
From Antonio Tilocca’s Group
[1] Modelling bioactive silicate glasses
A. Tilocca, seminar at School of Physical Sciences, University of Kent, May 2008
[2] Understanding the relationship between structure and biological activity in bioglasses by molecular
dynamics simulations
A. Tilocca, talk at MSE 2008, Nuremberg, Germany, September 2008
[3] Classical and Car-Parrinello molecular dynamics studies of bioactive glasses,
A. Tilocca, talk at WATOC 2008, Sydney, Australia, September 2008
[4] Interaction of water with multicomponent silicate glass surfaces
A.N. Cormack, talk at PNCS XII, Iguacu Falls, Brazil, September 2009
[5] Modelling the hydration of bioactive glass surfaces
A. Tilocca, talk at Euromat 2009, Glasgow, September 2009
[6] Simulations of yttrium aluminosilicate glasses for in situ radiotherapeutic applications
J. Christie, talk at Euromat 2009, Glasgow, September 2009
[7] Interactions of water with silicate glass surfaces
A.N. Cormack, seminar at Inamori Frontier Research Center, Kyushu University, Japan, Nov 2009
[8] Surface properties of bioactive soda-lime phosphosilicate glasses: insights from ab-initio molecular
dynamics simulations
A. Tilocca, talk at IWNCS10, Barcelona, Spain, April 2010
[9] Interactions of water with multi-component silicate glass surfaces
A.N. Cormack, talk at American Ceramic Society Glass & Optical Materials Division meeting, Corning,
NY, May 2010
[10] Surface signatures of bioactivity: multiscale computer models of bioglasses
A. Tilocca, talk at ESB 2010, Tampere, Finland, September 2010
[11] Simulation of glasses for biomedical applications
J. Christie, talk in the Aston Research Centre for Healthy Aging, Aston University, February 2011
[12] Modelling yttrium aluminosilicate glass for radiotherapy
J. Christie, talk at EuroBioMat, Jena, Germany, April 2011
[13] Ab-initio MD models of the dissolution of bioactive glasses
A. Tilocca, poster at DFT 2011, Athens, Greece, August 2011
[14] Molecular Dynamics models of a bioactive glass nanoparticle
A. Tilocca, poster at TNT 2011, Tenerife, Spain, November 2011
[15] Hydration and dissolution of bioactive glasses: atomistic models of the surface region
A. Tilocca, talk at ECers XII, Stockholm, Sweden, June 2011
Kostya Trachenko’s Group
[1] Safe Encapsulation of Nuclear Waste and Operation of Future Fusion Reactors
E. Zarkadoula, talk, SEPnet Videoconference, June 2011
[2] Molecular dynamics simulations of high-energy radiation damage in nuclear and fusion
Applications
E. Zarkadoula, talk, CCP5 Annual Meeting, Bath, September 2011
[3] Molecular dynamics simulations of high-energy radiation damage in materials relevant for nuclear
and fusion energy
Dr K. Trachenko, talk, NDA Workshop, Radiation Damage, Sheffield, UK, January 2012
[4] Molecular dynamics simulations of high-energy radiation damage in materials relevant for nuclear
and fusion energy
Dr K. Trachenko, talk, MCC Conference - Modelling of Advanced Functional Materials
Using Terascale Computing, London, March 2012
[5] Molecular dynamics simulations of high-energy radiation damage in nuclear and fusion
applications
E. Zarkadoula, talk, MRS Spring Meeting, San Francisco, CA, April 2012
[6] Radiation Damage Modelling: Safe Encapsulation of Nuclear Waste and Fusion Applications
E. Zarkadoula, poster, SEPnet Grand Challenges Conference, Southampton, September 2012
[7] Radiation Damage Modelling: Safe Encapsulation of Nuclear Waste and Fusion Applications
E. Zarkadoula, poster, MSSC2012 - Ab initio Modelling in Solid State Chemistry, London, UK,
September 2012
[8] Radiation Damage Modelling: Safe Encapsulation of Nuclear Waste and Fusion Applications
E. Zarkadoula, talk, Research Frontiers in Radioactive Waste Management, University of Sheffield,
UK, October 2012
Aron Walsh’s Group
[1] Point defects in indium oxide by embedding techniques
A. Walsh, talk, Integrated Computational Materials Science Symposium Series, Yonsei University,
Korea, December 2010
From Scott Woodley’s Group (see also Consortium Based presentations listed above)
[1] Order emerging from the chaos within the nano-universe
S.M. Woodley, invited talk, CCP5 annual meeting, Bath (England), 12-14 September 2011
[2] Predicting the structures of ternary oxide nano-clusters (stardust)
S.M. Woodley, invited talk, Challenges in modelling the reaction chemistry of interstellar dust –
workshop, Lorentz Center, Leiden (Netherlands), 19-23 September 2011
[3] Unearthing structures and properties gained from the adventures on the nanocluster landscapes
S.M. Woodley, invited talk, a celebration with Richard Catlow, UCL (England), 22 June 2012
[4] Structure prediction and solid solutions with evolutionary algorithms
S.M. Woodley, invited talk, DFT and beyond with numeric atom-centered orbitals (FHI-AIMS
conference), Berlin (Germany), 28-31 August 2012
[5] Structure Prediction of Binary Oxide Nanoclusters using our in-house code, KLMC
M. Farrow, poster, DFT and beyond with numeric atom-centered orbitals (FHI-AIMS conference),
Berlin (Germany), 28-31 August 2012
[6] Predicting structures and properties of nanoclusters
S.M. Woodley, invited talk, Modelling realistic inorganic nanostructures: bridging the gap between
th th
theory and experiment, Zaragoza, Spain, 5 -7 September 2012
[7] Structure prediction on the DFT energy landscape of 1-1 binary inorganic nano-clusters
M. Farrow, talk, Modelling realistic inorganic nanostructures: bridging the gap between theory and
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experiment, Zaragoza, Spain, 5 -7 September 2012
[8] Atomic Structure Prediction of Ternary Oxide Nano-Clusters
D. Deacon-Smith, poster, Modelling realistic inorganic nanostructures: bridging the gap between
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theory and experiment, Zaragoza, Spain, 5 -7 September 2012
David Willock’s Group
[1] Computer simulation in catalysis
D.J.Willock, talk, Catalysis Fundamentals and Practice Summer School, Liverpool University. July
2009
[2] Atomistic Scale simulation of solids and surfaces
D.J.Willock, departmental seminar, Cardiff School of Engineering. November 2009
[3] Periodic DFT applied to supported catalyst nanoparticles
D.J.Willock, Invited talk, Chem. 06: “Contemporary Chemistry and the Environment”, Cairo University,
Egypt, March 2010
[4] Computer simulation in catalysis
D.J.Willock, departmental seminar, Department of Materials, Sheffield University, April 2010
[5] Oxidation of glycerol over supported metal catalysts
Christopher Lee, CCP5 Summer School, Queen’s University Belfast, July 2010
[6] The surfaces of heterogeneous oxidation catalysts
D.J.Willock, departmental seminar, Department of Chemistry, UCL Chemistry, October 2010
[7] Computer Simulation of surface reactivity
D.J.Willock, Invited talk, RSC Solid State Group Meeting, UCL, December 2010
[8] DFT modelling of the effect of a PdO(101) surface on H2O2 production
A. Thetford, Poster, Rideal Conference 2011, Cardiff, April 2011
[9] Computational study of microporous material-aided oxidation of alkanes
Filippo Marozzelli, Poster, Spring Conference, School of Chemistry, Cardiff University, May 2011
[10] A periodic DFT study of the activation of O2 by Au nanoparticles on α-Fe2O3
D.J.Willock, talk, Faraday Discussion 152: Gold, Cardiff University, July 2011
[11] Catalysis by metals and oxides
D.J.Willock, Keynote talk, EuropaCat X, International conference on Catalysis, August 2011
[12] Computational study of microporous material-aided oxidation of alkanes
Filippo Marozzelli, Poster, EuropaCat X, International conference on Catalysis, August 2011
[13] Oxidation chemistry at the interface between Au particles and oxide supports
D.J.Willock, talk, CCP5 AGM, Bath, September 2011.
[14] Computational study of microporous material-aided oxidation of alkanes
Filippo Marozzelli, Poster, CCP5 AGM, Bath, September 2011
[15] Metal-support interactions in catalysis: a theoretical investigation
Soon Wen Hoh, poster, CCP5 AGM Bath, September 2011
[16] Metal-support interactions in catalysis: a theoretical investigation
Soon Wen Hoh, poster, MSSC2011 CRYSTAL workshop, Imperial College London, September 2011
[17] Adsorption of water and ethylene glycol over metal oxide surfaces
Christopher Lee, CCP5 AGM, Bath University, September 2011
[18] Computer simulation as an aid in understanding catalytic processes
D.J.Willock, Invited talk, IChemE meeting on Rational Catalyst and Reactor Design, Oxford, October
2011
[19] Metal-support interactions in catalysis: a theoretical investigation
Soon Wen Hoh, poster, Johnson Matthey Academic Conference, March 2012
[20] Computational study of microporous material-aided oxidation of alkanes
Filippo Marozzelli, Poster, HPC Materials Chemistry Consortium Conferences, UCL, March 2012
[21] Adsorption of water and ethylene glycol over metal oxide surfaces
Christopher Lee, MCC Annual Meeting, UCL, March 2012
[22] Partial oxidation of cycloalkenes using Au based catalysts
D.J.Willock, talk, FineCat – Symposium on catalysis for fine chemicals, Palermo, Italy, April 2012
[23] Computational study of microporous material-aided oxidation of alkanes
Filippo Marozzelli, Poster, Cardiff Spring Conference, Cardiff University, April 2012
[24] Adsorption of water and ethylene glycol over metal oxide surfaces
Christopher Lee, poster, Cardiff Spring Conference, Cardiff University, April 2012
[25] Incorporating Monte Carlo simulation into De Novo design
D.J.Willock, talk, Computational Molecular Science 2012, Cirencester, June 2012
[26] Metal-support interactions in catalysis: a theoretical investigation
Soon Wen Hoh, poster, Computational Molecular Science, Cirencester, June 2012
[27] Adsorption of water and ethylene glycol over metal oxide surfaces
Christopher Lee, poster, Computational Molecular Science, Cirencester, June 2012
[28] Computational study of microporous-aided oxidation of alkanes
Filippo Marozzelli, poster, Computational Molecular Science, Cirencester, June 2012
From Martijn Zwijnenburg’s Group
[1] Computational Photochemistry for Clean Energy
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M. Zwijnenburg, talk, TYC@UCL lunchtime seminar, UCL, London, 25 March 2011
[2] Computational Photochemistry for Clean Energy
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M. Zwijnenburg, talk, UCL/IC Joint Research Day, Royal College of Physicians, London, 7 July 2011
[3] Computational Photochemistry for Clean Energy
M. Zwijnenburg, talk, Inorganic and Materials Chemistry Seminar, UCL Chemistry Department,
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London, 20 July 2011
[4] Computational Photochemistry for Clean Energy
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th
M. Zwijnenburg, talk, Recent Appointments in Materials Science 2011 meeting, Bristol, 14 –16
September 2011
[5] A computational perspective on the relationship between structure and optical properties of
polypyrene materials
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rd
M. Zwijnenburg, talk, 244 Annual ACS meeting, Philadelphia, US, 19 -23 August 2012
[6] Modelling excited state processes in realistic inorganic nanoparticles
E. Berardo, talk, CECAM workshop: Modelling realistic inorganic nanostructures: bridging the gap
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between theory and experiment, Zaragoza, Spain, 5 -7 September 2012
[7] Excited state behaviour of inorganic nanoparticles
M. Zwijnenburg, talk, CECAM Conference: Energy from the Sun: Computational Chemists and
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Physicists Take up the Challenge, Cagliari, Italy, 10 -14 September 2012
[8] How well does TD-DFT describe the excited states of TiO2?
E. Berardo, talk, CECAM workshop: Calculation of optical properties of nanostructures from first
principles, Lausanne, 19th-22nd February 2013
[9] How well does TD-DFT describe the excited states of TiO2?
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E. Berardo, talk, Nantes TD-DFT conference, Nantes, 23 -26 April 2013
Modeling the fate of the excited states of realistic TiO2 nano particles
E. Berardo, poster, Second year chemistry graduate poster event, UCL, June 2013
[10] Modeling the fate of the excited states of realistic TiO 2 nanoparticles
E. Berardo, poster, 7th International conference on Theory of Atoms & Molecular clusters,
Birmingham, September 2013
[11] Computational design of TiO2 nanoparticles for photocatalytic applications
E. Berardo, talk, GSK travel award talk, UCL, September 2013
[12] Triazine-based polymers: structural and electronic theoretical study
C. Butchosa, poster, 11th International Conference on Materials Chemistry, Warwick, July 2013
[13] Nitrogen containing polymers: structural effects on photochemical properties
C. Butchosa, talk, 26th International Conference on Photochemistry, Leuven, July 2013
[14] Shedding light on structure-property relationships for conjugated microporous polymers
C. Butchosa, poster, 21st International Conference on the Chemistry of the Organic Solid State,
Oxford, August 2013
[15] Modeling the fate of the excited states in MgO nano particles
M. Wobbe, talk, 7th International conference on Theory of Atoms & Molecular clusters, Birmingham,
September 2013
[16] Shedding light on the microscopic structure of conjugated microporous polymers and related
polymeric solid
M. Zwijnenburg, talk, 11th International Conference on Materials Chemistry, Warwick, July 2013.
[17] Localisation cascades in inorganic nano particles; excited state relaxation beyond the FranckCondon region
M. Zwijnenburg, talk, 7th International conference on Theory of Atoms & Molecular clusters,
Birmingham, September 2013
[18] Exploring the photochemistry and photophysics of complex materials; the case of 'inorganic'
nanoparticles and conjugated polymers
M. Zwijnenburg, talk, CCP9 Widening Participation Workshop, 'Electronic excitations and dynamics in
macromolecules and extended systems, Abingdon, September 2013
[19] Optical properties of complex materials; using TD-DFT to study inorganic nanoparticles and
conjugated polymers
M. Zwijnenburg, talk, Queen's University Belfast Atomic Simulation Centre seminar, Queen's
University Belfast, 17th of September 2013