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| Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamics | Journal of Molecular Liquids | 2021 | _cre |
| Intrinsic and extrinsic nature of the giant piezoelectric effect in the initial poling of PMN-PT | Physical Review Materials | 2021 | _cre |
| Optical and transport properties of metaloil nanofluids for thermal solar industry: Experimental characterization, performance assessment, and molecular dynamics insights | ACS Sustainable Chemistry & Engineering | 2021 | _cre |
| Sulfate and molybdate incorporation at the calcitewater interface: insights from ab initio molecular dynamics | ACS Earth and Space Chemistry | 2021 | _cre |
| Tilt and Shift Polymorphism in Molecular Perovskites | Materials Horizons | 2021 | _cre |
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| A NIR-II-emitting gold nanocluster-based drug delivery system for smartphone-triggered photodynamic theranostics with rapid body clearance | Materials Today | 2021 | _lee |
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| Activating the FeS (001) Surface for CO2 Adsorption and Reduction through the Formation of Sulfur Vacancies: A DFT-D3 Study | Catalysts | 2021 | _lee |
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| CO2 reduction to acetic acid on the greigite Fe3S4{111} surface | Faraday Discuss. | 2021 | _lee |
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| Density Functional Theory Study of Monoclinic FeNbO4: Bulk Properties and Water Dissociation at the (010), (011), (110), and (111) Surfaces | J. Phys. Chem. C | 2021 | _lee |
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| Uncovering the origin of the Enhanced Photocatalytic and Antibacterial Ability of Cu-doped TiO2 Thin Films: Theory and Experiment | ACS Appl. Mater. Interfaces | 2020 | _dos |
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Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations | Phys. Chem. Chem. Phys. | 2016 | _duf |
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Atomistic Insights into the Oriented Attachment of Tunnel-Based Oxide Nanostructures
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Feeling the strain: enhancing ionic transport in olivine phosphate cathodes for Li- and Na-ion batteries through strain effects
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| Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity | J. Chem. Phys. | 2015 | _mic |
| Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers | J. 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 experiment | J. App. Cryst. | 2015 | _muk |
| Electronic Structure and Charge Transfer in the TiO2 Rutile (110)/Graphene Composite Using Hybrid DFT Calculations | J. Phys. Chem. C | 2015 | _nat |
| Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations | J. Chem. Phys. | 2015 | _nic |
| Optimizing Oxygen Reduction Catalyst Morphologies from First Principles | J. Phys. Chem. C | 2015 | _nic |
| Surface morphology of CuFeS2: The stability of the polar (112)/(-1-1-2) surfa10.1103/PhysRevB.92.155426ce pair | Phys. Rev. B | 2015 | _nic |
| A giant reconstruction of ?-quartz (0001) interpreted as three domains of nano dauphine twins | Scientific Reports | 2015 | _par |
| Ab initio Investigation of the Layered Uranium Oxides U3O8 and U2O5 | Dalton Trans. | 2015 | _par |
| Atomistic Investigation of the Structure and Transport Properties of Tilt Grain Boundaries of UO2 | J. Nuc. Mater | 2015 | _par |
| Computer Simulation of Defect Clusters in UO2 and their Dependence on Composition | J. Nuc. Mater | 2015 | _par |
| Crystal Structure and Thermoelectric Properties of SrMo Substituted CaMnO3: a Combined Experimental and Computational Study | J. Mater. Chem. C | 2015 | _par |
| Density Functional Theory Calculations of Defective UO2 at U3O7 stoichiometry | J. Nuc. Mater | 2015 | _par |
| Hydride Ion Formation in Stoichiometric UO2 | Chem. Commun. | 2015 | _par |
| Measuring the mechanical properties of molecular conformers | Nature Commun. | 2015 | _par |
| Measuring the mechanical properties of molecular conformers. | Nature Communications | 2015 | _par |
| Modelling the effects of surfactant loading level on the sorption of organic contaminants on organoclays | RSC Adv. | 2015 | _par |
| Physisorption Controls the Conformation and Density of States of an Adsorbed Porphyrin | J. Phys. Chem. C | 2015 | _par |
| Tuning Thermoelectric Properties of Misfit Layered Cobaltites by Chemically Induced Strain | J. Phys. Chem. C | 2015 | _par |
| Adatoms Underneath Single Porphyrin Molecules on Au(111) | J. Am. Chem. Soc. | 2015 | _per |
| Toggling the local electric field with an embedded adatom switch | Nano Letters | 2015 | _per |
| Tunable magnetoresistance in an asymmetrically coupled single-molecule junction | Nature Nanotechnology | 2015 | _per |
| Charge-induced Dipole vs. Relativistically Enhanced Covalent Interactions in Ar-tagged Au-Ag Tetramers and Pentamers | J. Chem. Phys. | 2015 | _roy |
| Messenger or Modifier? The Nature of Argon Bonds to Mixed Gold-Silver Trimers | Angew. Chem. Intl. Edn. | 2015 | _roy |
| O2 Dissociation on M@Pt Core-Shell Particles for 3d, 4d and 5d Transition Metals | J. Phys. Chem. C | 2015 | _roy |
| Optical Absorption Spectra and Structures of Ag6+ and Ag8+ | Eur. Phys. J. D | 2015 | _roy |
| Pool-BCGA: A Parallel Generation-Free Genetic Algorithm for the Ab Initio Global Optimisation of Nanoalloy Clusters | Phys. Chem. Chem. Phys. | 2015 | _roy |
| The Birmingham Parallel Genetic Algorithm and its Application to the Direct DFT Global Optimisation of IrN (N = 10-20) Clusters | Nanoscale | 2015 | _roy |
| The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles | J. Phys. Chem. A | 2015 | _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)acetylene | CrystEngComm | 2015 | _sal |
| E?cient Parameterization of Complex Molecule-Surface Force Field | J. Comput. Chem. | 2015 | _shl |
| Hole trapping at hydrogenic defects in amorphous silicon dioxide | Microel. Eng. | 2015 | _shl |
| Hydrogen-Induced Rupture of Strained Si-O Bonds in Amorphous Silicon Dioxide | PRL | 2015 | _shl |
Identifying Performance Limiting Defects in Silicon Carbide
pn-junctions: A Theoretical Study | Mater. Sci. Forum | 2015 | _shl |
| Modelling of oxygen vacancy aggregates in monoclinic HfO2: can they contribute to conductive filament formation? | J. Phys.: Condens. Matter | 2015 | _shl |
| Optical signatures of intrinsic electron localization in amorphous SiO2 | J. Phys.: Condens. Matter. | 2015 | _shl |
| Photoinduced Br Desorption from CsBr Thin Films Grown on Cu (100) | J. Phys. Chem. C | 2015 | _shl |
| Theoretical models of hydrogen-induced defects in amorphous silicon dioxide | Phys. Rev. B | 2015 | _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/Ni | J. Phys. Chem. Solids | 2015 | _shu |
| A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide | J. Appl. Phys. | 2015 | _wal |
Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials
| Applied Materials & Interfaces | 2015 | _wal |
| Absorbate-Induced Piezochromism in a Porous Molecular Crystal | Nano Lett. | 2015 | _wal |
| Assessment of polyanion (BF4- and PF6-) substitutions in hybrid halide perovskites | J. Mater. Chem. A | 2015 | _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 3 | Mater. Horiz. | 2015 | _wal |
| Band energy control of molybdenum oxide by surface hydration | Appl. Phys. Lett. | 2015 | _wal |
| Cation-Dependent Intrinsic Electrical Conductivity in Isostructural Tetrathiafulvalene-Based Microporous Metal?Organic Frameworks | J. Am. Chem. Soc. | 2015 | _wal |
| Chemical principles underpinning the performance of the metalorganic framework HKUST-1 | Chem. Sci. | 2015 | _wal |
| Crystal structure optimisation using an auxiliary equation of state | J. Chem. Phys. | 2015 | _wal |
| Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling | CrystEngComm | 2015 | _wal |
| Electronic Excitations in Molecular Solids: Bridging Theory and Experiment | Faraday Discussions | 2015 | _wal |
| Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(?2-O,ON)(?1-NO2)] | CrystEngComm | 2015 | _wal |
| Ferroelectric materials for solar energy conversion: photoferroics revisited | Ener. Environ. Sci. | 2015 | _wal |
| Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors | J. Chem. Phys. | 2015 | _wal |
Magnetoelastic coupling in the cobalt adipate metalorganic framework from quasi-harmonic lattice dynamics
| Journal of Materials Chemistry C | 2015 | _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 cells | Chem. Commun. | 2015 | _wal |
| Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut | Nano Lett. | 2015 | _wal |
| Phase stability and transformations in the halide perovskite CsSnI3 | Phys. Rev. B | 2015 | _wal |
| Photocatalytic Carbon Dioxide Reduction with Rhodium- based Catalysts in Solution and Heterogenized within MetalOrganic Frameworks | ChemSusChem | 2015 | _wal |
| Role of entropic effects in controlling the polymorphism in formate ABX 3 metalorganic frameworks | Chem. Comm. | 2015 | _wal |
| Solid-state chemistry of glassy antimony oxides | J. Mater. Chem. C | 2015 | _wal |
| Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe | APL Materials | 2015 | _wal |
| The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): prospects for optoelectronic applications. | J. Mater. Chem. C | 2015 | _wat |
| A density functional study of oxygen vacancy formation on ?-Fe2O3(0001) surface and the effect of supported Au nanoparticles | Research on Chemical Intermediates | 2015 | _wil |
| CO adsorption over Pd nanoparticles: A general framework for IR simulations on nanoparticles | Surf. 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 nanoparticles | Phys. Chem. Chem. Phys. | 2015 | _zwi |
| Modeling the Water Splitting Activity of a TiO2 Rutile Nanoparticle | J. Phys. Chem. C | 2015 | _zwi |
Tunable Organic Photocatalysts for Visible-Light-Driven Hydrogen
Evolution | J. Am. Chem. Soc. | 2015 | _zwi |
