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List of works by Richard Catlow

A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N

scientific article published on 24 May 2017

A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface

scientific article published on 29 January 2020

A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

scientific article published on 28 February 2017

A computational investigation of the different intermediates during organoalkoxysilane hydrolysis

scientific article published on 01 December 2006

A computational study of the high voltage LixCoyMn4-yO8 cathode material

article

A density functional theory study of arsenic immobilization by the Al(III)-modified zeolite clinoptilolite

scientific article published on 7 April 2016

A multi-technique approach for probing the evolution of structural properties during crystallization of organic materials from solution

scientific article published in January 2007

A multilateral mechanistic study into asymmetric transfer hydrogenation in water

scientific article published in January 2008

A structural basis for ionic diffusion in oxide glasses

A theoretical study of lithium intercalation into V6O13—a combined classical, quantum mechanical approach

article published in 2001

Ab initio investigation of O adsorption on Ca-doped LaMnO cathodes in solid oxide fuel cells

Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells

scientific article published in 2018

Ab initio potentials for the calculation of the dynamical and elastic properties of ?-quartz

Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons

scientific article published on 31 July 2012

Adsorption of As(OH)3on the (001) Surface of FeS2Pyrite:  A Quantum-mechanical DFT Study

Adsorption of Water on Yttria-Stabilized Zirconia

Adsorption of formate species on Cu( h , k , l ) low index surfaces

Adsorption of organosilanes at a Zn-terminated ZnO (0001) surface: molecular dynamics study

scientific article published on 01 September 2006

Advances in Sustainable Catalysis: A Computational Perspective

Advances in computational studies of energy materials

scientific article published on July 2010

Advances in theory and their application within the field of zeolite chemistry

scientific article published on 15 May 2015

Aluminum Distribution in Low Si/Al Zeolites: Dehydrated Na−Clinoptilolite

Ammonia mobility in chabazite: insight into the diffusion component of the NH3-SCR process

scientific article published on 01 June 2016

An EXAFS study of dopant substitution in LiNbO3and LiTaO3

article

An ab initio Hartree–Fock study of α-MoO3

An ab initio study of methanol adsorption in zeolites

article

An assessment of hydrocarbon species in the methanol-to-hydrocarbon reaction over a ZSM-5 catalyst.

scientific article

An embedded cluster study of the formation of water on interstellar dust grains

scientific article published on 23 April 2009

An exafs study of short-range order in non-stoichiometric ULaO systems

An experimental and computational IR and hybrid DFT-D3 study of the conformations of l-lactic and acrylic acid: new insight into the dehydration mechanism of lactic acid to acrylic acid

scientific article published on 02 October 2019

Anab InitioHartree−Fock Study of the Cubic and Tetragonal Phases of Bulk Tungsten Trioxide

scholarly article by Furio Corà et al published January 1996 in Journal of the American Chemical Society

Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions

scientific article published on 10 August 2016

Application of new nanoparticle structures as catalysts: general discussion

scientific article published on 01 September 2018

Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals

Are glycine cyclic dimers stable in aqueous solution?

Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding

article

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

Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds

Band alignment of rutile and anatase TiO2 ⬇️

scientific article published on July 7, 2013

Band gap reduction in InNxSb1-x alloys: Optical absorption, k · P modeling, and density functional theory

Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions

scientific article

Bubbles and microporous frameworks of silicon carbide

scientific article published on 27 March 2009

Buckeridgeet al.Reply:

scientific article published in Physical Review Letters

Bulk and Surface Simulation Studies of La1-xCaxMnO3

Bulk and surface properties of metal carbides: implications for catalysis

scientific article published in March 2018

Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides

scholarly article in Physical Review B, vol. 90 no. 15, October 2014

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study.

scientific article published on 18 July 2017

Calculated cell discharge curve for lithium batteries with a V2O5 cathode

article by J. Spencer Braithwaite et al published 2000 in Journal of Materials Chemistry

Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction

Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study

scientific article published on 14 May 2019

Catalysis making the world a better place: satellite meeting.

scientific article published in February 2016

Catalytic reaction mechanism of Mn-doped nanoporous aluminophosphates for the aerobic oxidation of hydrocarbons.

scientific article published on December 2010

Cation distribution and magnetic ordering in FeSbO4

Challenges in the structural science of materials

scientific article published on 27 June 2016

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

scientific article published in 2011

Clustering of glycine molecules in aqueous solution studied by molecular dynamics simulation

scientific article published on 27 May 2008

Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study

scientific article published on 01 May 2018

Complementary mechanistic properties of Fe- and Mn-doped aluminophosphates in the catalytic aerobic oxidation of hydrocarbons.

scientific article

Compressive Straining of Bilayer Phosphorene Leads to Extraordinary Electron Mobility at a New Conduction Band Edge

article

Computational Evidence of Bubble ZnS Clusters

article

Computational Grids for Mid-Sized Collaborative Projects: The eMinerals Experience

Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5

scientific article published on 01 January 2019

Computational and EXAFS Study of the Nature of the Ti(IV) Active Sites in Mesoporous Titanosilicate Catalysts

Computational and materials structural science

scientific article published on 28 June 2019

Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts.

scientific article

Computational modelling as a tool in structural science

scientific article published on 29 August 2020

Computational studies of the structural and transport properties of the cellulose–water–amine oxide system

Computational study of a chiral supramolecular arrangement of organic structure directing molecules for the AFI structure

scientific article published on 10 November 2005

Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts

scientific article published on 5 March 2008

Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4nm

Computational study of the structure-directing effect of benzylpyrrolidine and its fluorinated derivatives in the synthesis of the aluminophosphate ALPO-5.

scientific article published in September 2004

Computer modelling of solid-state inorganic materials

scientific article published in Nature

Computer modelling of the defect structure of non-stoichiometric binary transition metal oxides

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

Computer-Simulation Study of the Orthorhombic−Hexagonal Phase Change in Lanthanide Manganates (LnMnO3)

Construction of nano- and microporous frameworks from octahedral bubble clusters.

scientific article

Control of catalytic nanoparticle synthesis: general discussion

scientific article published on 01 September 2018

Control of the band-gap states of metal oxides by the application of epitaxial strain: The case of indium oxide

scholarly article in Physical Review B, vol. 83 no. 16, April 2011

Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti-Site Defects

scientific article published on 19 March 2012

Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design.

scientific article published on 26 October 2016

Correction: Evidence for a surface gold hydride on a nanostructured gold catalyst.

scientific article published on 20 January 2016

Crystal electron binding energy and surface work function control of tin dioxide

scholarly article in Physical Review B, vol. 89 no. 11, March 2014

Crystal structure prediction from first principles.

scientific article

Crystallography, materials and computation

scientific article published on 24 June 2014

DFT-D3 study of H2 and N2 chemisorption over cobalt promoted Ta3N5-(100), (010) and (001) surfaces

scientific article published on 25 April 2017

De novo design of structure-directing agents for the synthesis of microporous solids

scientific article published in Nature

Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

article by J. Buckeridge et al published 25 May 2018 in Physical Review Materials

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Designer Titania-Supported Au–Pd Nanoparticles for Efficient Photocatalytic Hydrogen Production

scientific article published on 18 March 2014

Designing a Solid Catalyst for the Selective Low-Temperature Oxidation of Cyclohexane to Cyclohexanone

Designing new catalysts: synthesis of new active structures: general discussion

scientific article

Detection of key transient Cu intermediates in SSZ-13 during NH3-SCR deNO x by modulation excitation IR spectroscopy

scientific article published on 18 November 2019

Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals ⬇️

scientific article published in Physical Review Letters

Determining the structure of active sites, transition states and intermediates in heterogeneously catalysed reactions

scientific article published on 01 December 2002

Development of a New Interatomic Potential for the Modeling of Ligand Field Effects

article

Developments in the structural science of materials

scientific article published on 25 April 2017

Diffusion of Benzene and Propylene in MCM-22 Zeolite. A Molecular Dynamics Study

article

Diffusion of Linear and Branched C7 Paraffins in ITQ-1 Zeolite. A Molecular Dynamics Study

Direct observations of the dopant environment in fluorites using EXAFS

scientific article published in Nature

Distribution of Cations in FeSbO4: A Computer Modeling Study

Donor and acceptor characteristics of native point defects in GaN

Double bubbles: a new structural motif for enhanced electron–hole separation in solids

scientific article published on 27 June 2014

Dynamical response and instability in ceria under lattice expansion

scholarly article in Physical Review B, vol. 87 no. 21, June 2013

EXAFS Study of Yttria-Stabilized Zirconia

EXAFS and molecular modelling studies of Rb1?xBixF1+2x

Editorial

Effects of crystal size on methanol to hydrocarbon conversion over single crystals of ZSM-5 studied by synchrotron infrared microspectroscopy

scientific article published on 16 March 2020

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

scientific article

Electron and hole stability in GaN and ZnO

scientific article published on 03 August 2011

Electronic excitation energies of ZniSinanoparticles

scientific article published on 28 July 2006

Electronic state and three-dimensional structure of Mn(III) active sites in manganese-containing aluminophosphate molecular sieve catalysts for the oxyfunctionalisation of alkanes

scientific article published on 01 April 2002

Electronic structure and magnetic coupling inFeSbO4: A DFT study using hybrid functionals andGGA+Umethods

scholarly article in Physical Review B, vol. 73 no. 3, January 2006

Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite

scientific article published on 01 November 2005

Elementary Steps and Mechanisms: Sections 5.3– 5.5

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework ⬇️

scientific article published in July 2014

Energy materials for a low carbon future

scientific article published on 08 July 2019

Energy materials to combat climate change

scientific article

Evidence for a surface gold hydride on a nanostructured gold catalyst.

scientific article published on 4 November 2015

Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3(001) surface

scientific article published on 01 September 2002

Exafs studies of disorder in CdF2-PbF2 systems

Experimental and computational studies of ZnS nanostructures

Exploration of multiple energy landscapes for zirconia nanoclusters

scientific article published on 8 July 2010

Fine structures of zeolite-Linde-L (LTL): surface structures, growth unit and defects

scientific article published on 01 October 2004

Following the formation of nanometer-sized clusters by time-resolved SAXS and EXAFS techniques

scientific article

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

article

Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide

scholarly article in Physical Review B, vol. 83 no. 22, June 2011

From CO2 to Methanol by Hybrid QM/MM Embedding

scientific article published on 3 December 2001

From CO2 to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=qu

scientific article published on 3 December 2001

General discussion

Generating MnO2 nanoparticles using simulated amorphization and recrystallization

scientific article published on 01 September 2005

H-Bond interactions between silicates and water during zeolite pre-nucleation

scientific article published on 25 September 2008

Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors

High performance computing in the chemistry of materials

scientific article published on 10 September 2014

Hole localization in [AlO4]0 defects in silica materials

scientific article published on 01 April 2005

Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials

article

Hydrogen adsorption on transition metal carbides: a DFT study

scientific article published in 2019

Hydrogenation of CO on a silica surface: an embedded cluster approach

scientific article published on 01 April 2008

Identification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol Catalyst

article

Identification of single-site gold catalysis in acetylene hydrochlorination.

scientific article

Impact of Nanoparticle-Support Interactions in Co3O4/Al2O3 Catalysts for the Preferential Oxidation of Carbon Monoxide

scientific article published on 28 June 2019

Influence of the Intermolecular Interactions on the Mobility of Heptane in the Supercages of MCM-22 Zeolite. A Molecular Dynamics Study

article

Interlayer cation exchange stabilizes polar perovskite surfaces

scientific article

Introducing k-point parallelism into VASP

Investigating the Effect of NO on the Capture of CO2 Using Superbase Ionic Liquids for Flue Gas Applications

Iridicycle-Catalysed Imine Reduction: An Experimental and Computational Study of the Mechanism

scientific article published on 25 September 2015

Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations

scientific article published on February 2006

LDF pseudopotential calculations of the ?-quartz structure and hydrogarnet defect

Lewis acidity in transition-metal-doped microporous aluminophosphates

scientific article published on 01 December 2002

Limits to Doping of Wide Band Gap Semiconductors

Lithium and oxygen adsorption at the β-MnO2 (110) surface

Magnetic properties of Fe2GeMo3N; an experimental and computational study

Marshall Stoneham (1940–2011) ⬇️

scientific article published on March 17, 2011

Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces

scientific article published on 13 May 2020

Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations

scientific article published on 12 July 2020

Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study

scientific article published on 01 June 2016

Methanol loading dependent methoxylation in zeolite H-ZSM-5

scientific article published on 17 June 2020

Microscopic origin of the optical processes in blue sapphire

scientific article published in June 2013

Microscopic origins of electron and hole stability in ZnO ⬇️

scientific article published on February 15, 2011

Modelling and Predicting Crystal Structures

journal article; published in 2015

Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts.

scientific article published on 3 May 2016

Modelling nano-clusters and nucleation.

scientific article published on 15 December 2009

Modelling nucleation and nano-particle structures

Modelling of structure and reactivity in zeolites

Modelling the bulk properties of ambient pressure polymorphs of zirconia

scientific article published on 01 March 2020

Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces.

scientific article published in October 2016

Molecular Dynamics of C7 Hydrocarbon Diffusion in ITQ-2. The Benefit of Zeolite Structures Containing Accessible Pockets

Molecular dynamics simulations of longer n-alkanes in silicalite: a comparison of framework and hydrocarbon models

scientific article

Molecular dynamics simulations of longer n-alkanes in silicalite: state-of-the-art models achieving close agreement with experiment

scientific article published on 05 December 2014

Molecular dynamics study of tridymite.

scientific article published on 17 April 2018

Morphological Features and Band Bending at Nonpolar Surfaces of ZnO

N incorporation and associated localized vibrational modes in GaSb

scholarly article in Physical Review B, vol. 89 no. 1, January 2014

Neutron scattering in catalysis and energy materials

scientific article

Neutron spectroscopy as a tool in catalytic science.

scientific article published on 31 October 2017

New insights into the enantioselectivity in the hydrogenation of prochiral ketones

scientific article published on 01 June 2007

New insights into the structure of supported bimetallic nanocluster catalysts prepared from carbonylated precursors: a combined density functional theory and EXAFS study

New science from high-performance computing: an introduction

scientific article

Novel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO Catalysts

article

Octane isomer dynamics in H-ZSM-5 as a function of Si/Al ratio: a quasi-elastic neutron scattering study

scientific article published on 06 July 2020

Oligomerization and cyclization processes in the nucleation of microporous silicas

scientific article published on 01 May 2005

On the problem of cluster structure diversity and the value of data mining

scientific article

One-dimensional embedded cluster approach to modeling CdS nanowires.

scientific article published in September 2013

Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment

scientific article published on 02 January 2019

Oxidation states and ionicity

Oxidative methane activation over yttrium stabilised zirconia

scientific article published on 27 February 2015

Oxygen interstitial structures in close-packed metal oxides

Oxygen ion migration in orthorhombic LaMnO3−δ

article

Pd local structure and size correlations to the activity of Pd/TiO2 for photocatalytic reforming of methanol

scientific article published on 01 July 2019

Periodic ab initio determination of interatomic potentials for alumina

article

Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors

scientific article published on 13 May 2016

Photostimulated Reduction Processes in a Titania Hybrid Metal-Organic Framework

article

Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide

article published in 2009

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

Potential energy landscapes for anion Frenkel-pair formation in ceria and india

Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy

scientific article published on 22 June 2016

Prediction of inorganic crystal framework structures

Prediction on the existence and chemical stability of cuprous fluoride

Preparation of Solid Catalysts: Sections 2.2.2– 2.3.3

Probing the Nature of Acetylene Bound to the Active Site of a NiNa−Zeolite Y Catalyst by in situ Neutron Scattering

article by John F. C. Turner et al published August 2000 in Journal of Physical Chemistry

Probing the Role of a Non-Thermal Plasma (NTP) in the Hybrid NTP Catalytic Oxidation of Methane

scientific article published on 17 June 2017

Probing the dynamics and structure of confined benzene in MCM-41 based catalysts

scientific article published on 11 May 2020

Properties of small TiO2, ZrO2and HfO2nanoparticles

QM/MM modelling of the TS-1 catalyst using HPCx

article

Quantum-chemical studies of alkene chemisorption in chabazite: A comparison of cluster and embedded-cluster models

article

Recent Computational Studies in Solid State Chemistry

Recent developments in the structural science of materials

scientific article published on 30 June 2015

Redox Behavior of the Model Catalyst Pd/CeO2−x/Pt(111)

Room temperature methoxylation in zeolite H-ZSM-5: an operando DRIFTS/mass spectrometric study

scientific article published on 01 November 2018

Room temperature methoxylation in zeolites: insight into a key step of the methanol-to-hydrocarbons process

scientific article published on 01 February 2016

Segregation effects on the properties of (AuAg)₁₄₇

scientific article published on 23 April 2014

Selective Diffusion of C8 Aromatics in a 10 and 12 MR Zeolite. A Molecular Dynamics Study

article

Simulating silicate structures and the structural chemistry of pyroxenoids

scientific article published in Nature

Simulation of the Embryonic Stage of ZnS Formation from Aqueous Solution

scientific article published on 01 March 2005

Solid phases of cyclopentane: combined experimental and simulation study

scientific article published on 5 March 2008

Solubility of cerium in LaCoO3-influence on catalytic activity

scientific article published on 01 November 2002

Space group symmetry and Al—O—P bond angles in AlPO4-5

article

Spectroscopic and computer modelling studies of mixed-cation superionic fluorites

Strain and Orientation Modulated Bandgaps and Effective Masses of Phosphorene Nanoribbons

Strontium migration assisted by oxygen vacancies in SrTiO3from classical and quantum mechanical simulations

scholarly article in Physical Review B, vol. 83 no. 22, June 2011

Structural and dynamical studies of δ-Bi2O3 oxide ion conductors

Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

Structure and Properties of ZnS Nanoclusters

scientific article published on 01 February 2005

Structure and dynamics of methyl groups in the deuterated microporous organic–inorganic hybrid, aluminium methylphosphonate-β

Structure and stability of the (001) alpha-quartz surface

scientific article published on 23 February 2007

Structure in rare earth doped β″-alumina

Structure prediction of crystals, surfaces and nanoparticles

scientific article published on 26 October 2020

Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.

scientific article published on 27 February 2008

Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory

scholarly article by Aron Walsh & Richard Catlow published 2010 in Journal of Materials Chemistry

Structure-Directing Role of Molecules Containing Benzyl Rings in the Synthesis of a Large-Pore Aluminophosphate Molecular Sieve: An Experimental and Computational Study

scientific article published on 01 November 2005

Supported metal nanoparticles with tailored catalytic properties through sol-immobilisation: applications for the hydrogenation of nitrophenols

scientific article published on 01 September 2018

Surface Energies Control the Self-Organization of Oriented In2O3Nanostructures on Cubic Zirconia

scientific article published on 01 September 2010

Surface Structures and Crystal Morphology of ZnS: Computational Study

Surface structure and crystal growth of zeolite Beta C

scientific article published on 01 April 2002

Symmetry-adapted configurational modelling of fractional site occupancy in solids

Synchrotron radiation techniques in catalytic science

scientific article published on 21 August 2020

Synchrotron radiation techniques in materials and environmental science

scientific article published in March 2015

Synchrotron science in the UK: NINA, the SRS and Diamond

scholarly article by S Samar Hasnain & Richard Catlow published 17 June 2019 in Philosophical Transactions of the Royal Society A

Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina

scientific article published on 31 March 2020

Synthesis and X-ray structures of cyclometalated iridium complexes including the hydrides

article

Synthesis and characterisation of small ZnS particles

Synthesis, Characterisation and Water-Gas Shift Activity of Nano-Particulate Mixed-Metal (Al, Ti) Cobalt Oxides

scientific article published on 18 April 2019

Synthesis, characterisation and water-gas shift activity of nano-particulate mixed-metal (Al, Ti) cobalt oxides

scientific article published on 01 September 2019

Tailoring Gold Nanoparticle Characteristics and the Impact on Aqueous-Phase Oxidation of Glycerol

article published in 2015

Tandem Site- and Size-Controlled Pd Nanoparticles for the Directed Hydrogenation of Furfural

The Growth of Copper Clusters over ZnO:  the Competition between Planar and Polyhedral Clusters

article

The Local Structure of Tetrahedral Co(III): A Detailed Crystal Structure Investigation of K5CoIIIW12O40·20H2O

scholarly article

The Nature of the Molybdenum Surface in Iron Molybdate. The Active Phase in Selective Methanol Oxidation

The Vkcentre in NaCl

The adsorbed state of a thiol on palladium nanoparticles

scientific article published on 18 April 2016

The adsorption of Cu on the CeO2(110) surface.

scientific article published on 19 September 2017

The anion disorder in the perovskite fluoride KCaF3

The architecture of catalytically active centers in titanosilicate (TS-1) and related selective-oxidation catalysts

article by David Gleeson et al published 2000 in Physical Chemistry Chemical Physics

The calculation of defect parameters in UO2

The challenges of characterising nanoparticulate catalysts: general discussion

scientific article published on 01 September 2018

The defect structure of anion excess CaF2

The effect of cation coordination on the properties of oxygen vacancies in FeSbO4

The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes

scientific article published on 14 December 2011

The electronic properties of Au clusters on CeO2 (110) surface with and without O-defects

scientific article published on 01 September 2018

The initial stages of aminosilanol polymerisation

scientific article

The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides

scientific article published on 01 August 2018

The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study

scientific article published on 03 June 2013

The interaction of methanol with Brønsted acid sites in ZSM-5

The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach.

scientific article published on 20 November 2003

The reaction of formic acid with RaneyTM copper.

scientific article published in April 2016

The reactivity of CO2 on the MgO(100) surface

scientific article published on 01 January 2014

The reactivity of CO₂ and H₂ at trapped electron sites at an oxide surface

scientific article published on 8 August 2014

The sphere-in-contact model of carbon materials

scientific article published on 20 January 2016

The stability of defects in the ceramic interfaces, and

The structural science of functional materials

scientific article published in January 2018

The structure of LaF3 – a single-crystal neutron diffraction study at room temperature

article

Theoretical and experimental investigations on the morphology of pharmaceutical crystals

scientific article

Theoretical simulation of localized holes in MgO

Theoretical studies of protons in sodium hydroxide

Theory as a driving force to understand reactions on nanoparticles: general discussion

scientific article published on 01 September 2018

Thermodynamically accessible titanium clusters TiN, N = 2-32.

scientific article published on 10 May 2018

Towards an understanding of the oxidation state of cobalt and manganese ions in framework substituted microporous aluminophosphate redox catalysts: An electron paramagnetic resonance and X-ray absorption spectroscopy investigation

scientific article published in April 2005

Towards microfluidic reactors for in situ synchrotron infrared studies

scientific article

Tuning the transition barrier of H<sub>2</sub> dissociation in the hydrogenation of CO<sub>2</sub> to formic acid on Ti-doped Sn<sub>2</sub>O<sub>4</sub> clusters

scientific article published on 15 December 2020

Two million hours of science

scientific article published on November 2008

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

Understanding the Role of Molecular Diffusion and Catalytic Selectivity in Liquid-Phase Beckmann Rearrangement

Understanding the Thermal Stability of Silver Nanoparticles Embedded in a-Si

scientific article published on 30 September 2015

Understanding the interface between oxides and metals

scientific article published on 01 January 2003

Unique organic-inorganic interactions leading to a structure-directed microporous aluminophosphate crystallization as observed with in situ Raman spectroscopy

scientific article published on 01 September 2006

Where on Earth has our water come from?

scientific article published on 22 October 2010

Zinc oxide: A case study in contemporary computational solid state chemistry

scientific article published on 01 October 2008

ZnS bubble clusters with onion-like structures

scientific article published on 27 February 2004

trans-Fe(II)(H)2(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study

scientific article published on 23 November 2010

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