D. Sayle

发表

Morphology and Crystal Planes Effects on Supercapacitance of CeO2 Nanostructures: Electrochemical and Molecular Dynamics Studies

S. Seal, Aadithya Jeyaranjan, T. Sakthivel, 2018, Particle & Particle Systems Characterization.

Behavior of nanoceria in biologically-relevant environments

Amit Kumar, P. Munusamy, Soumen Das, 2014 .

Simulating the structures of crystals and their surfaces

A. Rohl, C. Catlow, D. Sayle, 1996 .

Self Assembled Nanostructures using Ice Moulds

D. R. Baer, Dean C. Sayle, S. Seal, 2007 .

Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria

S. C. Parker, M. Nolan, S. Parker, 2005 .

Active site configurations within the NO decomposition catalyst,Cu-ZSM-5; the role of framework aluminium

J. Gale, C. Catlow, P. Nortier, 1997 .

Computer modelling of V2O5: surface structures, crystal morphology and ethene sorption

A. Rohl, C. Catlow, J. Harding, 1996 .

Accommodation of the misfit strain energy in the BaO(100)/MgO(100) heteroepitaxial ceramic interface using computer simulation techniques

S. C. Parker, S. Parker, J. Harding, 1994 .

Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximizing Their Activity

S. C. Parker, S. Seal, S. Parker, 2019, ACS Applied Bio Materials.

Computer-Aided Design of Nanoceria as an Enzyme Mimetic Agent: A Structural Prediction to Maximise its Activity

S. C. Parker, Adam R. Symington, S. Parker, 2022 .

Engineered defects in cerium oxides: tuning chemical reactivity for biomedical, environmental, & energy applications.

Craig J. Neal, S. Seal, Aadithya Jeyaranjan, 2020, Nanoscale.

Computer simulation study of the defect chemistry of rutile TiO2

C. Catlow, P. Nortier, D. Sayle, 1995 .

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

S. C. Parker, Adam R. Symington, S. Parker, 2019, The Journal of Physical Chemistry C.

Amorphization and recrystallization study of lithium insertion into manganese dioxide.

P. Ngoepe, D. Sayle, T. Sayle, 2011, Physical chemistry chemical physics : PCCP.

Atomistic models for CeO(2)(111), (110), and (100) nanoparticles, supported on yttrium-stabilized zirconia.

G. Watson, D. Sayle, S. Măicăneanu, 2002, Journal of the American Chemical Society.

Electron beam induced surface morphology changes of CeO2 nanocrystals: An in-situ aberration corrected TEM study

S. Seal, A. Karakoti, I. Ross, 2012, 2012 12th IEEE International Conference on Nanotechnology (IEEE-NANO).

Cationic surface reconstructions on cerium oxide nanocrystals: an aberration-corrected HRTEM study.

S. C. Parker, Amit Kumar, S. Seal, 2012, ACS nano.

Engineering of nanoscale defect patterns in CeO2 nanorods via ex situ and in situ annealing.

S. Seal, U. Bhatta, G. Möbus, 2015, Nanoscale.

Elastic deformation in ceria nanorods via a fluorite-to-rutile phase transition.

D. Sayle, T. Sayle, 2010, ACS nano.

Computer aided design of nano-structured materials with tailored ionic conductivities.

S. Parker, G. Watson, D. Sayle, 2005, Physical chemistry chemical physics : PCCP.

Simulated amorphisation and recrystallisation:nanocrystallites within meso-scale supported oxides

G. Watson, D. Sayle, 2000 .

Is Geometric Frustration-Induced Disorder a Recipe for High Ionic Conductivity?

P. Heitjans, G. Cibin, A. Chadwick, 2017, Journal of the American Chemical Society.

Visualizing the enhanced chemical reactivity of mesoporous ceria; simulating templated crystallization in silica scaffolds at the atomic level.

D. Sayle, T. Sayle, 2014, Journal of the American Chemical Society.

Mechanical properties of ceria nanorods and nanochains; the effect of dislocations, grain-boundaries and oriented attachment.

S. C. Parker, Amit Kumar, B. Inkson, 2011, Nanoscale.

Shape of CeO2 nanoparticles using simulated amorphisation and recrystallisation.

S. C. Parker, S. Parker, D. Sayle, 2004, Chemical communications.

Simulated synthesis and structure of LixTiO2 nanosheets as anode material for lithium ion batteries

P. Ngoepe, D. Sayle, M. Matshaba, 2020 .

Void space and secondary oriented attachment mechanisms in cerium oxide nanorods

G. Möbus, T. Sakthivel, M. Molinari, 2022, Journal of Nanoparticle Research.

Ethylbenzene dehydrogenation on Fe2O3-Cr2O3-K2CO3 catalysts promoted with transitional metal oxides

R. Crăciun, M. Stanca, M. Olea, 2005 .

Exploring the properties and applications of nanoceria: is there still plenty of room at the bottom?

F. Klaessig, A. Kulkarni, A. Cormack, 2014 .

Formation and Elimination of Anti-site Defects during Crystallization in Perovskite Ba1–xSrxLiF3

C. V. Chandran, P. Heitjans, D. Sayle, 2018 .

Controlling the {111}/{110} Surface Ratio of Cuboidal Ceria Nanoparticles.

A. Demourgues, J. Majimel, J. Flitcroft, 2019, ACS applied materials & interfaces.

Morphology and Surface Analysis of Pure and Doped Cuboidal Ceria Nanoparticles

S. C. Parker, S. Seal, I. Ross, 2013 .

Sorption of ethene and ethane on the V2O5(001)/TiO2(001) anatase interface

C. Catlow, P. Nortier, D. Sayle, 1996 .

Computer modeling of the V2O5/TiO2 Interface

C. Catlow, P. Nortier, D. Sayle, 1996 .

In-situ observation of radiation physics and chemistry of nanostructured cerium oxide in water

B. Inkson, S. Seal, G. Möbus, 2018, Materials Research Express.

Oxidising CO to CO2 using ceria nanoparticles.

S. C. Parker, S. Parker, D. Sayle, 2005, Physical chemistry chemical physics : PCCP.

Oxygen transport in unreduced, reduced and Rh(III)-doped CeO2 nanocrystals.

S. C. Parker, S. Parker, D. Sayle, 2007, Faraday discussions.

Protecting Ceria Nanocatalysts-The Role of Sacrificial Barriers.

M. Molinari, D. Sayle, A. Corrias, 2018, ACS applied materials & interfaces.

The influence of a material microstructure on the behaviour of dopants

D. Sayle, T. Sayle, J. Doig, 2004 .

Metal oxide encapsulated nanoparticles

S. C. Parker, S. Parker, G. Watson, 2003 .

Modelling oxide thin films

C. Catlow, B. Slater, G. Watson, 2002 .

Synthesis of a BaO thin film supported on MgO(001) using a shell-model amorphisation and recrystallisation strategy

G. Watson, D. Sayle, S. Măicăneanu, 2002 .

Structural exploration of thin-film oxide interfaces via ‘simulated amorphisation and recrystallisation’

G. Watson, D. Sayle, 2001 .

Evolution and atomistic structure of dislocations defects and clusters within CeO2 supported on ZrO2

G. Watson, D. Sayle, S. Măicăneanu, 2001 .

Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces

S. C. Parker, C. Catlow, S. Parker, 2000 .

The predicted 3-D atomistic structure of an interfacial screw–edge dislocation

D. Sayle, 1999 .

Exercising control over the influence of the lattice misfit on the structure of oxide–oxide thin film interfaces

C. Catlow, B. Slater, D. Sayle, 1999 .

Computer simulation of thin film heteroepitaxial ceramic interfaces using a near-coincidence-site lattice theory

S. C. Parker, C. Catlow, S. Parker, 1993 .

Void space and secondary oriented attachment mechanisms in cerium oxide nanorods

G. Möbus, T. Sakthivel, M. Molinari, 2022, Journal of Nanoparticle Research.

Dynamics of Polar Surfaces on Ceria Nanoparticles Observed In Situ with Single‐Atom Resolution

U. Bhatta, G. Möbus, Z. Saghi, 2011 .

X-Ray Absorption Spectroscopy and Computer Modelling Study of Nanocrystalline Binary Alkaline Earth Fluorides

P. Heitjans, A. Chadwick, S. Ramos, 2015 .

A refined model for the active site within the NO decomposition catalyst, Cu-ZSM-5

P. Nortier, D. Sayle, C. Richard, 1998 .

Computer Modeling of the Active-Site Configurations within the NO Decomposition Catalyst Cu-ZSM-5

J. Gale, C. Catlow, P. Nortier, 1997 .

Simulation study of copper(I) and copper(II) species in ZSM-5 zeolite

C. Catlow, P. Nortier, D. Sayle, 1995 .

Computer Simulation of Catalytic Systems

C. Catlow, R. Bell, G. Sastre, 1997 .

Modelling of structure, sorption, synthesis and reactivity in catalytic systems 1 Communication pres

C. Catlow, R. Bell, G. Sastre, 1997 .

Converting Ceria Polyhedral Nanoparticles into Single-Crystal Nanospheres

Zhong Lin Wang, Xudong Wang, Yong Ding, 2006, Science.

Computer Simulation of Structural, Defect and Surface Properties of Solids

C. Catlow, D. Sayle, M. Nygren, 1997 .

Computer Simulation of Surface Segregation

S. C. Parker, S. Parker, J. Titiloye, 1992 .

The induction of angiogenesis by cerium oxide nanoparticles through the modulation of oxygen in intracellular environments.

Amit Kumar, Soumen Das, Shashank Saraf, 2012, Biomaterials.

Tomographic Study of Mesopore Formation in Ceria Nanorods

S. Seal, G. Möbus, T. Sakthivel, 2021, The journal of physical chemistry. C, Nanomaterials and interfaces.

Morphological Phase Diagram of Biocatalytically Active Ceria Nanostructures as a Function of Processing Variables and Their Properties.

Amit Kumar, Soumen Das, S. Seal, 2013, ChemPlusChem.

Structure–Activity Map of Ceria Nanoparticles, Nanocubes, and Mesoporous Architectures

Soumen Das, S. Seal, T. Sakthivel, 2016 .

A Study of Thin Film YBa2Cu3O6.5/MgO Interfaces Using a Near Coincidence Site Lattice Theory with Atomistic Simulation

S. C. Parker, S. Parker, J. Harding, 1994 .

Strain reduction in supported materials; the formation of cracks and dislocations

D. Sayle, 1999 .

Structure, epitaxial growth and nucleation of CaO/SrO interfaces using energy minimisation, molecular dynamics and computer graphics

D. Sayle, 1998 .

Toward the Nanoscale

P. Ngoepe, D. Sayle, R. R. Maphanga, 2013 .

Calculated defect formation energies as a function of distance from the BaO/MgO interface compared with image theory predictions

S. C. Parker, S. Parker, J. Harding, 1994 .

Reduced graphene oxide conjugated Cu2O nanowire mesocrystals for high-performance NO2 gas sensor.

Malini Olivo, Hui Ru Tan, Jun Wei, 2012, Journal of the American Chemical Society.

Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria

S. C. Parker, M. Islam, M. Molinari, 2012 .

Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation

P. Ngoepe, D. Sayle, T. Sayle, 2010 .

Cellular interaction and toxicity depend on physicochemical properties and surface modification of redox-active nanomaterials.

Amit Kumar, Soumen Das, Sudipta Seal, 2013, ACS nano.

Atomistic modeling of multilayered ceria nanotubes.

S. C. Parker, Paul Martin, G. Watson, 2007, Nano letters (Print).

Strain and Architecture-Tuned Reactivity in Ceria Nanostructures; Enhanced Catalytic Oxidation of CO to CO2

S. C. Parker, S. Seal, U. Bhatta, 2012 .

Self-assembly of cerium oxide nanostructures in ice molds.

S. Seal, S. Kuchibhatla, A. Karakoti, 2008, Small.

Tuning Antisite Defect Density in Perovskite-BaLiF3 via Cycling between Ball Milling and Heating.

P. Heitjans, G. Cibin, A. Chadwick, 2018, The journal of physical chemistry letters.

An introduction to molecular heterogeneous catalysis

Robert G. Bell, Dewi W. Lewis, C. R. A. Catlow, 1997 .

Mapping nanostructure: a systematic enumeration of nanomaterials by assembling nanobuilding blocks at crystallographic positions.

Sudipta Seal, Xiaojing Xu, D. W. Price, 2008, ACS nano.

Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximising Their Activity.

S. C. Parker, S. Seal, T. Sakthivel, 2018 .

Predicting the electrochemical properties of MnO2 nanomaterials used in rechargeable li batteries: simulating nanostructure at the atomistic level.

P. Ngoepe, Dean C Sayle, Thi X T Sayle, 2009, Journal of the American Chemical Society.

The stability of defects in the ceramic interfaces, MgO/MgO and CeO2/Al2O3

S. C. Parker, C. Catlow, J. Harding, 1995 .

Atomistic Models and Molecular Dynamics

D. Sayle, T. Sayle, 2006 .

Evolutionary techniques in atomistic simulation: thin films and nanoparticles

Roy L. Johnston, Dean C. Sayle, R. Johnston, 2003 .

Tuning the Properties of Nanoceria by Applying Force: Stress-Induced Ostwald Ripening

D. Sayle, A. Corrias, Francesco Caddeo, 2016 .

Origin of electrochemical activity in nano-Li2MnO3; stabilization via a 'point defect scaffold'.

P. Ngoepe, D. Sayle, T. Sayle, 2015, Nanoscale.

Nanopolycrystalline materials; a general atomistic model for simulation.

D. W. Price, D. Sayle, T. Sayle, 2010, Physical chemistry chemical physics : PCCP.

Computer Modelling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models

S. C. Parker, G. Watson, D. Sayle, 2006 .

Liquid crystal seed nucleates liquid-solid phase change in ceria nanoparticles.

D. Sayle, T. Sayle, Lewis W. L. Sayle, 2015, Physical chemistry chemical physics : PCCP.

Structural Characterisation and Mechanical Properties of Nanosized Spinel LiMn2O4 Cathode Investigated using Atomistic Simulation

P. Ngoepe, D. Sayle, R. Ledwaba, 2021, Materials Research Bulletin.

Atomistic Simulation and Characterization of Spinel Li1+xMn2O4 (0 ≤ x ≤ 1) Nanoparticles

P. Ngoepe, D. Sayle, R. Ledwaba, 2020 .

‘Breathing-crystals’ the origin of electrochemical activity of mesoporous Li–MnO2

P. Ngoepe, D. Sayle, T. Sayle, 2016 .

Mechanical properties of mesoporous ceria nanoarchitectures.

S. C. Parker, B. Inkson, S. Seal, 2014, Physical chemistry chemical physics : PCCP.

Simulating mechanical deformation in nanomaterials with application for energy storage in nanoporous architectures.

P. Ngoepe, D. Sayle, T. Sayle, 2009, ACS nano.

Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology

S. Seal, U. Bhatta, G. Möbus, 2023, SSRN Electronic Journal.

Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles.

S. C. Parker, Soumen Das, S. Seal, 2013, Nanoscale.

Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials

S. C. Parker, Paul Martin, G. Watson, 2006 .

Symmetry-Driven Spontaneous Self-Assembly of Nanoscale Ceria Building Blocks to Fractal Superoctahedra

S. Seal, S. Kuchibhatla, A. Karakoti, 2009 .

Ionic conductivity in nano-scale CeO2/YSZ heterolayers

S. C. Parker, D. Sayle, T. Sayle, 2006 .

Evolving microstructure in MnO 2 using amorphisation and recrystallisation

C. Catlow, P. Ngoepe, D. Sayle, 2006 .

Kent Academic

G. Cibin, D. Sayle, A. Düvel, 2022 .

Predicting Atom-Level Models of Layered-Spinel Heterostructured Li-Mn-O Nanoparticles

P. Ngoepe, D. Sayle, R. Ledwaba, 2020 .

Structure of Surface Entrance Sites for Li Intercalation into TiO2 Nanoparticles, Nanosheets, and Mesoporous Architectures with Application for Li-Ion Batteries

P. Ngoepe, D. Sayle, T. Sayle, 2016 .

Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximizing Their Activity.

S. C. Parker, Adam R. Symington, S. Seal, 2019, ACS applied bio materials.

Reduced graphene oxide conjugated Cu2O nanowire mesocrystals for high-performance NO2 gas sensor.

M. Olivo, H. Tan, C. Sow, 2012, Journal of the American Chemical Society.

The induction of angiogenesis by cerium oxide nanoparticles through the modulation of oxygen in intracellular environments.

Amit Kumar, Soumen Das, S. Seal, 2012, Biomaterials.

Generating MnO2 nanoparticles using simulated amorphization and recrystallization.

C. Catlow, P. Ngoepe, D. Sayle, 2005, Journal of the American Chemical Society.

Synthesis, structure and ionic conductivity in nanopolycrystalline BaF2/CaF2 heterolayers.

S. C. Parker, G. Watson, D. Sayle, 2003, Chemical communications.

An Introduction to Molecular Heterogeneous Catalysis

D. Sayle, P. Sinclair, Julian D. Gale, 1998 .

Tuning the Properties of Nanoceria by Applying Force: Stress-Induced Ostwald Ripening

D. Sayle, A. Corrias, Francesco Caddeo, 2016 .

"Simulating synthesis": ceria nanosphere self-assembly into nanorods and framework architectures.

Zhong Lin Wang, Yong Ding, D. Sayle, 2007, Journal of the American Chemical Society.

Atomic motion on various surfaces of ceria nanoparticles in comparison

S. Seal, A. Karakoti, I. Ross, 2012 .