This page details a significant sample of the research outputs of MCC, including an overview of international collaborations and publication statistics, and a list of publications within this set that cite the support of MCC.

Global impact of MCC

The MCC supports collaborations with researchers from 50 countries around the world:

Global impact of MCC

United Kingdom8415133719
United States of America47209287
Peoples Republic of China306978
Czech Republic335
South Africa344
United Arab Emirates377
Saudi Arabia277
South Korea21245
The Netherlands2941
New Zealand133
Republic of Moldova144
Sultanate of Oman166



Summary of publications citing support from MCC (2015-present)


Publication chart since 2015

List of publications citing support of MCC (2015-present)

This table contains a list of the publications in the sample set used in the statistics shown above. All have acknowledged computing resources provided through the support of MCC. Note this is not an exhaustive list as it only includes papers that have been uploaded by members of the MCC.

The table can be sorted by title, journal, year, or group code (the internal MCC code used for its member groups), or searched via the search box. Click on the article title to go to its webpage.

TitleJournalYearGroup code
A Nanoscale Design Approach for Enhancing the Li-Ion Conductivity of the Li10GeP2S12 Solid ElectrolyteACS Mater. Lett.2022_jad
Solution-processed Cd-substituted CZTS nanocrystals for sensitized liquid junction solar cellsJ. Alloys Compounds2022_lee
Nanomaterial Functionalization Modulates Hard Protein Corona Formation: Atomistic Simulations Applied to Graphitic MaterialsAdv. Mater. Interfaces2022_lor
Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory studyJ. Mater. Chem. A2022_mol
Comparative Study of Oxygen Diffusion in Polyethylene Terephthalate and Polyethylene Furanoate Using Molecular Modeling: Computational Insights into the Mechanism for Gas Transport in Bulk Polymer SystemsMacromolecules2022_par
Surface chemistry and porosity engineering through etching reveal ultrafast oxygen reduction kinetics below 400 °C in B-site exposed (La,Sr)(Co,Fe)O3 thin-filmsJ. Power Sources2022_par
Ostwald ripening microkinetic simulation of Au clusters on MgO(0 0 1)Applied Surface Science2022_rol
Au/ZSM-5 catalyses the selective oxidation of CH4 using O2 to CH3OH and CH3COOHNature Catalysis2022_wil
Band gap engineering of amine functionalized Ag(I)-based coordination polymers and their plasmonic Ag-0 coupled novel visible light driven photo-redox system for selective oxidation of benzyl alcoholApplied Catalysis B: Environmental2022_wil
A Dual-Function Highly Crystalline Covalent Organic Framework for HCl Sensing and Visible-Light Heterogeneous PhotocatalysisMacromolecules2021_add
A supramolecular cavitand for selective chromatographic separation of peptides using LC-MS/MS: a combined in silico and experimental approachNew J. Chem.2021_add
Exceptional electron conduction in two-dimensional covalent organic frameworksCHEM2021_add
Role of Host-Guest Interaction in Understanding Polymerisation in Metal-Organic FrameworksFrontiers Chem.2021_add
Supramolecular Chromatographic Separation of C-60 and C-70 Fullerenes: Flash Column Chromatography vs. High Pressure Liquid ChromatographyInt J Mol Sci2021_add
HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic couplings Against High-Level Ab-initio CalculationsJ. Chem. Phys2021_blu
Impact of nanoscale morphology on charge carrier delocalization and mobility in an organic semiconductorAdv. Mater2021_blu
Mechanoelectric response of single crystal rubrene from ab initio molecular dynamicsJ. Phys. Chem. Lett2021_blu
Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. IIJ. Chem. Phys2021_blu
Bandgap engineering in the configurational space of solid solutions via machine learning:(Mg, Zn) O case studyThe Journal of Physical Chemistry Letters2021_cre
Engineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworksJournal of Physics: Energy2021_cre
Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamicsJournal of Molecular Liquids2021_cre
Intrinsic and extrinsic nature of the giant piezoelectric effect in the initial poling of PMN-PTPhysical Review Materials2021_cre
Optical and transport properties of metal–oil nanofluids for thermal solar industry: Experimental characterization, performance assessment, and molecular dynamics insightsACS Sustainable Chemistry & Engineering2021_cre
Sulfate and molybdate incorporation at the calcite–water interface: insights from ab initio molecular dynamicsACS Earth and Space Chemistry2021_cre
Tilt and Shift Polymorphism in Molecular PerovskitesMaterials Horizons2021_cre
Magnetic Energy Landscape of Dimolybdenum Tetraacetate on
a Bulk Insulator Surface
Applied Sciences2021_flo
Hydration and Ionic Conduction Mechanisms of Hexagonal
Perovskite Derivatives
Chem. Mater.2021_jad
A NIR-II-emitting gold nanocluster-based drug delivery system for smartphone-triggered photodynamic theranostics with rapid body clearanceMaterials Today2021_lee
A surface oxidised Fe–S catalyst for the liquid phase hydrogenation of CO2Catal. Sci. Technol.2021_lee
Activating the FeS (001) Surface for CO2 Adsorption and Reduction through the Formation of Sulfur Vacancies: A DFT-D3 StudyCatalysts2021_lee
Catalytic Conversion of CO and H2 into Hydrocarbons on the Cobalt Co(111) Surface: Implications for the Fischer–Tropsch ProcessJ. Phys. Chem. C2021_lee
CO2 reduction to acetic acid on the greigite Fe3S4{111} surfaceFaraday Discuss.2021_lee
Combined Experimental and Theoretical Study of the Competitive Absorption of CO2 and NO2 by a Superbase Ionic LiquidACS Sustainable Chem. Eng.2021_lee
Competitive adsorption geometries for the arsenate As(V) and phosphate P(V) oxyanions on magnetite surfaces: Experiments and theoryAmer. Mineral.2021_lee
Density Functional Theory Study of Monoclinic FeNbO4: Bulk Properties and Water Dissociation at the (010), (011), (110), and (111) SurfacesJ. Phys. Chem. C2021_lee
DFT+U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4South African J. Chem.2021_lee
Effect of coverage on the magnetic properties of –COOH, –SH, and –NH2 ligand-protected cobalt nanoparticlesNanoscale2021_lee
Heterostructure-based devices with enhanced humidity stability for H2 gas sensing applications in breath tests and portable batteriesSensors and Actuators A2021_lee
How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational studyFaraday Discuss.2021_lee
Mercury exchange in zeolites Na-A and Na-Y studied by classical molecular dynamics simulations and ion exchange experimentsMicroporous Mesoporous Materials2021_lee
Quasielastic Neutron Scattering and Molecular Dynamics Simulation Study on the Molecular Behaviour of Catechol in Zeolite BetaTopics in Catalysis2021_lee
Structural and electronic properties of Cu4O3 (paramelaconite): the role of native impuritiesPure Applied Chemistry2021_lee
Tailoring the selectivity of ultralow-power heterojunction gas sensors by noble metal nanoparticle functionalizationNano Energy2021_lee
The mechanism underlying the functionalisation of cobalt nanoparticles by carboxylic acids: a first-principles computational studyJ. Mater. Chem. B2021_lee
The role of surface oxidation and Fe–Ni synergy in Fe–Ni–S catalysts for CO2 hydrogenationFaraday Discuss.2021_lee
TiO2/Cu2O/CuO Multi-Nanolayers as Sensors for H2 and Volatile Organic Compounds: An Experimental and Theoretical InvestigationACS Appl. Mater. Interfaces2021_lee
A combined experimental and computational study of the Cu/C (sp2) interfaceCarbon Trends2021_lin
A high-throughput, solvent free method for dispersing metal atoms directly onto supportsJournal of Materials Chemistry A2021_lin
Controlling multiple orderings in metal thiocyanate molecular perovskites A x {Ni [Bi (SCN) 6]}Chemical Science2021_lin
Data-driven discovery and synthesis of high entropy alloy hydrides with targeted thermodynamic stabilityChemistry of Materials2021_lin
Exploring and expanding the Fe-terephthalate metal–organic framework phase space by coordination and oxidation modulationMaterials Horizons2021_lin
Flat band properties of twisted transition metal dichalcogenide homo- and heterobilayers of MoS2, MoSe2, WS2 and WSe22D Mater.2021_lis
A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerolFaraday Discuss.2021_log
A computational study of the properties of low- and high-index Pd, Cu and Zn surfacesPhys. Chem. Chem. Phys.2021_log
Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbideCatal. Today2021_log
QM/MM study of the reactivity of zeolite bound methoxy and carbene groupsPhys. Chem. Chem. Phys.2021_log
QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and HYPhys. Chem. Chem. Phys.2021_log
Asymmetric glycerophospholipids impart distinctive biophysical properties to lipid bilayersBiophys. J.2021_lor
Effects of intercalated water on the lubricity of sliding layers under load: a theoretical investigation on MoS22D Materials2021_lor
Interplay of lipid and surfactant: Impact on nanoparticle structureJ. Colloid Interface Sci.2021_lor
LiPyphilic: A Python Toolkit for the Analysis of Lipid Membrane SimulationsJ. Chem. Theor. Comput.2021_lor
On the structure and flip-flop of free docosahexaenoic acid in a model human brain membraneJ. Phys. Chem. B2021_lor
The Impact of Lipid Digestion on the Dynamic and Structural Properties of MicellesSmall2021_lor
Unsupervised Learning Unravels the Structure of Four-Arm and Linear Block Copolymer MicellesMacromolecules2021_lor
Giant Huang–Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar CellsJ. Am. Chem. Soc.2021_luc
Hole polaron migration in bulk phases of TiO2 using hybrid density functional theoryJ. Phys. Chem. C2021_mck
Localized anatase grain boundary phase embedded in rutile titanium dioxideNano Lett.2021_mck
Rubbing Powders: Direct Spectroscopic Observation of Tribo-Induced Oxygen Radical Formation in MgO Nanocube EnsemblesJ. Phys. Chem. C2021_mck
Self-healing of broken bonds and deep gap states in Sb2Se3 and Sb2S3Adv. Electron. Mater.2021_mck
Unveiling the Electronic Structure of Grain Boundaries in Anatase with Electron Microscopy and First-Principles ModellingNano Lett.2021_mck
Defect-Dependent Corrugation in GrapheneNano Letters2021_mic
First-principles design of a single-atom–alloy propane dehydrogenation catalystScience2021_mic
Machine learning potentials for complex aqueous systems made simplePNAS2021_mic
Periodic Trends in Adsorption Energies around Single-Atom Alloy Active SitesJ. Phys. Chem. Lett.2021_mic
An atomistic modelling investigation of the defect chemistry of SrTiO3 and its Ruddlesden-Popper phases, Srn+1TinO3n+1 (n = 1–3)Journal of Solid State Chemistry2021_mol
Tomographic Study of Mesopore Formation in Ceria NanorodsJ. Phys. Chem. C2021_mol
Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO3 and La-Doped SrTiO3 Materials: A Density Functional Theory StudyACS Appl. Mater. Interfaces2021_mol
DFT + U study of U1-yAnyO2-x (An = Np, Pu, Am and Cm) {111}, {110} and {100} surfacesAppl. Surf. Sci.2021_nik
Anion-Ordered Cerium Niobium Oxynitride Perovskite Phase with a Small Band GapChem. Mater.2021_par
Adiabatic versus non-adiabatic electron transfer at 2D electrode materialsNature Commun.2021_rjm
Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal SurfacesJACS Au2021_rjm
First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practicePhys. Chem. Chem. Phys.2021_rjm
Physically inspired deep learning of molecular excitations and photoemission spectraChem. Sci.2021_rjm
Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclustersNanoscale2021_rjm
The nuts and bolts of core-hole constrained ab initio simulation for K-shell x-ray photoemission and absorption spectraJ. Phys.: Condens. Matter2021_rjm
The stabilization potential of a standing moleculeSCIENCE ADVANCES2021_rjm
Topology Effects in Molecular Organic Electronic Materials: Pyrene and AzupyreneChemPhysChem2021_rjm
Are Carbon-Based Materials Good Supports for the Catalytic Reforming of Ammonia?The Journal of Physical Chemistry C2021_rol
Disclosing the Role of Gold on Palladium – Gold Alloyed Supported Catalysts in Formic Acid DecompositionChemCatChem2021_rol
Kinetic and mechanistic analysis of NH3 decomposition on Ru(0001), Ru(111) and Ir(111) surfaces†Nanoscale Advances2021_rol
Low-Valence Zn?+ (0Angewandte Chemie International Edition2021_rol
On the Application of Strong Magnetic Fields during Organic Crystal GrowthCryst. Growth Des.2021_sal
The Crystal Structure of 5-Aminouracil and the Ambiguity of Alternative PolymorphsIsr. J. Chem.2021_sal
Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival InformaticsJ. Chem. Theory Comput.2021_sal
A Comparative Study of Oxygen and Hydrogen Adsorption on Strained and Alloy-Supported Pt(111) MonolayersMagnetochemistry2021_shu
Approximate models for the lattice thermal conductivity of alloy thermoelectricsJ. Mater. Chem. C2021_ske
Bulk and Surface Conformations in Solid-State Lovastatin: Spectroscopic and Molecular Dynamics StudiesCrystals2021_ske
Ca4Sb2O and Ca4Bi2O: Two Promising Mixed-AnionThermoelectricsJ. Mater. Chem. A2021_ske
Ge 4s2 lone pairs and band alignments in GeS and GeSe for photovoltaicsJ. Mater. Chem. A2021_ske
Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites: first-principles modellingJ. Phys.: Condens. Matter2021_ske
Phase Stability of the Tin Monochalcogenides SnS and SnSe: A Quasi-Harmonic Lattice-Dynamics StudyPhys. Chem. Chem. Phys.2021_ske
Structural Dynamics and Thermal Transport in Bismuth Chalcogenide AlloysChem. Mater.2021_ske
Use of Interplay between A-Site Non-Stoichiometry and Hydroxide Doping to Deliver Novel Proton-Conducting Perovskite OxidesAdv. Energy Mater.2021_ske
Residues surrounding the active centre of carbon monoxide dehydrogenase are key in converting CO2 to COJ. Biol. Inorg. Chem.2021_ter
A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol.Faraday Discussions2021_wil
Density Functional Theory Study of the Partial Oxidation of Methane to Methanol on Au and Pd SurfacesJ. Phys. Chem. C2021_wil
The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study.Catalysis Today2021_wil
Near-atomic-scale observation of grain boundaries in a layer-stacked two-dimensional polymerSci. Adv.2020_add
Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme ProteinsJ. Phys. Chem. Lett2020_blu
Ergodicity Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited II
J. Phys. Chem. B}2020_blu
Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High?Mobility Organic CrystalsAdv. Theory Simul2020_blu
Identifying high-mobility tetracene derivatives using a non-adiabatic molecular dynamics approachJ. Mater. Chem. C2020_blu
Polaronic structure of excess electrons and holes for a series of bulk iron oxidesPhys. Chem. Chem. Phys2020_blu
Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applicationsJ. Chem. Phys.2020_blu
Which Multi-Heme Protein Complex Transfers Electrons More Efficiently? Comparing MtrCAB from Shewanella with OmcS from GeobacterJ. Phys. Chem. Lett.2020_blu
A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surfacePhys. Chem. Chem. Phys.2020_cat
Detection of key transient Cu intermediates in SSZ-13 during NH3-SCR deNOx by modulation excitation IR spectroscopyChem. Sci.2020_cat
Mechanism of CO2 conversion to methanol over Cu (110) and Cu (100) surfacesDalton Trans.2020_cat
Methanol loading dependent methoxylation in zeolite H-ZSM-5Chem. Sci.2020_cat
Modelling the bulk properties of ambient pressure polymorphs of zirconiaPhys. Chem. Chem. Phys.2020_cat
Morphology of Cu Clusters Supported on Reconstructed Polar ZnO (0001) and (0001 [combining overline]) SurfacesJ. Mater. Chem. A2020_cat
Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/aluminaNat. Commun.2020_cat
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations.ACS Catal.2020_cat
The influence of oxygen vacancy and Ce 3+ ion positions on the properties of small gold clusters supported on CeO 2?x (111)Journal of Materials Chemistry A2020_cat
DFT-Assisted Spectroscopic Studies on the Coordination of Small Ligands to Palladium: From Isolated Ions to NanoparticlesJ. Phys. Chem. C2020_cat
Real and Virtual Polymorphism of Titanium Selenide with Robust Interatomic PotentialsJ. Mater. Chem. A2020_cat
Electron spin mediated distortion in metallic systemsScripta Materialia2020_clf
Aquaporin-like water transport in nanoporous crystalline layered carbon nitrideScience Advances2020_cor
Diamond-Graphene Composite NanostructuresNano Lett2020_cor
Enabling stable MnO2 matrix for aqueous zinc-ion battery cathodesJ. Mat. Chem. A2020_cor
Multi-Scale Investigations of ?-Ni0.25V2O5·nH2O Cathode Materials in Aqueous Zinc-Ion BatteriesAdv Ener Mat2020_cor
Adsorption of Aspartic Acid on Ni{100}: A Combined Experimental and Theoretical StudyLangmuir2020_cre
Molybdenum and sulfur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: A computational investigationChem. Geol.2020_cre
Novel WS2-Based Nanofluids for Concentrating Solar Power: Performance Characterization and Molecular-Level InsightsACS Appl. Mater. Interfaces2020_cre
The closed-edge structure of graphite and the effect of electrostatic chargingRSC Adv.2020_cre
Understanding the Specific Heat Enhancement in Metal-Containing Nanofluids for Thermal Energy Storage: Experimental and Ab Initio Evidence for a Strong Interfacial Layering EffectACS Appl. Energy Mater.2020_cre
Minimizing Polymorphic Risk through Cooperative Computational and Experimental ExplorationJ. Amer. Chem. Soc.2020_day
Multifidelity Statistical Machine Learning for Molecular Crystal Structure PredictionJ. Phys. Chem. A.2020_day
The effect of the oxidation state of the metal center in metalloporphyrins on the electrocatalytic CO2-to-CO conversion: a density functional theory studyMolecular Catalysis2020_dev
Hydrogen bond structure and low-frequency dynamics of aqueous electrolyte solutions: hydration numbers from ab initio water dipole reorientation dynamics and dielectric relaxation spectroscopy.ChemPhysChem2020_dev
Iron porphyrin-derived ordered carbonaceous frameworksCatalysis Today2020_dev
Density functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ionsPhys. Chem. Chem. Phys.2020_dev
Bandgap lowering in mixed alloys of Cs2Ag(SbxBi1?x)Br6 double perovskite thin filmsJ Mat Chem A2020_dos
Optical and Photocatalytic properties of Mixed Anion Solid Solutions: Ba3Sc2-XInXO5Cu2S2 and Ba3In2O5Cu2S2-YSeYJ. Mater. Chem. A2020_dos
Assessing the Limitations of Transparent Conducting Oxides as ThermoelectricsJ. Mater. Chem. A2020_dos
Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide NanocrystalsACS Mater. Lett.2020_dos
Computational Prediction of the Thermoelectric Performance of LaZnOPn (Pn = P, As)J. Mater. Chem. A.2020_dos
Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?Matter2020_dos
Controlling the thermoelectric properties of organometallic coordination polymers via ligand designAdv. Funct. Mater.2020_dos
Experimental and first-principles spectroscopy of Cu2SrSnS4 and Cu2BaSnS4 photoabsorbersACS Appl. Mater. Interfaces2020_dos
Geometric analysis and formability of the cubic A2BX6 vacancy ordered double perovskite structureChem. Mater.2020_dos
GeSe: optical spectroscopy and theoretical study of a van der Waals solar absorberChem. Mater.2020_dos
Identifying Raman Modes of Sb2Se3 and their Symmetries using Angle Resolved Polarised Raman SpectraJ. Mater. Chem. A2020_dos
Isotype heterojunction solar cells using n-type Sb2Se3 thin filmsChem. Mater.2020_dos
Pronounced Nonlinear Bandgap Behavior in Mixed Cs2Ag(Sb1-xBix)Br6 Double Perovskite AlloysJ. Mater. Chem. A2020_dos
Resonant doping for high mobility transparent conductors: the case of Mo-doped In2O3Mater. Horiz.2020_dos
Resonant Ta doping for Enhanced Mobility in Transparent Conducting SnO2Chem. Mater.2020_dos
Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory studyJ. Mater. Chem. C2020_dos
Structure and optical properties of layered perovskite (Ma)2PbI2-xBrx(SCN)2 (0 < x < 1.6)Inorg. Chem.2020_dos
Transition Metal Migration Can Facilitate Ionic Diffusion in Defect Garnet Based Intercalation ElectrodesACS Energy Letters2020_dos
Uncovering the origin of the Enhanced Photocatalytic and Antibacterial Ability of Cu-doped TiO2 Thin Films: Theory and ExperimentACS Appl. Mater. Interfaces2020_dos
Polymorph exploration of bismuth stannate using first-principles phonon mode mappingChem. Sci.2020_dos
?-Bi2Sn2O7: a potential room temperature n-type oxide thermoelectricJ. Mater. Chem. A2020_dos
Unified Description of the Specific Heat of Ionic Bulk Materials Containing NanoparticlesACS Nano2020_flo
Creating a regular metal array of metal-complexing molecules on an insulator surface at room temperatureNature Communications2020_flo
Stability of cationic silver doped gold clusters and the subshell-closed electronic
configuration of AgAu14+
J. Chem. Phys.2020_fra
Structural Screening and Design of Platinum Nanosamples for Oxygen ReductionACS Catalysis2020_fra
Calcium-Stannous Oxide Solid Solutions for Solar DevicesApplied Physics Letters2020_hep
ARTEMIS: Ab initio Restructuring Tool Enabling the Modelling of Interface StructuresComputer Physics2020_hep
The Potential of Overlayers on Tin-based Perovskites for Water SplittingThe Journal of Physical Chemistry Letters2020_hep
Evolution of amorphous structure under irradiation: zircon case studyJournal of Physics: Condensed Matter2020_kos
Experimental and modeling evidence for structural crossover in supercritical CO2Phys. Rev. E2020_kos
Pronounced structural crossover in water at supercritical pressuresJ. Phys. Condens. Matt2020_kos
Radiation damage effects in amorphous zirconolite.J. Nucl. Mater2020_kos
Pressure?Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model PotentialsJ.Phys.Chem.B.2020_lbp
Adsorbate-Induced Segregation of Cobalt from PtCo Nanoparticles: Modeling Au Doping and Core AuCo Alloying for the Improvement of Fuel Cell Cathode CatalystsJ. Phys. Chem. C2020_lee
Binding modes of carboxylic acids on cobalt nanoparticlesPhys. Chem. Chem. Phys.2020_lee
Combined density functional theory and molecular dynamics study of Sm0.75A0.25Co1?xMnxO2.88 (A = Ca, Sr; x = 0.125, 0.25) cathode material for next generation solid oxide fuel cellPhys. Chem. Chem. Phys.2020_lee
Cu Electrodeposition on Nanostructured MoS2 and WS2 and Implications for HER Active Site DeterminationJ. Electrochem. Soc.2020_lee
Electronic structure, ion diffusion and cation doping in the Na4VO(PO4)2 compound as a cathode material for Na-ion batteriesPhys. Chem. Chem. Phys.2020_lee
Exploring the formation of intrinsic p-type and n-type defects in CuOPhys. Rev. Mat.2020_lee
Interaction of hydrogen with actinide dioxide (011) surfacesJ. Chem. Phys.2020_lee
Mechanisms of carbon dioxide reduction on strontium titanate perovskitesJ. Mater. Chem. A2020_lee
Single CuO/Cu2O/Cu Microwire Covered by a Nanowire Network as a Gas Sensor for the Detection of Battery HazardsACS Applied Materials & Interfaces2020_lee
Surface functionalization of ZnO:Ag columnar thin films with AgAu and AgPt bimetallic alloy nanoparticles as an efficient pathway for highly sensitive gas discrimination and early hazard detection in batteriesJ. Mater. Chem. A2020_lee
Towards a morphology of cobalt nanoparticles: size and strain effectsNanotechnology2020_lee
Kinetics of growth of covalent assembly of porphyrin molecules on a copper surfaceJ. Phys. Chem C2020_lev
Long-range Ordered and Atomic-scale Control of Graphene Hybridization by PhotocycloadditionNature Chemistry2020_lev
Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume changeMol. Syst. Des. Eng.2020_lin
Extracting an Empirical Intermetallic Hydride Design Principle from Limited Data via Interpretable Machine LearningJ. Phys. Chem. Lett.2020_lin
The Interaction of Hydrogen with the van der Waals Crystal ?-InSeMolecules2020_lin
Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphenePhys. Rev. B2020_lis
Methanol loading dependent methoxylation in zeolite H-ZSM-5Chem. Sci.2020_log
Polymorphism in a Multicomponent Crystal System of Trimesic Acid
and t?Butylamine
Crys. Growth Des.2020_log
Effect of lipid heterogeneity on model human brain lipid membranesSoft Matter2020_lor
Morphology of bile salts micelles and mixed micelles with lipolysis products, from scattering techniques and atomistic simulationsJ. Colloid. Inter. Sci.2020_lor
Supramolecular architecture of a multi-component biomimetic lipid barrier formulationJ. Coll. Inter. Sci.2020_lor
Understanding the pH-Directed Self-Assembly of a Four-Arm Block CopolymerMacromolecules2020_lor
Accurate large scale modelling of graphene oxide: Ion trapping and chaotropic potential at the interfaceCarbon2020_lor
Engineering Chirally Blind Protein Pseudocapsids into Antibacterial PersistersACS Nano2020_lor
ILC1 drive intestinal epithelial and matrix remodellingNat. Mater2020_lor
Laurdan and Di-4-ANEPPDHQ Influence the Properties of Lipid Membranes: A Classical Molecular Dynamics and Fluorescence StudyJ. Phys. Chem. B2020_lor
Structure and dynamics of nanoconfined water between surfactant monolayersLangmuir2020_lor
Time-resolved fluorescence anisotropy of a molecular rotor resolves microscopic viscosity parameters in complex environmentsSmall2020_lor
Two coexisting membrane structures are defined by lateral and transbilayer interactions between sphingomyelin and cholesterolLangmuir2020_lor
Density Functional Theory and Experimental Determination of Band Gaps and Lattice Parameters in Kesterite Cu2ZnSn(SxSe1–x)4J. Phys. Chem. Lett.2020_mck
Evidence for self-healing benign grain boundaries and a highly defective Sb2Se3-CdS interfacial layer in Sb2Se3 thin-film photovoltaicsACS Appl. Mater. Interfaces2020_mck
First-Principles Modelling of Oxygen-Deficient Anatase TiO2 NanoparticlesJ. Phys. Chem. C2020_mck
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced RipplingJ. Phys. Chem. C2020_mic
The energetics of carbonated PuO2 surfaces affects nanoparticle morphology: a DFT+U studyPhys. Chem. Chem. Phys.2020_mol
Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide NanoparticlesJ. Phys. Chem. C2020_mol
Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon DioxideJ. Phys. Chem. C2020_mol
PrVO4 under High Pressure: Effects on Structural, Optical, and Electrical PropertiesInorg. Chem.2020_mol
A point defect model for YBa2Cu3O7 from density functional theoryJ. Phys. Commun.2020_mur
Influence of Lithium Vacancy Defects on Tritium Diffusion in ?-Li2TiO3J. Phys. Chem. C2020_mur
Origin of Solvent-Induced Polymorphism in Self-Assembly of Trimesic Acid Monolayers at Solid–Liquid InterfacesChem. Mater.2020_nat
Adsorption of U(VI) on stoichiometric and oxidised Mackinawite; a DFT StudyEnvironmental Science and Technology2020_nik
Computational study of plutonium-americium mixed oxides (Pu0.92Am0.08O2-x); water adsorption on (111), (110) and (100) surfacesJ. Phys. Chem. C2020_nik
Formation of a U(VI)-persulfide complex during sulfidation of iron (oxyhydr)oxidesEnvironmental Science and Technology2020_nik
Li1.5La1.5MO6 (M?=?W6+, Te6+) as a new series of lithium-rich double perovskites for all-solid-state lithium-ion batteries,Nature Communications2020_pan
Combined Experimental and Computational Study of Ce-Doped La3Zr2Li7O12 Garnet Solid-State Electrolytechemistry of Materials2020_pan
Enhancement of photovoltaic efficiency in CdSexTe1?x (where 0?x?1): Insights from density functional theory,J. Phys. Cond. Matter2020_pan
Structure and ion transport of lithium-rich Li1+xAlxTi2?x(PO4)3 with 0.3,Solid State Ionics2020_pan
A deep neural network for molecular wave functions in quasi-atomic minimal basis representationJ. Chem. Phys2020_rjm
Alkali doping leads to charge-transfer salt formation in a two-dimensional metal-organic framework ACS Nano2020_rjm
Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal SurfacesJACS Au2020_rjm
Enhanced Bonding of Pentagon?Heptagon Defects in Graphene to Metal Surfaces: Insights from the Adsorption of Azulene and Naphthalene to Pt(111)Chem. Matter.2020_rjm
Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictorsPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences2020_rol
Mechanistic study of hydrazine decomposition on Ir(111)Phys. Chem. Chem. Phys.2020_rol
Calculation of Diamagnetic Susceptibility Tensors of Organic Crystals: From Coronene to Pharmaceutical PolymorphsJ. Phys. Chem. A2020_sal
Color Differences Highlight Concomitant Polymorphism of ChalconesCryst. Growth Des.2020_sal
Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and IIICryst. Growth Des.2020_sal
Modeling of Intrinsic Electron and Hole Trapping in Crystalline and Amorphous ZnOAdvanced Electronic Materials2020_shl
Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductorsJ. Chem. Theory. Comput.2020_ske
Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskitesJ. Chem. Phys.2020_ske
Lattice dynamics of Pnma Sn(S1-xSex) solid solutions: energetics, phonon spectra and thermal transportJ. Phys.: Energy2020_ske
Sn 5s2 lone pairs and the electronic structure of tin sulphides: A photoreflectance, high-energy photoemission, and theoretical investigationPhys. Rev. Mater.2020_ske
Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O2 (NMC) Battery CathodesChem. Mater.2020_ske
Porosity Switching in Polymorphic Porous Organic Cages with Exceptional Chemical StabilityAngew. Chem. Int. Ed.2019_add
Redox-Triggered Buoyancy and Size Modulation of a Dynamic Covalent GelChem. Mater.2019_add
Triazine Functionalized Porous Covalent Organic Framework for Photo-organocatalytic E–Z Isomerization of OlefinsJ. Am. Chem. Soc.2019_add
Imaging defects and their evolution in a metal–organic framework at sub-unit-cell resolutionNat. Chem.2019_ben
Ergodicity-breaking in thermal biological electron transfer? Cytochrome c revisitedJ. Phys. Chem. B2019_blu
Kinetics of trifurcated electron flow in the bacterial deca-heme cytochromes MtrC and MtrFProc. Nat. Acad. Sci. USA2019_blu
Nonadiabatic dynamics with quantum nuclei: Simulating charge transfer with ring polymer surface hoppingFaraday Discuss.2019_blu
Quantum localization and delocalization of charge carriers in organic semiconducting crystalsNature Comm.2019_blu
Ultra-fast light-driven electron transfer in a Ru(II)tris(bipyridine)-labelled multiheme cytochromeJ. Am. Chem. Soc.2019_blu
Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutionsCrystEngComm2019_clf
Self Assembly of Atomically Thin Chiral Copper Heterostructures Templated by Black PhosphorusAdvanced Functional Materials2019_clo
Double-well potential energy surface in the interaction between h-BN and Ni(111)Phys. Chem. Chem. Phys.2019_cre
Ensemble-Based Modeling of the NMR Spectra of Solid Solutions:
Cation Disorder in Y2(Sn,Ti)2O7
J. Am. Chem. Soc.2019_cre
The origin of the vanadium dioxide transition entropyPhys. Rev. B2019_cre
Understanding the origin of disorder in kesterite-type chalcogenides A2ZnBQ4 (A = Cu, Ag; B = Sn, Ge; Q = S, Se): the influence of inter-layer interactionsPhys. Chem. Chem. Phys.2019_cre
Photocatalytic proton reduction by a computationally identified, molecular hydrogen-bonded frameworkJ. Mat. Chem. A2019_day
Chemical control of structure and guest uptake by a conformationally mobile porous materialNature2019_dar
An experimental and theoretical study into NaSbS2 as an emerging solar absorberJ. Mater. Chem. C2019_dos
Anion distribution, structural distortion, and symmetry-driven optical band gap bowing of mixed halide Cs2SnX6 vacancy ordered double perovskitesChem. Mater.2019_dos
Anionic Order and Band Gap Engineering in Vacancy Ordered Triple PerovskitesChem. Commun.2019_dos
Band Edge Evolution of ZnMIII2O4 (MIII = Co, Rh, Ir) SpinelsPhys. Rev. B2019_dos
Band Gap, Core-levels and Valence-Band States in Cu3BiS3 for PhotovoltaicsACS Appl. Mater. Interfaces2019_dos
Dispelling the Myth of Passivated Codoping in TiO2Chem. Mater.2019_dos
Electronic band structure and optical properties of boron arsenidePhys. Rev. Materials2019_dos
Exploiting excited-state aromaticity to design highly stable singlet fission materialsJ. Am. Chem. Soc.2019_dos
Influence of one specific carbon–carbon bond on the quality, stability, and photovoltaic performance of hybrid organic–inorganic bismuth–iodide materialsACS Appl. Energy Mater.2019_dos
Insights into the Electronic Structure of OsO2 using Soft and Hard X-ray Photoelectron Spectroscopy in Combination with Density Functional TheoryPhys. Rev. Mater.2019_dos
Intrinsic disorder and the n- and -p-type dopability of the narrow band gap semiconductors GaSb and InSbPhys. Rev. B2019_dos
Origin of High-Efficiency Photoelectrochemical Water Splitting on Hematite/Functional Nanohybrid Metal Oxide Overlayer Photoanode after a Low Temperature Inert Gas Annealing TreatmentACS Omega2019_dos
Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide SemiconductorsChem. Mater.2019_dos
Sensing and Discrimination of Explosives at Variable Concentrations with a Large-Pore MOF as Part of a Luminescent ArrayACS Appl. Mater. Interfaces2019_dos
The complex defect chemistry of Sb2Se3J. Mater. Chem. A2019_dos
Two-dimensional eclipsed arrangement hybrid perovskites for tunable energy level alignments and photovoltaicsJ. Mater. Chem. C.2019_dos
Observation of an Inversion in Photophysical Tuning in a Systematic Study of Luminescent Triazole-Based Osmium(II) ComplexesInorg. Chem.2019_ell
Correlating Oxygen Reduction Reaction Activity and Structural Rearrangements in MgO-Supported Platinum NanoparticlesChemPhysChem2019_fra
Ionic and Electronic Conduction in TiNb2O7J. Am. Chem. Soc.2019_gre
The nature of collective excitations and their crossover at extreme supercritical conditionsSci. Rep.2019_kos
Thermodynamic heterogeneity and crossover in the supercritical state of matterJ. Phys. : Condens. Matt.2019_kos
Thermodynamics and the potential energy landscape: case study of small water clustersPhys. Chem. Chem. Phys.2019_lbp
A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surfacePhys. Chem. Chem. Phys.2019_lee
A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applicationsMaterialia2019_lee
Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT studyPhys. Chem. Chem. Phys.2019_lee
Computational study of the mixed B-site perovskite SmBxCo1?xO3?d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodesPhys. Chem. Chem. Phys.2019_lee
Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbersPhys. Rev. B2019_lee
Hydrogen adsorption on transition metal carbides: a DFT studyPhys. Chem. Chem. Phys.2019_lee
Interaction of hydrogen with actinide dioxide (111) surfacesJ. Chem. Phys.2019_lee
Liquid phase hydrogenation of CO2 to formate using palladium and ruthenium nanoparticles supported on molybdenum carbideNew. J. Chem.2019_lee
Magnetic structure of UO2 and NpO2 by first-principle methodsPhys. Chem. Chem. Phys.2019_lee
Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation studyCatal. Sci. Technol.2019_lee
Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide SurfacesJ. Phys. Chem. C2019_lee
Tautomerization of Phenol at the External Lewis Acid Sites of Scandium-, Iron- and Gallium-Substituted Zeolite MFIJ. Phys. Chem. C2019_lee
Tuning the electronic band gap of Cu2O via transition metal doping for improved photovoltaic applicationsPhys. Rev. B2019_lee
Tuning ZnO Sensors Reactivity toward Volatile Organic Compounds via Ag Doping and Nanoparticle FunctionalizationACS Appl. Mater. Interfaces2019_lee
Imaging defects and their evolution in a metal-organic framework at sub-unit-cell resolutionNature Chemistry2019_lin
Kinetic Control of Interpenetration in Fe-Biphenyl-4, 4′-Dicarboxylate Metal-Organic Frameworks by Coordination and Oxidation ModulationJ. Am. Chem. Soc.2019_lin
Accurate absolute core-electron binding energy of molecules, solids and surfaces from first-principles calculationsPhys. Rev. Materials2019_lis
Multiscale modelling of charged impurities in two-dimensional materialsComputational Materials Science2019_lis
Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5Phys. Chem. Chem. Phys.2019_log
Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnOJ. Phys. Chem. C2019_log
Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximationsNew J. Phys.2019_log
Polymorphism of l‐TryptophanAngew. Chem. Int. Ed.2019_log
Minor chemistry changes alter surface hydration to control fibronectin adsorption and assembly into nanofibrilsAdv. Theory Sim.2019_lor
Molecular insights into the behaviour of bile salts at interfaces: a key to their role in lipid digestionJ. Colloid Interface Sci2019_lor
On the hydration of DOPE in solutionJ. Chem. Phys.2019_lor
On the interaction of hyaluronic acid with synovial fluid lipid membranesPhys. Chem. Chem. Phys.2019_lor
On the structure of solid lipid nanoparticlesSmall2019_lor
Targeted fluorescence lifetime probes reveal responsive organelle viscosity and membrane fluidityPLoS One2019_lor
Electronic Properties of 112 and 110 Twin Boundaries in Anatase TiO2Adv. Theory Simul.2019_mck
First principles investigation of the structure and properties of Au nanoparticles supported on ZnOJ. Phys. Chem. C2019_mck
First principles investigation of Y2O3-doped HfO2J. Appl. Phys.2019_mck
Forming-Free Grain Boundary Engineered Hafnium Oxide Resistive Random Access Memory DevicesAdv. Electron. Mater.2019_mck
Passivating Grain Boundaries in Polycrystalline CdTeJ. Phys. Chem. C2019_mck
Screening Doping Strategies to Mitigate Electron Trapping at Anatase TiO2 SurfacesJ. Phys. Chem. C2019_mck
Controlling the {111}/{110} surface Ratio of Cuboidal Ceria NanoparticlesACS Appl. Mater. Interfaces2019_mol
Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximising Their ActivityACS Applied Bio Materials2019_mol
Impact of Hydrogen on the Intermediate Oxygen Clusters and Diffusion in Fluorite Structured UO2+ xInorg. Chem.2019_mol
Adsorbed States of Hydrogen on Platinum: A New PerspectiveChem Eur J.2019_muk
Identification of normal modes responsible for ferroelectric properties in organic ferroelectric CBDCJ. Phys. Comm.2019_muk
Visualization of ultrafast melting initiated from radiation-driven defects in solidsSci. Adv.2019_mur
Competitive Metal Coordination of Hexaaminotriphenylene on Cu(111) by Intrinsic Copper Versus Extrinsic Nickel AdatomsChem. Eur. J.2019_nat
Origin of Charge Trapping in TiO2/Reduced Graphene Oxide Photocatalytic Composites: Insights from TheoryACS Appl. Mater. Interfaces2019_nat
Computational study of the bulk and surface properties of the minor actinide dioxides MAnO2 (MAn = Np, Am, Cm); water adsorption on stoichiometric and reduced {111}, {110} and {100} surfacesJournal of Physical Chemistry C2019_nik
Enhanced Li-ion dynamics in trivalently doped Lithium Phosphidosilicate Li2SiP2: A candidate material as a solid li electrolyte,J. Mater. Chem. A2019_pan
Defect segregation facilitates oxygen transport at fluorite UO 2 grain boundariesPhilos. Trans. R. Soc. A2019_par
surfinpy: A Surface Phase Diagram GeneratorJ. Open Source Softw.2019_par
Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S 1– x Se x ) m Solid Solutions for Energy ApplicationsChem. Mater.2019_par
Enhanced visible light absorption for lead-free double perovskite Cs2AgSbBr6Chem. Commun.2019_pdb
Porphine Homocoupling on Au(111)J. Phys. Chem. C2019_per
Real-Space Observation of Quantum Tunneling by Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110)The Journal of Physical Chemistry Letter2019_per
Molecular Topology and the Surface Chemical Bond: Alternant Versus Nonalternant Aromatic Systems as Functional Structural ElementsPhys. Rev. X2019_rjm
Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111)J. Phys. Chem. C2019_rjm
Unifying machine learning and quantum chemistry with a deep neural network for
molecular wavefunctions
Nature Communications2019_rjm
The Influence of Support Materials on the Structural and Electronic Properties of Gold Nanoparticles – a DFT StudyPhys. Chem. Chem. Phys.2019_rol
Can a Single Valence Electron Alter the Electrocatalytic Activity and Selectivity for CO2 Reduction on the Subnanometer Level?J. Phys. Chem. C2019_roy
GIGA: A Versatile Genetic Algorithm for Free and Supported Clusters and Nanoparticles in the Presence of LigandsNanoscale2019_roy
Gold Doping of Tin Clusters: Exo- or Endohedral ComplexesNanoscale2019_roy
Physico-chemical Insights into Gas-phase and Oxide-supported Sub-nanometre AuCu Clusters, Z. Phys. Chem.2019_roy
The (Current) Acridine Solid Form Landscape: Eight Polymorphs and a HydrateCrystal Growth & Design2019_sal
First principles calculations of optical properties for oxygen vacancies in binary metal oxidesJourn. Chem. Phys.2019_shl
Making amorphous ZnO: Theoretical predictions of its structure and stabilityPhys. Rev. B2019_shl
Mechanisms of oxygen vacancy aggregation in SiO2 and HfO2Frontiers in Physics2019_shl
Properties of intrinsic point defects and dimers in hexagonal boron nitrideJounl Condens. Matter Phys.2019_shl
Structural, elastic, vibrational and electronic properties of amorphous Sm2O3 from Ab Initio calculationsComp. Mat. Sci.2019_shl
The origin of negative charging in amorphous Al2O3 films: the role of native defectsNanotechnology2019_shl
Intrinsic Flexibility of the EMT Zeolite Framework under PressureMolecules2019_ske
Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviourCrystEngComm2019_ske
Shining Light on Growth-Dependent Surface Chemistry of Organic Crystals: A Polarized Raman Spectroscopic and Computational Study of AspirinCryst. Growth. Des.2019_ske
Are octahedral clusters missing on the carbon energy landscape?Nanoscale Adv.2019_smw
Donor and acceptor characteristics of native point
defects in GaN
J. Phys. D: Appl. Phys.2019_sok
Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM EnvironmentJ. Chem. Theory Comput.2019_sok
Nanoparticles actively fragment armored dropletsACS Nano2019_str
Accumulation of Deep Traps at Grain Boundaries in Halide PerovskitesACS Energy Lett.2019_wal
Anharmonic lattice relaxation during nonradiative carrier capturePhys. Rev. B2019_wal
Highly Anisotropic Thermal Transport in LiCoO2J. Phys. Chem. Lett.2019_wal
Impact of nonparabolic electronic band structure on the optical and transport properties of photovoltaic materialsPhys. Rev. B2019_wal
Lone-pair effect on carrier capture in Cu2ZnSnS4 solar cellsJ. Mater. Chem. A2019_wal
SMACT: Semiconducting Materials by Analogy and Chemical TheoryJournal of Open Source Software2019_wal
Stabilization and self-passivation of symmetrical grain boundaries by mirror symmetry breakingPhys. Rev. Materials2019_wal
A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol.Farad. Discussions2019_wil
Photoactive Ag(I)-Based Coordination Polymer as a PotentialSemiconductor for Photocatalytic Water Splitting andEnvironmental Remediation: Experimental and TheoreticalApproachJ. Phys. Chem. C2019_wil
The Effects of Dopants on the Cu?ZrO2 Catalyzed Hydrogenation of
Levulinic Acid
J. Phys. Chem. C2019_wil
The key role of nanocasting in gold-based Fe2O3 nanocasted catalysts for oxygen activation at the metal-support interfaceChemCatChem2019_wil
Amorphous Sn-Ti Oxides: A Combined Molecular Dynamics and Density Functional Theory StudyPhys. Stat. Sol. A2018_bjm
Controlled Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium BatteriesChem. Comm.2018_bjm
Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory StudyAdv. Mater. Sci. Eng2018_bjm
Electronic and optical properties of spinel zinc ferrite: ab initio hybrid functional calculationsJ. Phys. Condens. Matter2018_bjm
Interfacial strain effects on lithium diffusion pathways in the spinel solid electrolyte Li-doped MgAl2O4Phys. Rev. Mater.2018_bjm
Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic EnvironmentChem. Mater.2018_bjm
The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteriesInorg. Chem. Front.2018_bjm
Acidity Constants of the Hematite–Liquid Water Interface from Ab Initio Molecular DynamicsJ. Phys. Chem. Lett2018_blu
Adsorption of amino acids on gold: assessing the accuracy of the GolP-CHARMM forcefield and parametrization of Au-S bondsJ. Chem. Theory Comput.2018_blu
Crossover from hopping to band-like charge transport in an organic semiconductor model: Atomistic non-adiabatic molecular dynamics simulationJ. Phys. Chem. Lett2018_blu
Band Structures of Periodic Porphyrin NanostructuresJ. Phys. Chem. C2018_cre
Combined Experimental and Theoretical Study of Methyl Acetoacetate Adsorption on Ni {100}J. Phys Chem C2018_cre
Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysisJ. Phys. Condens. Matter2018_cre
Ice nucleation on a corrugated surfaceJ. Am. Chem. Soc.2018_dar
Two-Dimensional Wetting of a Stepped Copper SurfacePhys. Rev. Lett.2018_dar
Solvation and aggregation of meta-aminobenzoic acid in water: density functional theory and molecular dynamics studyPharmaceutics2018_dev
A hard x-ray photoemission study of transparent conducting fluorinedoped
tin dioxide
IEEE 7th World Conference on Photovoltaic Energy Conversion2018_dos
Anharmonicity and Octahedral Tilting in Defect-Ordered Hybrid PerovskitesChem. Mater.2018_dos
Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2APL Mater.2018_dos
Cation Size and Cooperative Octahedral Tilting Effects in Vacancy-Ordered Double Perovskite SemiconductorsChem. Mater.2018_dos
Chemical Vapor Deposition of Photocatalytically Active Pure Brookite Thin filmsChem. Mater.2018_dos
Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO3ACS Energy Lett.2018_dos
Deeper Understanding of Interstitial Boron-Doped Anatase Thin Films as A Multifunctional Layer Through Theory and ExperimentJ. Phys. Chem. C2018_dos
Defect engineering of earth-abundant solar absorbers, BiSI and BiSeIChem. Mater.2018_dos
Enhanced electrical properties of antimony doped tin oxide thin films deposited via aerosol assisted chemical vapour depositionJ. Mater. Chem. C2018_dos
First-Principles Insights into Tin-Based Two-Dimensional Hybrid Halide Perovskites for PhotovoltaicsJ. Mater. Chem. A2018_dos
HAXPES-Lab: A laboratory-based Hard X-ray Photoelectron SpectrometerRev. Sci. Inst.2018_dos
Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalationPhys. Rev. B2018_dos
Phosphorus doped SnO2 thin films for transparent conducting oxide applications: synthesis, optoelectronic properties and computational modelsChem. Sci.2018_dos
Self-compensation in transparent conductor F-doped SnO2Adv. Funct. Mater.2018_dos
Low temperature ferroelectric behavior in morphotropic Pb (Zr1-xTix)O-3J. Amer. Ceram. Soc.2018_duf
Mitochondria-localising DNA-binding biscyclometalated phenyltriazole iridium(III) dipyridophenazene complexes: Syntheses and cellular imaging propertiesDalton Trans.2018_ell
Thermostatic properties of nitrate molten salts and
their solar and eutectic mixtures
Scientific Reports2018_flo
An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg3Bi2J. Mat. Chem. A2018_gre
Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid ElectrolytesChem. Mater.2018_gre
Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular DynamicsJ. Phys. Chem. Lett.2018_gre
Structural Characterization of the Li-Ion Battery Cathode Materials LiTixMn(2-x)O4 (0.2 ? x ? 1.5): A Combined Experimental 7Li NMR and First-Principles StudyChem. Mater.2018_gre
Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field DerivationJ. Phys. Chem. B2018_har
Methyl-rotation dynamics in metal–organic frameworks probed with terahertz spectroscopyChem. Commun.2018_jaz
Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methodsFaraday Discuss.2018_jaz
Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical SimulationsCryst. Growth Des.2018_jaz
Uncovering the Connection Between Low-Frequency Dynamics and Phase Transformation Phenomena in Molecular SolidsPhys. Rev. Lett.2018_jaz
A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene moleculeNanoscale2018_kim
High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesisNature Commun.2018_kim
A computational study of NaVOPO4 polymorphs as cathode materials for Na-ion batteries: Diffusion, electronic properties and cation doping behaviourJ. Phys. Chem. C2018_lee
Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn?O? spinelPhys. Rev. B2018_lee
Adsorption and desulfurization mechanism of thiophene on layered FeS (001), (011) and (111) surfaces: A DFT-D2 studyJ. Phys. Chem. C2018_lee
Bulk and surface properties of metal carbides: implications for catalysisPhys. Chem. Chem. Phys.2018_lee
Calcium phosphate deposition on planar and stepped (101) surfaces of anatase TiO2: Introducing an interatomic potential for the TiO2/Ca-PO4/water interfaceLangmuir2018_lee
CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: A Density Functional Theory StudyThe Journal of Physical Chemistry C2018_lee
Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydriteEnvironmental Science: Processes and Impacts2018_lee
Effect on the mechanical properties of type I collagen of intra-molecular lysine-arginine derived advanced glycation end-product cross-linkingJ. Biomechanics2018_lee
Hidden magnetic order in plutonium dioxide nuclear fuelPhys. Chem. Chem. Phys.2018_lee
Initial Oxygen Incorporation in the Prismatic Surfaces of Troilite FeSJ. Phys. Chem. C2018_lee
Insight into the Nature of Iron Sulfide Surfaces during the Electrochemical Hydrogen Evolution and CO? Reduction ReactionsACS Appl. Mater. Interfaces2018_lee
Reactivity of CO? on the surfaces of magnetite (Fe?O?), greigite (Fe?S?) and mackinawite (FeS)Philos. Trans. R. Soc. A Math. Phys. Eng. Sci.2018_lee
Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study Faraday Discussions2018_lee
Tuning doping and surface functionalisation of columnar oxide films for volatile organic compounds sensing: Experiments and theoryJ. Mater. Chem. A2018_lee

Hydrocarbon decomposition kinetics on the Ir(111) surface
Graphene growth by molecular beam epitaxy: an inteplay between desorption, diffusion and intercalation of elemental C species on the islandsNanoscale2018_lev
Kinetic control of molecular assembly on surfacesCommunications Chemistry (Nature)2018_lev
On-surface synthesis on a bulk insulator surfaceJ. Phys.: Cond. Matter2018_lev
Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x=1?5, 147) and monometallic Au and Ag low-energy surfacesEur. Phys. J. D2018_log
DFT-Computed Trends in the Properties of Bimetallic Precious Metal
Nanoparticles with Core@Shell Segregation
J. Phys. Chem. C2018_log
Glycerol solvates DPPC headgroups and localises in the interfacial regions of mod-el pulmonary interfaces altering bilayer structureLangmuir2018_lor
Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air–water interfacePhys. Chem. Chem. Phys.2018_lor
On the hydration structure of the pro-drug GPG-NH2 and its derivativesChem. Phys. Lett.2018_lor
On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solutionJ. Chem. Phys.2018_lor
PRODAN differentially influences its local environmentPhys. Chem. Chem. Phys.2018_lor
Proline and water stabilization of a universal two-step folding mechanism for ?-turn formation in solutionJ. Am. Chem. Soc.2018_lor
Towards optimised drug delivery: structure and composition of testosterone enan-thate in sodium dodecyl sulfate monolayersSoft Matter2018_lor
Effect of electric field on migration of defects in oxides: Vacancies and interstitials in bulk MgOPhys. Rev. B2018_mat
Micrometre-long covalent organic fibres by photoinitiated chain-growth radical polymerization on an alkali-halide surfaceNature chemistry2018_mat
Relation between image charge and potential alignment corrections for charged defects in periodic boundary conditionsJ Chem Phys2018_mat
Accuracy of electron densities obtained via Koopmans-compliant hybrid functionalsPhys. Rev. Mater. (Rapid comm.).2018_mck
Antiphase Boundaries in Truncated Octahedron-shaped Zn-doped Magnetite NanocrystalsJ. Mater. Chem. C2018_mck
Determination of the structure and properties of an edge dislocation in rutile TiO2Acta Mater.2018_mck
Does Polaronic Self-Trapping Occur at Anatase TiO2 Surfaces?J. Phys. Chem. C2018_mck
Electronic properties of {111} twin boundaries in a mixed-ion lead halide perovskite solar absorberACS Energy Lett.2018_mck
Exposure of Mass-Selected Bimetallic Pt-TiO2 to Oxygen explored using the Scanning Transmission Electron Microscopy and Density Functional TheoryRSC Adv.2018_mck
First principles investigation of titanium nanoparticle oxidationJ. Phys. Chem. C2018_mck
First principles modelling of polaron formation in TiO2 polymorphsJ. Chem. Theory Comput.2018_mck
Stability of point defects near MgO grain boundaries in FeCoB/MgO/FeCoB magnetic tunnel junctionsPhys. Rev. Mater.2018_mck
Structure and properties of a model conductive filament/host oxide interface in HfO2-based ReRAMPhys. Rev. Mater.2018_mck
Structure, electronic properties and oxygen incorporation/diffusion characteristics of the ?5 TiN(310) tilt grain boundaryJ. Appl. Phys.2018_mck
The impact of complex adatom-induced interactions in quantum spin Hall phasesPhys. Rev. B (Rapid comm.)2018_mck
Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline SurfacesJ. Chem. Phys.2018_mic
Charge transfer in trans-combretastatinsChem. Phys. Lett.2018_mon
Water Participation in Catalysis: An Atomistic Approach to Solvent Effects in the Catalytic Isomerization of Allylic AlcoholsACS Catal.2018_mon
Density functional study of carbon vacancies in titanium carbideJ. Phys. Condens Matter2018_mor
Mechanisms of reinforcement in polymer nanocompositesPhys. Chem. Chem. Phys.2018_mos
Microscopy of hydrogen and hydrogen-vacancy defect structures on graphene devicesPhys. Rev. B2018_mos
Tuning electronic properties of transition-metal dichalcogenides via defect chargeScientific Reports2018_mos
Pop-On and Pop-Off” Surface Chemistry of Alanine on Ni{111} under Elevated Hydrogen PressuresThe Journal of Physical Chemistry C2018_msa
Multiple water layers on AnO2 {111}, {110} and {100} surfaces (An = U, Pu); A computational studyJournal of Vacuum Science and Technology A2018_nik
Oxygen vacancy formation and water adsorption on reduced AnO2 {111}, {110} and {100} surfaces (An = U, Pu); a computational studyJournal of Physical Chemistry C2018_nik
Structure and Lithium-Ion Dynamics in Fluoride-Doped Cubic
Li7La3Zr2O12 (LLZO) Garnet for Li Solid-State Battery Applications
J. Phys. Chem. C2018_pan
The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO 3 layered nanostructures. A computational studyNanoscale2018_par
The critical role of hydrogen on the stability of oxy-hydroxyl defect clusters in uranium oxideJ. Mater. Chem. A2018_par
Fundamental carrier lifetime exceeding 1 ?s in Cs2AgBiBr6 double perovskiteAdv. Mater. Interfaces2018_pdb
Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs3Fe2Br9J. Mat. Chem. C2018_pdb
Electric polarisation switching in an atomically-thin binary rock salt structureNature Nanotechnology2018_per
Quantum Tunneling in Real Space: Tautomerization of Single Porphycene Molecules on the (111) Surface of Cu, Ag, and AuJ. Chem. Phys.2018_per
Chemical Bonding in Initial Building Blocks of Semiconductors: Geometrical Structures and Optical Absorption Spectra of Isolated (CdSe2)+ and (Cd2Se2)+ SpeciesJ. Chem. Phys.2018_roy
Application of a Parallel Genetic Algorithm to the Global Optimization of Medium-sized Au-Pd Sub-nanometre ClustersEur. Phys. J. B2018_roy
Effect of Palladium Doping on the Stability and Fragmentation Patterns of Cationic Gold ClustersPhys. Rev. A2018_roy
First principles global optimization of metal clusters and nanoalloysAdv. Phys. X2018_roy
Modelling Free and Oxide-supported Nanoalloy Catalysts: Comparison of Bulk-immiscible Pd-Ir and Au-Rh Systems and Influence of a TiO2 SupportFaraday Discussions2018_roy
Pentameric PdAu and PdPt nanoparticles on the MgO(1 0 0)
surface and their CO and O2 adsorption properties
Eur. Phys. J. B2018_roy
Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph predictionCrystEngComm2018_sal
Successful Computationally Directed Templating of Metastable Pharmaceutical PolymorphsCryst. Growth Des.2018_sal
Identification of oxide defects in semiconductor devices: A systematic approach linking DFT to rate equations and experimental evidenceMicroelectronics Reliability2018_shl
Intrinsic charge trapping in amorphous oxide films: status and challengesJ. Phys.: Condens. Matter2018_shl
Intrinsic electron trapping in amorphous oxidesNanotech2018_shl
Recombination defects at the 4H-SiC/SiO2 interface investigated with electrically detected magnetic resonance and ab initio calculationsJour. App. Phys.2018_shl
Structure and Properties of Intrinsic and Extrinsic Defects in Black PhosphorusNanoscale2018_shl
Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodidePNAS2018_ske
Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic?Inorganic Perovskite [CH3NH3]PbBr3Chemistry of Materials2018_ske
Thermodynamically accessible titanium clusters TiN, N=2-32 Phys. Chem. Chem. Phys.2018_smw
Ab initio computer simulations of non-equilibrium radiation-induced cascades in amorphous Ge2Sb2Te5J. Phys.: Condens. Matter2018_sre
Modelling the phase-change memory material, Ge2Sb2Te5, with a machine-learned interatomic potentialJ. Phys. Chem. B2018_sre
Origin of radiation tolerance in amorphous Ge2Sb2Te5 phase-change random-access memory materialPNAS2018_sre
Similarity Between Amorphous and Crystalline Phases: The Case of TiO2J. Phys. Chem. Lett.2018_sre
Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowingAppl. Phys. Lett.2018_wal
Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaNAppl. Phys. Lett.2018_wal
Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductorsJ. Appl. Phys.2018_wal
Mechanistic Insights into Selective Oxidation of Polyaromatic Compounds using RICO ChemistryChemistry – A European Journal2018_wil
Self-consistent hybrid functional calculations: Implications for structural, electronic, and optical properties of oxide semiconductorsNano. Res. Lett.2017_bjm
Cysteine linkages accelerate electron flow through tetra-heme protein STCJ. Am. Chem. Soc.2017_blu
Detailed balance, internal consistency and energy conservation in fragment orbital-based surface hoppingJ. Chem. Phys.2017_blu
Electronic couplings for charge transfer across molecule/metal and molecule/semiconductor interfaces: performance of the projector operator-based diabatization approachJ. Phys. Chem. C2017_blu
Improving the performance of hybrid functional-based molecular dynamics simulation through screening of Hartree-Fock exchange forcesJ. Chem. Theor. Comput.2017_blu
Structure and dynamics at a complex hematite-water interfaceJ. Am. Chem. Soc.2017_blu
A computational study of the heterogeneous synthesis of hydrazine on Co3Mo3NCatal. Lett.2017_cat
DFT-D3 study of molecular N2 and H2 activation on Ta3N5 (100), (010) and (001) surfacesPhys. Chem. Chem. Phys.2017_cat
A new potential for methyl ammonium lead iodidePhys. Chem. Chem. Phys.2017_clf
Phonon-glass electron-crystal Behaviour by A site Disorder in n-Type Thermoelectric OxidesEnergy Environ. Sci.2017_cor
Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigationActa Crystallographica B2017_cre
Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutionsJ. Mater. Chem. A2017_cre
Unsupported trimetallic Ni(Co)-Mo-W sulphide catalysts prepared from mixed oxides: Characterisation and catalytic tests for simultaneous tetralin HDA and dibenzothiophene HDS reactionsCatalysis Today2017_cre
Accelerated discovery of two crystal structure types in a complex inorganic phase fieldNature2017_dar
Chiral segregation driven by a dynamical response of the adsorption footprint to the local adsorption environment: bitartrate on Cu(110)Phys. Chem. Chem. Phys.2017_dar
Functional materials discovery using energy-structure-function mapsNature2017_day
Reticular synthesis of porous molecular 1D nanotubes and 3D networksNature Chemistry2017_day
A Computational and Experimental Study of Ta2O5 Thin FilmsJ. Phys. Chem. C2017_dos
Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu3NPhys. Rev. B.2017_dos
Chemical Vapor Deposition Synthesis and Optical Properties of Nb2O5 Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band GapsACS Appl. Mater. Int.2017_dos
Core-Levels, Band Alignments, and Valence Band States in CuSbS2 for solar cell applicationsACS Appl. Mater. Interf.2017_dos
Electronic and Defect Properties of (CH3NH3)2Pb(SCN)2I2 Analogues for Photovoltaic ApplicationsJ. Mater. Chem. A2017_dos
Engineering Valence Band Dispersion for High Mobility P-Type SemiconductorsChem. Mater.2017_dos
Evidence and effect of photogenerated charge transfer for enhanced photocatalysis in WO3/TiO2 heterojunction films: a computational and experimental study,Adv. Funct. Mater.2017_dos
Exploring the PbS-Bi2S3 series for next generation energy conversion materialsChem. Mater.2017_dos
Ising-like antiferromagnetism on the octahedral sublattice of a cobalt-containing garnet and the potential for quantum criticalityPhys. Rev. B2017_dos
Narrow-band anisotropic electronic structure of ReS2Phys. Rev. B2017_dos
Transparent conducting n-type ZnO:Sc – synthesis, optoelectronic properties and theoretical insightJ. Mater. Chem. C2017_dos
Vibronic Structure in the Room Temperature Photoluminescence of the Halide Perovskite Cs3Bi2Br9Inorg. Chem.2017_dos
Dislocation loop formation by swift heavy ion irradiation of metals
J. Phys.: Condens. Matter2017_duf
Improving the Functional Control of Aged Ferroelectrics Using Insights from Atomistic Modeling
Phys. Rev. Lett.2017_duf
Novel high-temperature ferroelectric domain morphology in PbTiO3 ultrathin films
Phys. Chem. Chem. Phys.2017_duf
Investigation of a new bis(carboxylate)triazole-based anchoring ligand for dye-sensitised solar cell chromophore complexesDalton Trans.2017_ell
New cyclometalated iridium(III) dye chromophore complexes for n-type dye-sensitised solar cellsInorg. Chim. Acta2017_ell
New cyclometalated iridium(III) dye chromophore complexes for p-type dye-sensitised solar cellsDyes & Pigments2017_ell
Theoretical Illumination of Highly Original Photoreactive 3MC States and the Mechanism of the Photochemistry of Ru(II) Tris(bidentate) ComplexesPhys. Chem. Chem. Phys.2017_ell
A systematic study of 25Mg NMR in paramagnetic transition metal oxides: applications to Mg-ion battery materialsPhys. Chem. Chem. Phys.2017_gre
DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solidsPhys. Rev. B2017_gre
Metal–Organic Nanosheets Formed via Defect-Mediated Transformation of a Hafnium Metal–Organic FrameworkJ. Am. Chem. Soc.2017_gre
Structural simplicity as a restraint on the structure of amorphous siliconPhys. Rev. B2017_gre
Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V6O13Chem. Mater.2017_gre
Atomic structure of Mg-based metallic glasses from molecular dynamics and neutron diffractionPhys. Chem. Chem. Phys.2017_jam
Effect of strontium inclusion on the bioactivity of phosphate-based glassesJ. Mat. Sci.2017_jam
The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisationPhys. Chem. Chem. Phys.2017_jaz
Computational Screening of Porous Organic Molecules for Xenon/ Krypton SeparationJ. Phys. Chem. C2017_kim
Emergent Properties of an Organic Semiconductor Driven by its Molecular ChiralityACS Nano2017_kim
Reticular synthesis of porous molecular 1D nanotubes and 3D networksNature Chemistry2017_kim
Topological landscapes of porous organic cagesNanoscale2017_kim
Direct links between dynamical, thermodynamic, and structural properties of liquids:Modeling resultsPhys. Rev. E2017_kos
Supercritical Grüneisen parameter and its universality at the Frenkel linePhys. Rev. E2017_kos
Emergence and Evolution of thekGap in Spectra of Liquid and Supercritical StatesPhys. Rev. Lett.2017_kos
A Computational Study of the Electronic Properties, Ionic Conduction, and Thermal Expansion of Sm1-xAxCoO3 and Sm1-xAxCoO3-x/2 (A=Ba2+, Ca2+, Sr2+, and x=0.25, 0.5) as Intermediate Temperature SOFC CathodesPhys. Chem. Chem. Phys.2017_lee
A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surfacePhys. Chem. Chem. Phys.2017_lee
Density functional theory study of the zeolite-mediated
tautomerization of phenol and catechol
Mol. Catal.2017_lee
Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) SurfaceFuel Cells - From Fundamentals to Systems2017_lee
Detection of Posner’s clusters during calcium phosphate nucleation: a molecular dynamics studyJ. Mater. Chem. B2017_lee
DFT+U study of the structures and properties of the actinide dioxidesJ. Nucl. Mater2017_lee
Effect of strontium inclusion on the bioactivity of phosphate-based glassesJ. Mater. Sci.2017_lee
Micro-kinetic simulations of the catalytic decomposition of hydrazine on the Cu(111) surfaceFaraday Discuss.2017_lee
Modeling of complex interfaces: Gadolinium-doped ceria in contact with yttria-stabilized zirconiaJournal of American Ceramic Society2017_lee
Molecular dynamics simulations of hydroxyapatite nanopores in contact with electrolyte solutions: The effect of nanoconfinement and solvated ions on the surface reactivity and the structural, dynamical and vibrational properties of waterCrystals2017_lee
Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)Phys. Chem. Chem. Phys.2017_lee
Periodic modeling of zeolite Ti-LTAJ. Chem. Phys.2017_lee
Phase stability and thermodynamic properties of FeS polymorphsJ. Phys. Chem. Solids2017_lee
Selective hydrogenation of CO on Fe3S4(111): A computational studyFaraday Discuss.2017_lee
Structures and properties of As(OH)3 adsorption complexes on hydrated mackinawite (FeS) surfaces: A DFT-D2 studyEnv. Sci. & Technology2017_lee
Ethylene Dissociation on Ni3Al (111)J. Phys. Chem. C2017_lev
Mechanism of covalent dimerisation on a bulk insulator surfaceJ. Phys. Chem. C2017_lev
First-principles multiscale modelling of charged adsorbates on doped graphene2D Materials2017_lis
Spatially resolving density-dependent screening around a single charged atom in graphenePhys. Rev. B2017_lis
Tuning the Double Layer of Graphene Oxide
through Phosphorus Doping for Enhanced
ACS Energy Letters2017_lis
Magnetic coupling constants for MnO as calculated using hybrid density functional theoryChem. Phys. Lett.2017_log
On the hydration and conformation of cocaine in solutionChem. Phys. Lett.2017_lor
Salt interactions in solution prevent urea from direct association with a peptide backboneJ. Phys. Chem. B2017_lor
Atomic structure and electronic properties of MgO grain boundaries in tunnelling magnetoresistive devices7Scientific Reports2017_mck
Crystal structure and anti-site boundary defect characterisation in Cu2ZnSnSe4J. Mater. Chem. A2017_mck
Communication: Truncated non-bonded potentials can yield unphysical
behavior in molecular dynamics simulations of interfaces
J. Chem. Phys.2017_mic
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleationNat. Comm.2017_mic
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on MetalsPhys. Rev. Lett.2017_mic
What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfacesPhys. Rev. B2017_mic
Structure and lattice dynamics of the wide band gap semiconductors MgSiN2 and MgGeN2J. Appl. Phys.2017_mor
First-principles multiscale modelling of charged adsorbates on doped graphene2D Materials2017_mos
Molecular Simulation of Gas Solubility in Nitrile Butadiene RubberJ. Phys. Chem. B2017_mos
Spatially resolving density-dependent screening around a single charged atom in graphenePhys. Rev. B2017_mos
The Dynamics of Benzene on Cu(111): a Combined Helium Spin Echo and Dispersion-Corrected DFT Study into the Diffusion of Physisorbed Aromatics on Metal SurfacesFaraday Discussion2017_msa
Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphiteCarbon2017_msa
Electronic Structure and Charge Transfer in the TiO2 Rutile (110)/Graphene Composite Using Hybrid DFT CalculationsJ. Phys. Chem. C2017_nat
Water Adsorption on AnO2 {111}, {110} and {100} Surfaces (An = U and Pu); A Density Functional Theory + U StudyJournal of Physical Chemistry C2017_nik
A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensorNature Comm.2017_par
Carbonation of Hydrous Materials at the Molecular Level: A Time of
Flight-Secondary Ion Mass Spectrometry, Raman and Density
Functional Theory Study
Cryst. Growth Des.2017_par
Exploring Structure-Property Relationships of Silver 4-(Phenylethynyl)pyridine ComplexesEur. J. Inorg. Chem.2017_par
Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transportPhys. Chem. Chem. Phys.2017_par
Structural, Electronic, and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon InterfacesChem. Mater.2017_par
Structure and Properties of Some Layered U2O5 Phases: A Density
Functional Theory Study
Inorg. Chem.2017_par
Am]Mn(H2POO)3: A New Family of Hybrid Perovskites Based on the Hypophosphite LigandJACS2017_pdb
Controlling Ag diffusion in ZnO by donor doping: A first principles studyActa Materialia2017_pdb
Desorption of CO from individual ruthenium porphyrin molecules on a copper surface via an inelastic tunnelling processChem. Commun.2017_per
Direct observation of double hydrogen transfer via quantum tunneling in a single porphycene molecule on a Ag(110) surfaceJournal of American Chemical Society2017_per
How Inter- and Intramolecular Processes Dictate Aggregation-Induced Emission in Crystals Undergoing Excited-State Proton TransferJ. Phys. Chem. Lett.2017_rco
A DFT Study of Molecular Adsorption on Titania-supported AuRh NanoalloysComput. Theor. Chem.2017_roy
DFT Global Optimization of Gas-Phase Subnanometer Ru-Pt ClustersJ. Phys. Chem. C2017_roy
DFT Study of the Structure, Chemical Ordering and Molecular Adsorption of Pd-Ir NanoalloysPhys. Chem. Chem. Phys.2017_roy
Study of the Stability of Small AuRh Clusters Found by a Genetic Algorithm MethodologyComp. Theor. Chem.2017_roy
Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer SeparationCryst. Growth Des.2017_sal
A mechanism for Frenkel defect creation in amorphous SiO2 facilitated by electron injectionNanotech2017_shl
A microscopic mechanism of dielectric breakdown in SiO2 films: An insight from multi-scale modelingJ. App. Phys2017_shl
Calculating free energies of organic molecules on insulating substratesBeilstein J. Nanotech.2017_shl
Defect creation in amorphous HfO2 facilitated by hole and electron injectionMicroelectronic Engineering2017_shl
Diffusion and aggregation of oxygen vacancies in amorphous silicaJ. Phys.: Condens. Matter2017_shl
Hole trapping in amorphous HfO2 and Al2O3 as a source of positive chargingMicroelectronic Engineering2017_shl
Influence of ions on two-dimensional and three-dimensional atomic force microscopy at fluorite-water interfacesNANOTECHNOLOGY2017_shl
Interactions of hydrogen with amorphous hafnium oxidePhys. Rev. B2017_shl
Intrinsic resistance switching in amorphous silicon oxide for high performance SiOx ReRAM devicesMicroelectron. Eng.2017_shl
Intrinsic Resistance Switching in Amorphous Silicon Suboxides: The Role of Columnar MicrostructureSci Rep.2017_shl
Morphology and Growth Mechanisms of Self-Assembled Films on Insulating Substrates: Role of Molecular Flexibility and EntropyJ. Phys. Chem. C2017_shl
Theoretical modeling of charge trapping in crystalline and amorphous Al2O3J Phys Condens Matter.2017_shl
Strain engineering of H/transition metal systemsSurf. Sci.2017_shu
An efficient genetic algorithm for structure prediction at the nanoscaleNanoscale2017_smw
Structure prediction of (BaO)n nanoclusters for n <= 24 evolutionary algorithmComp.and Theortical Chem.2017_smw
The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisationPhys. Chem. Chem. Phys.2017_sre
Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic FrameworkPhys. Rev. Lett.2017_tan
Anharmonic Origin of Giant Thermal Displacements in the Metal–Organic Framework UiO-67
J. Phys. Chem. C2017_wal
Chemical and Lattice Stability of the Tin SulfidesJ. Phys. Chem. C2017_wal
Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2J. Mater. Chem. A2017_wal
Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical DesignChem. Mater.2017_wal
H-Centre and V-Centre Defects in Hybrid Halide PerovskitesACS Energy Lett.2017_wal
Quantifying Thermal Disorder in Metal-Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate PerovskitesJ. Phys. Chem. C2017_wal
Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I)J. Phys. Chem. Lett.2017_wal
The effect of ring size on the selective carboxylation of cycloalkene oxidesCatal. Sci. Technol.2017_wil
pH-Directed Aggregation to Control Photoconductivity in Self-Assembled Perylene BisimidesChem2017_zwi
Validating a Density Functional Theory Approach for Predicting the Redox Potentials Associated with Charge Carriers and Excitons in Polymeric PhotocatalystsJ. Phys. Chem. C2017_zwi
Influence of Rotational Distortions on Li+ and Na+-Intercalation in Anti-NASICON Fe2(MoO4)3Chem. Mater2016_bjm
Lithium-ion conductivity in Li6Y(BO3)3: a thermally and electrochemically robust solid electrolyteJ. Mater. Chem. A2016_bjm
Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry: a DFT Study of Lithium Titanate Spinel SurfacesJ. Mater. Chem A2016_bjm
Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) LevelJ. Chem. Theor. Comput.2016_blu
Fast interconversion of hydrogen bonding at the hematite(001)-liquid water interfaceJ. Phys. Chem. Lett.2016_blu
Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamicsJ. Phys.: Condens. Matter2016_blu
Mechanism of O2 diffusion and reduction in FeFe hydrogenaseNat. Chem2016_blu
Adsorption of formate species on Cu(h,k,l) low index surfacesSurface Science2016_cat
Band gap reduction in InNxSb1-x alloys: Optical absorption, k.P modeling, and density functional theoryAppl. Phys. Lett.2016_cat
Defects and Oxide Ion Migration in the Solid Oxide Fuel Cell Cathode Material LaFeO3Chem. Mater.2016_cat
Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MMPhys. Stat. Solidi A2016_cat
DFT-D3 study of molecular N2 and H2 activation on Co3Mo3N surfacesJ. Phys. Chem. C2016_cat
Nonstoichiomety and Weyl fermionic behavior in TaAsPhys. Rev. B2016_cat
Room Tempera ture Methox ylati on in Zeoli tes: In sight into a Key
Step of the Metha nol -to- Hydroc arbons Process
Chem. Comm.2016_cat
Role of configurational entropy in body-centred cubic or face-centred
cubic phase formation in high entropy alloys
Scripta Materialia2016_clf
Ferrous Iron Binding Key to Mms6 Magnetite Biomineralisation: A Mechanistic Study to Understand Magnetite Formation Using pH Titration and NMR Spectroscopy.Chemistry - A European Journal2016_coo
Adsorption of Methyl Acetoacetate at Ni{111}: Experiment and TheoryJ. Phys. Chem. C2016_cre
Critical Role of Dynamic Flexibility in Ge?Containing Zeolites: Impact on DiffusionChem. Eur. J.2016_cre
Electron and phonon transport in shandite-structured Ni3Sn2S2Phys. Rev. B2016_cre
Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate FrameworksAngew. Chem. Int. Ed.2016_cre
Modelling a Linker Mix?and?Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate FrameworksAngew. Chem. Int. Ed.2016_cre
Quantitative Structure of an Acetate Dye Molecule Analogue at the TiO2–Acetic Acid InterfaceJ. Phys. Chem. C2016_cre
Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystalsPhys. Chem. Chem. Phys.2016_day
Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift PredictionsCryst. Growth Des.2016_day
Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMRSoft Matter2016_day
Periodic vs. Molecular Cluster Approaches to Resolving Glass Structure and Properties: Anorthite a Case StudyJ. Non-Cryst. Solids2016_dev
Simulations reveal the role of composition into the predisposed flexibility of bioactive glass ionomer cementsPhys. Chem. Chem. Phys.2016_dev
The role of solvent in the self-assembly of m-aminobenzoic acid: a density functional theory and molecular dynamics studyCrystEngComm2016_dev
An Assessment of Silver Copper Sulphides for Photovoltaic Applications: Theoretical and Experimental InsightsJ. Mater. Chem. A2016_dos
Assessing the potential of Mg-doped Cr2O3 as a novel p-type transparent conducting oxideJ. Phys.: Condens. Matter2016_dos
Band gap and work function tailoring of SnO2 for improved transparent conducting ability in photovoltaicsJ. Mater. Chem. C2016_dos
Bismuth Oxyhalides: Synthesis, Structure and Photoelectrochemical ActivityChem. Sci.2016_dos
Can Pb-free Halide Double Perovskites Support High-efficiency Solar Cells?ACS Energy Lett.2016_dos
Defect Tolerance to Intolerance in the Vacancy Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6J. Amer. Chem. Soc.2016_dos
Direct observation of electrostatically driven band gap renormalization in a degenerate perovskite transparent conducting oxidePhys. Rev. Lett.2016_dos
Hybrid Organic–Inorganic Coordination Complexes as Tunable Optical Response MaterialsInorg. Chem.2016_dos
Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr and BiOIChem. Mater.2016_dos
Lithium-ion conductivity in Li6Y(BO3)3: a thermally and electrochemically robust solid electrolyteJ. Mater. Chem. A2016_dos
Modelling potential photovoltaic absorbers Cu3 MCh 4 (M??=??V, Nb, Ta; Ch??=??S, Se, Te) using density functional theoryJ. Phys.: Condens. Matter2016_dos
Pilot-Scale Continuous Synthesis of a Vanadium-Doped LiFePO4/C Nanocomposite High-Rate Cathode for Li-Ion BatteriesJ. Power Sources2016_dos
Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materialsJ. Mater. Chem. A2016_dos
Single Step Solution Processed GaAs Thin Films from GaMe3 and tBuAsH2 Under Ambient PressureJ. Phys. Chem. C2016_dos
Single-Source Precursor Approach to Aerosol Assisted Chemical Vapour Deposition of Indium Arsenide Thin FilmsJ. Mater. Chem. C2016_dos
Spatial Electron-hole Separation in a One Dimensional Hybrid Organic-Inorganic Lead IodideSci. Rep.2016_dos
The role of Ni as dopant in Cr2O3: a high figure of merit p-type TCOJ. Mater. Chem. C2016_dos
The stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strainPhys. Rev. B2016_dos

Contribution of electronic excitation to the structural evolution of ultrafast laser-irradiated tungsten nanofilms
Phys. Rev.B.2016_duf

Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations
Phys. Chem. Chem. Phys.2016_duf
Contribution of electronic excitation to the structural evolution of ultrafast laser-irradiated tungsten nanofilmsPhys. Rev. B2016_duf
The influence of the electronic specific heat on swift heavy ion irradiation simulations of silicon. J.Phys. Cond. Matter2016_duf
Hybrid cyclometalated iridium coumarin complex as a sensitiser of both n- and p-type DSSCsEur. J. Inorg. Chem.2016_ell
Luminescent osmium(II) bi-1,2,3-triazol-4-yl complexes: photophysical characterisation and application in light-emitting electrochemical cellsDalton Trans.2016_ell
Photochemistry of [Ru(pytz)(btz)2]2+ and characterisation of a ?1-btz ligand-loss intermediateInorg. Chem.2016_ell
TowardsWater Soluble Mitochondria-Targeting Theranostic Osmium(II) Triazole-Based ComplexesMolecules2016_ell
Ab initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic LimitPhys. Rev. Lett.2016_fou
Accurate exchange-correlation energies for the warm dense electron gasPhys. Rev. Lett.2016_fou
Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT CalculationsChem. Mater.2016_gre
Insights into the Nature and Evolution upon Electrochemical Cycling of Planar Defects in the ?-NaMnO2 Na-Ion Battery Cathode: An NMR and First-Principles Density Functional Theory ApproachChem. Mater.2016_gre
Preventing Structural Rearrangements on Battery Cycling: A First-Principles Investigation of the Effect of Dopants on the Migration Barriers in Layered Li0.5MnO2J. Phys. Chem. C2016_gre
Probing Oxide-Ion Mobility in the Mixed Ionic–Electronic Conductor La2NiO4+? by Solid-State 17O MAS NMR SpectroscopyJ. Am. Chem. Soc.2016_gre
Protein Sequences Bound to Mineral Surfaces Persist into Deep TimeeLife2016_har
Using simulation to understand the structure and properties of hydrated amorphous calcium carbonateCrystEngComm2016_har
Atomistic Insights into the Oriented Attachment of Tunnel-Based Oxide Nanostructures

ACS Nano2016_isl
Feeling the strain: enhancing ionic transport in olivine phosphate cathodes for Li- and Na-ion batteries through strain effects

J. Mater. Chem. A2016_isl
Lattice strain effects on doping, hydration and proton transport in scheelite-type electrolytes for solid oxide fuel cellsPhys. Chem. Chem. Phys2016_isl
Lithium Extraction Mechanism in Li-Rich Li2MnO3 Involving Oxygen Hole Formation and DimerizationChem. Mater.2016_isl
Na2CoSiO4 as a cathode material for sodium-ion batteries: structure, electrochemistry and diffusion pathwaysPhys. Chem. Chem. Phys.2016_isl
The Influence of Large Cations on the Electrochemical Properties of Tunnel-Structured Metal OxideNature Commun2016_isl
Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivityJ. Non-Cryst. Sols.2016_jam
Amine Molecular Cages as Supramolecular Fluorescent Explosive Sensors: A Computational PerspectiveJ. Phys. Chem. B2016_kim
Photoelectrochemistry: Enhanced Photoresponse of FeS2 Films: The Role of Marcasite–Pyrite Phase Junctions.Advanced Materials2016_lee
A combined EXAFS, XRD, DRIFTS and DFT study of nano copper-based catalysts for CO2 hydrogenationACS Catalysis2016_lee
A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxideJ. Nucl. Mater.2016_lee
A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3J. Chem. Phys.2016_lee
Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cellsJ. Chem. Phys.2016_lee
Calcium Phosphate Prenucleation Complexes in Water by Means of ab Initio Molecular Dynamics SimulationsCryst. Growth Des.2016_lee
Catalytic water dissociation by greigite Fe3S4 surfaces: density functional theory studyProc. Royal Soc. A2016_lee
CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+ U StudyJ. Phys. Chem. C2016_lee
Density Functional Theory Study of the Adsorption Behaviour of CO2 on Cu2O SurfacesJ. Chem. Phys.2016_lee
Density functional theory study of the interaction of H2O, CO2 and CO with the ZrO2 (111), Ni/ZrO2 (111), YSZ (111) and Ni/YSZ (111) surfacesSurf. Sc.2016_lee
DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the
Internal and External Surfaces of Zeolite MFI
J. Phys. Chem. C2016_lee
DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)
J. Chem. Phys.2016_lee
DFT-D2 study of the adsorption and dissociation of water on clean and oxygen-covered {001} and {011} surfaces of Mackinawite (FeS). J. Phys. Chem. C2016_lee
Early Oxidation Processes on the Greigite Fe?S?(001) Surface by Water: A Density Functional Theory StudyJ. Phys. Chem. C.2016_lee
Intra-molecular lysine-arginine derived advanced glycation end-product cross-linking in type I collagen: A molecular dynamics simulation studyBiophys. Chem,2016_lee
Enhanced Photoresponse of FeS2 Films - The Role of Marcasite–Pyrite Phase Junctions.Advanced Materials2016_lee
Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathwaysFaraday Discuss.2016_lee
Mechanistic insights into the Cu(I) Oxide-catalyzed conversion of CO2 to fuels and chemicals: A DFT ApproachJournal of CO2 Utilization2016_lee
Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption - a first-principles DFT-D2 studyPhys. Chem. Chem. Phys.2016_lee
Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterersNanoscale2016_leo
Driving forces for covalent assembly of porphyrins by selective C-H bond activation and intermolecular coupling on a copper surface
Ethylene decomposition on Ir(111): initial path to graphene formationPhys. Chem. Chem. Phys.2016_lev
Increasing the templating effect on a bulk insulator surface: from a kinetically trapped to a thermodynamically more stable structureJ. Phys. Chem. C2016_lev
Dispersion and line shape of plasmon satellites in one, two, and three dimensionsPhys. Rev. B2016_lis
Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional DesignJ. Phys. Chem. Lett2016_log
Modelling metal centres, acid sites and reaction mechanisms in microporous catalystsFaraday Discuss.2016_log
Modelling the chemistry of Mn-doped MgO for bulk and (100) surfacesPhys. Chem. Chem. Phys.2016_log
Atomic scale insights into urea-peptide interactions in solutionPhys. Chem. Chem. Phys.2016_lor
Comparative atomic-scale hydration of the ceramide and phosphocholine head group in solution and bilayer environmentsJ. Chem. Phys.2016_lor
Specific effects of monovalent counterions on the structural and interfacial properties of dodecyl sulfate monolayersPhys. Chem. Chem. Phys.2016_lor
A relationship between three-dimensional surface hydration structures and force distribution measured by atomic force microscopyNanoscale2016_mat
Engineering Polarons at a Metal Oxide SurfacePhys. Rev. Lett.2016_mat
Atomic and electronic structure of twin growth defects in magnetiteSci. Rep.2016_mck
Atomic-Scale Structure and Local Chemistry of CoFeB-MgO Magnetic Tunnel JunctionsNano. Lett.2016_mck
Effect of polaronic charge transfer on band alignment at the Cu/TiO2 interfacePhys. Rev. B2016_mck
Origin of Differences in the Excess Volume of Copper and Nickel Grain BoundariesActa Mater.2016_mck
Polar Spinel-Perovskite Interfaces: an atomistic study of Fe3O4(111)/SrTiO3(111) structure and functionalitySci. Rep.2016_mck
Atomic-Scale Picture of the Composition, Decay, and Oxidation of Two-Dimensional Radioactive FilmsACS Nano2016_mic
Can Ice-like Structures Form on Non Ice-like Substrates? The Example of the K-feldspar MicroclineJ. Phys. Chem. C2016_mic
Fast diffusion of water nanodroplets on grapheneNature Materials2016_mic
Ice formation on kaolinite: Insights from molecular dynamics simulationsJ. Chem. Phys.2016_mic
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base PairsJ. Phys. Chem. Lett.2016_mic
Radiation damage in X-ray crystallography: a quantum mechanical study of photoinduced defect formation in beeswax-analogue n-eicosane crystalsTheor. Chem. Acc.2016_mon
Band gap bowing in NixMg1?xOSci. Rep.2016_mor
Electronic structure of the high and low pressure polymorphs of MgSiN2Mater. Res. Express2016_mor
Molecular Model for HNBR with Tunable Cross-Link DensityJ. Phys. Chem. B2016_mos
Ballistic Diffusion in Polyaromatic Hydrocarbons on GraphiteJ. Phys. Chem. Lett.2016_msa
Mass Transport in Surface Diffusion of van der Waals Bonded Systems: Boosted by Rotations?J. Phys. Chem. Lett.2016_msa
Quasielastic neutron scattering measurements and ab initio MD-simulations on single ion motions in molten NaFThe Journal of Chemical Physics2016_muk
Electronic structure of bulk AnO2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO2 and PuO2 from hybrid density functional theory within the periodic electrostatic embedded cluster methodJ. Nuc. Mat.2016_nik
Ionic adsorption on the brucite (0001) surface: a periodic electrostatic embedded cluster method studyJ. Chem. Phys.2016_nik
An experimental and computational study to resolve the composition of dolomitic limeRSC Adv.2016_par
Ba6-3xNd8+2xTi18O54 Tungsten Bronze: A New High-Temperature n-Type Oxide ThermoelectricJ. Electronic. Mater.2016_par
Nanostructuring perovskite oxides: the impact of SrTiO3 nanocube 3D self-assembly on thermal conductivityRSC Adv.2016_par
Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt OxidesChem. Mater.2016_par
Tungsten Bronze Barium Neodymium Titanate (Ba6–3nNd8+2nTi18O54): An Intrinsic Nanostructured Material and Its Defect DistributionInorg. Chem.2016_par
Force-induced tautomerization in a single moleculeNature Chemistry2016_per
A Comparative Study of AumRhn (4 <= m+n <= 6) Clusters in the Gas Phase Versus Deposited on (100) MgOPhys. Chem. Chem. Phys.2016_roy
A DFT Study of Molecular Adsorption on Au-Rh NanoalloysCat. Sci. Technol.2016_roy
Application of a Parallel Genetic Algorithm to the Global Optimization of Gas-Phase and Supported Gold-Iridium Sub-NanoalloysJ. Phys. Chem. C2016_roy
Charge and Compositional Effects on the 2D-3D Transition in Octameric AgAu ClustersZ. Phys. Chem.2016_roy
DFT Global Optimisation of Gas-phase and MgO-supported Sub-nanometre AuPd ClustersPhys. Chem. Chem. Phys.2016_roy
Global Optimization of Small Bimetallic Pd-Co Binary Nanoalloy Clusters: A Genetic Algorithm Approach at the DFT LevelPhys. Chem. Chem. Phys.2016_roy
Structural Evolution and Metallicity of Lead ClustersNanoscale2016_roy
Understanding and Controlling the Structure and Segregation Behaviour of AuRh NanocatalystsSci. Rep.2016_roy
Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphsChem. Commun.2016_sal
A mechanism for Frenkel defect creation in amorphous SiO2 facilitated by electron injectionNanotechnology2016_shl
Calculating the Entropy of Adsorption of Organic Molecules at Insulating SurfacesJPCC2016_shl
Deep electron and hole polarons and bipolarons in amorphous oxidePhys. Rev. B2016_shl
Intrinsic electron traps in atomic-layer deposited HfO2 insulatorsAppl. Phys. Lett.2016_shl
Nanoscale Transformations in Metastable, Amorphous, Silicon-Rich SilicaAdv. Materials2016_shl
Recombination centers in 4H-SiC investigated by electrically detected magnetic resonance and ab initio modelingJ. Appl. Phys.2016_shl
Role of hydrogen in volatile behaviour of defects in SiO2-based electronic devicesProc. Royal Soc. A2016_shl
Spectroscopic properties of oxygen vacancies in LaAlO3Phys. Rev. B2016_shl
Structure and luminescence of intrinsic localized states in sodium silicate glassesPhys. Rev. B2016_shl
Non-linear modelling of the effects of strain on transition metal surfacesChem. Phys. Letts.2016_shu
Strain Engineering of the CeNi5 SystemMagnetochemistry2016_shu
Double bubble secondary building units used as a structural motif for enhanced electron–hole separation in solidsMaterials Science in Semiconductor Processing2016_sok
A general forcefield for accurate phonon properties of metal-organic frameworksPhys. Chem. Chem. Phys2016_wal
Band Alignments, Valence Bands and Core Levels in the Tin Sulfides SnS, SnS2 and Sn2S3: Experiment and TheoryChem. Mater.2016_wal
Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectraTalanta2016_wal
Experimental and Theoretical Investigation for Level of Conjugation in Carbazole-based Precursors and their Mono-, Di- and Polynuclear Pt(II) ComplexesInorg. Chem.2016_wal
Phonon anharmonicity, lifetimes and thermal transport in CH3NH3PbI3 from many-body perturbation theoryPhys. Rev. B2016_wal
Thermodynamic Origin of Photoinstability in the CH3NH3Pb (I1–x Br x) 3 Hybrid Halide Perovskite AlloyJ. Phys. Chem. Lett.2016_wal
Modelling potential photovoltaic absorbers Cu3 MCh 4 (M??=??V, Nb, Ta; Ch??=??S, Se, Te) using density functional theory
J. Phys. Condens. Matter2016_wat
CO adsorption over Pd nanoparticles: A general framework for IR simulations on nanoparticlesSurf. Sci.2016_wil

Controlling Visible Light Driven Photoconductivity in Self-Assembled Perylene Bisimide Structures
J. Phys. Chem. C2016_zwi
Amine Molecular Cages as Supramolecular Fluorescent Explosive
Sensors: A Computational Perspective
J. Phys. Chem. B2016_zwi
Visible-Light-Driven Hydrogen Evolution Using Planarized Conjugated Polymer PhotocatalystsAngew. Chem. Int. Ed.2016_zwi
Contradistinct Thermoresponsive Behavior of Isostructural MIL-53 Type Metal?Organic Frameworks by Modifying the Framework Inorganic Anion Chem. Mater.2015_ben
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.Phys. Chem. Chem. Phys2015_blu
First principles modeling of electron tunneling between defects in m-HfO2Microelectronic Engineering2015_blu
Flavin binding to the deca-heme cytochrome MtrC: Insights from computational molecular simulationBiophys. J.2015_blu
Identification of Mutation Hot-Spots for Substrate Diffusion in ProteinsJ. Chem. Theory Comput.2015_blu
Buckeridge et al. ReplyPhys. Rev. Lett.2015_cat
Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metalsPhys. Rev. Lett.2015_cat
Morphological Features and Band Bending at Non-Polar Surfaces of ZnOJournal of Physical Chemistry C2015_cat
Nitrogen Activation in a Mars – van Krevelen Mechanism for Ammonia Synthesis on Co3Mo3NJ. Phys. Chem. C2015_cat
Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local CoordinationChem. Mater.2015_cat
Phage display selected magnetite interacting
Adhirons for shape controlled nanoparticle
Chemical Science2015_coo
Importance of anisotropic Coulomb interaction in LaMnO3Phys. Rev. B2015_cor
Adsorption of organic molecules at the TiO2(110) surface: the effect of van der Waals interactions
Surf. Sci.2015_cre
Electronic Structure of Pd Multi-Layers on Re(0001): The Role of Charge Transfer
J. Phys. Chem. C2015_cre
Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis
J. Mater. Chem. A2015_cre
Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation
Phys. Chem. Chem. Phys.2015_cre
The importance of anisotropic Coulomb interaction in LaMnO3
Phys. Rev B2015_cre
The interplay of metal-atom ordering, Fermi level tuning and thermoelectric properties in cobalt shandites Co3M2S2 (M = Sn, In)
Chem. Mater.2015_cre
Chemical and Structural Stability of Zirconium-based Metal–Organic Frameworks with Large Three-Dimensional Pores by Linker EngineeringAngew. Chem. Int. Ed.2015_dar
Computational identification and experimental realization of lithium vacancy introduction into the olivine LiMgPO4Chem. Mater.2015_dar
Tilt engineering of spontaneous polarization and magnetization above 300 K in a bulk layered perovskiteScience2015_dar
Properties of water confined in hydroxy-apatite nanopores as derived from molecular dynamicsTheor. Chem. Acc.2015_dev
(CH3NH3)2Pb(SCN)2I2: a more stable structural motif for hybrid halide photovoltaics?J. Phys. Chem. Lett.2015_dos
Antiferromagnetism at T > 500K in the layered hexagonal ruthenate SrRu2O6Phys. Rev. B2015_dos
Band Gap Dependence on Cation Disorder in ZnSnN2Adv. Energy Mater.2015_dos
Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metalsPhys. Rev. Lett.2015_dos
Electronic and surface properties of Ga-doped In2O3 ceramicsAppl. Surf. Sci.2015_dos
Interfacial effects in e-LixVOPO4 and evolution of the electronic structureChem. Mater.2015_dos
Multifunctional P-doped TiO2 Films: A New Approach to Self-Cleaning, Transparent Conducting Oxide Materials.Chem. Mater.2015_dos
Origin of High Mobility in Molybdenum-Doped Indium OxideChem. Mater.2015_dos
Polymorph Engineering of CuMO2 (M=Al, Ga, Sc, Y) Semiconductors for Solar Energy Applications: From Delafossite to WurtziteActa Cryst. Sec. B2015_dos
Scalable Route to CH3NH3PbI3 Perovskite Thin Films by Aerosol Assisted Chemical Vapor DepositionJ. Mater. Chem. A.2015_dos
Self-regulation mechanism for charged point defects in hybrid halide perovskitesAngew. Chem. Intl. Ed.2015_dos
The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): Prospects for optoelectronic applications,J. Mater. Chem. C2015_dos
The Origin of High Mobility in Molybdenum Doped Indium OxideChem. Mater.2015_dos
The vapour phase detection of explosive markers and derivatives using two fluorescent metal-organic frameworksJ. Mater. Chem. A.2015_dos
Dynamical simulations of an electronically induced solid-solid phase transformation in tungstenPhys. Rev. B2015_duf
Mechanims of helium accomodation in lithium metatitanateFus. Eng. Des.2015_duf
Shell model force-field for lead zirconate titanate
J. Phys. Chem. C2015_duf
Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A(2)O-2MO-4SiO(2) with molecular dynamics simulationsJ. Non-Cryst. Solids2015_duf
Interaction picture density matrix quantum Monte CarloJ. Chem. Phys.2015_fou
Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project.J. Open Res. Software2015_fou
Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systemsJ. Chem. Phys.2015_fou
Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2Chem. Mater.2015_gre
Review—Manganese-Based P2-Type Transition Metal Oxides as Sodium-Ion Battery Cathode MaterialsJ. Electrochem. Soc.2015_gre
Adsorption of poly acrylic acid onto the surface of calcite: an experimental and simulation studyPHYSICAL CHEMISTRY CHEMICAL PHYSICS2015_har
How does an amorphous surface influence molecular binding? - ovocleidin-17 and amorphous calcium carbonatePHYSICAL CHEMISTRY CHEMICAL PHYSICS2015_har
Ionic transport in hybrid lead iodide perovskite solar cellsNature Communications2015_isl
Sodium-Ion Diffusion and Voltage Trends in Phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) for Possible High Rate CathodesJ. Phys. Chem. C2015_isl
Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid ElectrolytesJ. Am. Chem. Soc.2015_isl
Unusual Mn Coordination and Redox Chemistry in the High Capacity Borate Cathode Li7Mn(BO3)3Phys. Chem. Chem. Phys.2015_isl
Predicting solvent effects on the structure of porous organic moleculesChem. Commun.2015_kim
Tunable Porosity through Cooperative Diffusion in a Multicomponent Porous Molecular CrystalJ. Phys. Chem. C2015_kim
Electronic effects in high-energy radiation damage in tungstenJournal of Physics: Condensed Matter2015_kos
Frenkel line and solubility maximum in supercritical fluidsPhys. Rev. E2015_kos
Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT studyJ. Phys. Chem.2015_lee
Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditionsChem Commun2015_lee
Configurational analysis of uranium-doped thorium dioxide2015 IOP Conf. Ser.: Mater. Sci. Eng.2015_lee
Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfacesPhys Chem Chem Phys2015_lee
Density functional theory study of the effect of helium clusters on tritium-containing palladium latticesJ. Phys.: Condens. Matter2015_lee
E?ect of Chondroitin 4?Sulfate on the Growth and Morphology of
Calcium Oxalate Monohydrate: A Molecular Dynamics Study
Cryst. Growth Des2015_lee
First-principles study of the inversion thermodynamics and electronic structure of FeM2X4 (thio)spinels (M = Cr,Mn, Co, Ni; X = O, S)Phys. Rev. B.2015_lee
Gadolinium-Vacancy Clusters in the (111) Surface of Gadolinium-Doped Ceria: A Density Functional Theory StudyChem. Mater.2015_lee
Hydrazine network on Cu(111) surface: A Density Functional Theory approachSurf. Sci.2015_lee
Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivityJ. Non-Cryst. Sols.2015_lee
Multichannel Detection and Differentiation of Explosives with a Quantum Dot ArrayACS Nano2015_lee
Ni Deposition on Yttria-Stabilized ZrO2(111) Surfaces: A Density Functional Theory StudyJ. Phys. Chem. C2015_lee
Preferential sites for intra-molecular
glucosepane cross-link formation in type I collagen: A thermodynamic study.
Matrix Biol.2015_lee
The effect of water on the binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a molecular dynamics studyPhys. Chem. Chem. Phys.2015_lee
Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarizationAIP Advances2015_lee
Atomic-Level Self-Assembly Mechanisms in p-Terphenyl-m-Dicarbonitrile on Ag(111) SurfacePhys. Chem. Chem. Phys.2015_lev
Atomistic Description of Pressure-Driven Flow of Aqueous Salt Solutions through Charged Silica NanoporesJ. Phys. Chem. C2015_lor
Solvation and Hydration of the Ceramide Headgroup in a Non-Polar SolutionJ. Phys. Chem. B2015_lor
Atomic study of Fe3O3/SrTiO3 interfaceMicrosc. Microanal.2015_mck
Electronic and magnetic properties of the cation vacancy defect in m-HfO2Phys. Rev. B2015_mck
Facet-Dependent Electron Trapping in TiO2 NanocrystalsJ. Phys. Chem. C2015_mck
First principles modelling of electron tunneling between defects in m-HfO2Microelectron. Eng.2015_mck
Relevance of non-equilibrium defect generation processes to resistive switching in TiO2J. Appl. Phys.2015_mck
Surface Specific Visible Light Luminescence from Composite Metal Oxide NanocrystalsJ. Mater. Sci.2015_mck
Enhancement of low-energy electron emission in 2D radioactive filmsNature Materials2015_mic
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicityJ. Chem. Phys.2015_mic
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layersJ. Chem. Phys.2015_mic
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity J. Am. Chem. Soc.2015_mic
Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experimentJ. App. Cryst.2015_muk
Electronic Structure and Charge Transfer in the TiO2 Rutile (110)/Graphene Composite Using Hybrid DFT CalculationsJ. Phys. Chem. C2015_nat
Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculationsJ. Chem. Phys.2015_nic
Optimizing Oxygen Reduction Catalyst Morphologies from First PrinciplesJ. Phys. Chem. C2015_nic
Surface morphology of CuFeS2: The stability of the polar (112)/(-1-1-2) surfa10.1103/PhysRevB.92.155426ce pairPhys. Rev. B2015_nic
A giant reconstruction of ?-quartz (0001) interpreted as three domains of nano dauphine twinsScientific Reports2015_par
Ab initio Investigation of the Layered Uranium Oxides U3O8 and U2O5Dalton Trans.2015_par
Atomistic Investigation of the Structure and Transport Properties of Tilt Grain Boundaries of UO2J. Nuc. Mater2015_par
Computer Simulation of Defect Clusters in UO2 and their Dependence on CompositionJ. Nuc. Mater2015_par
Crystal Structure and Thermoelectric Properties of Sr–Mo Substituted CaMnO3: a Combined Experimental and Computational StudyJ. Mater. Chem. C2015_par
Density Functional Theory Calculations of Defective UO2 at U3O7 stoichiometryJ. Nuc. Mater2015_par
Hydride Ion Formation in Stoichiometric UO2Chem. Commun.2015_par
Measuring the mechanical properties of molecular conformersNature Commun.2015_par
Measuring the mechanical properties of molecular conformers.Nature Communications2015_par
Modelling the effects of surfactant loading level on the sorption of organic contaminants on organoclaysRSC Adv.2015_par
Physisorption Controls the Conformation and Density of States of an Adsorbed PorphyrinJ. Phys. Chem. C2015_par
Tuning Thermoelectric Properties of Misfit Layered Cobaltites by Chemically Induced StrainJ. Phys. Chem. C2015_par
Adatoms Underneath Single Porphyrin Molecules on Au(111)J. Am. Chem. Soc.2015_per
Toggling the local electric field with an embedded adatom switchNano Letters2015_per
Tunable magnetoresistance in an asymmetrically coupled single-molecule junctionNature Nanotechnology2015_per
Charge-induced Dipole vs. Relativistically Enhanced Covalent Interactions in Ar-tagged Au-Ag Tetramers and PentamersJ. Chem. Phys.2015_roy
Messenger or Modifier? The Nature of Argon Bonds to Mixed Gold-Silver TrimersAngew. Chem. Intl. Edn.2015_roy
O2 Dissociation on M@Pt Core-Shell Particles for 3d, 4d and 5d Transition MetalsJ. Phys. Chem. C2015_roy
Optical Absorption Spectra and Structures of Ag6+ and Ag8+Eur. Phys. J. D2015_roy
Pool-BCGA: A Parallel Generation-Free Genetic Algorithm for the Ab Initio Global Optimisation of Nanoalloy ClustersPhys. Chem. Chem. Phys.2015_roy
The Birmingham Parallel Genetic Algorithm and its Application to the Direct DFT Global Optimisation of IrN (N = 10-20) ClustersNanoscale2015_roy
The Effect of Dispersion Correction on the Adsorption of CO on Metallic NanoparticlesJ. Phys. Chem. A2015_roy
Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?J. Am. Chem. Soc.2015_sal
Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetyleneCrystEngComm2015_sal
E?cient Parameterization of Complex Molecule-Surface Force FieldJ. Comput. Chem.2015_shl
Hole trapping at hydrogenic defects in amorphous silicon dioxideMicroel. Eng.2015_shl
Hydrogen-Induced Rupture of Strained Si-O Bonds in Amorphous Silicon DioxidePRL2015_shl
Identifying Performance Limiting Defects in Silicon Carbide
pn-junctions: A Theoretical Study
Mater. Sci. Forum2015_shl
Modelling of oxygen vacancy aggregates in monoclinic HfO2: can they contribute to conductive filament formation?J. Phys.: Condens. Matter2015_shl
Optical signatures of intrinsic electron localization in amorphous SiO2J. Phys.: Condens. Matter.2015_shl
Photoinduced Br Desorption from CsBr Thin Films Grown on Cu (100)J. Phys. Chem. C2015_shl
Theoretical models of hydrogen-induced defects in amorphous silicon dioxidePhys. Rev. B2015_shl
Bond length effects during the dissociation of O2 on Ni(111)Appl. Surf. Sci.2015_shu
Strategies for reducing basis set superposition error (BSSE) in O/Au and O/NiJ. Phys. Chem. Solids2015_shu
A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxideJ. Appl. Phys.2015_wal
Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials
Applied Materials & Interfaces2015_wal
Absorbate-Induced Piezochromism in a Porous Molecular CrystalNano Lett.2015_wal
Assessment of polyanion (BF4- and PF6-) substitutions in hybrid halide perovskitesJ. Mater. Chem. A2015_wal
Band alignment of the hybrid halide perovskites CH 3 NH 3 PbCl 3, CH 3 NH 3 PbBr 3 and CH 3 NH 3 PbI 3Mater. Horiz.2015_wal
Band energy control of molybdenum oxide by surface hydrationAppl. Phys. Lett.2015_wal
Cation-Dependent Intrinsic Electrical Conductivity in Isostructural Tetrathiafulvalene-Based Microporous Metal?Organic FrameworksJ. Am. Chem. Soc.2015_wal
Chemical principles underpinning the performance of the metal–organic framework HKUST-1Chem. Sci.2015_wal
Crystal structure optimisation using an auxiliary equation of stateJ. Chem. Phys.2015_wal
Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modellingCrystEngComm2015_wal
Electronic Excitations in Molecular Solids: Bridging Theory and ExperimentFaraday Discussions2015_wal
Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(?2-O,ON)(?1-NO2)]CrystEngComm2015_wal
Ferroelectric materials for solar energy conversion: photoferroics revisitedEner. Environ. Sci.2015_wal
Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductorsJ. Chem. Phys.2015_wal
Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics
Journal of Materials Chemistry C2015_wal
Million-Fold Electrical Conductivity Enhancement in Fe2(DEBDC)
versus Mn2(DEBDC) (E = S, O)
J. Am. Chem. Soc.2015_wal
Modular design of SPIRO-OMeTAD analogues as hole transport materials in solar cellsChem. Commun.2015_wal
Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color GamutNano Lett.2015_wal
Phase stability and transformations in the halide perovskite CsSnI3Phys. Rev. B2015_wal
Photocatalytic Carbon Dioxide Reduction with Rhodium- based Catalysts in Solution and Heterogenized within Metal–Organic FrameworksChemSusChem2015_wal
Role of entropic effects in controlling the polymorphism in formate ABX 3 metal–organic frameworksChem. Comm.2015_wal
Solid-state chemistry of glassy antimony oxidesJ. Mater. Chem. C2015_wal
Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSeAPL Materials2015_wal
The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): prospects for optoelectronic applications.J. Mater. Chem. C2015_wat
A density functional study of oxygen vacancy formation on ?-Fe2O3(0001) surface and the effect of supported Au nanoparticlesResearch on Chemical Intermediates2015_wil
CO adsorption over Pd nanoparticles: A general framework for IR simulations on nanoparticlesSurf. Sci.2015_wil
The functionalisation of graphite surfaces with nitric acid: identification of functional groups and their effects on gold deposition.J. Catal.2015_wil
Chemical trends in the optical properties of rocksalt nanoparticlesPhys. Chem. Chem. Phys.2015_zwi
Modeling the Water Splitting Activity of a TiO2 Rutile NanoparticleJ. Phys. Chem. C2015_zwi
Tunable Organic Photocatalysts for Visible-Light-Driven Hydrogen
J. Am. Chem. Soc.2015_zwi