All Outputs (7)

N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach (2020)
Journal Article

A density functional theory study was conducted to analyze CO2 adsorption on defective and non-defective MoS2 surfaces with or without nitrogen doping. The MoS2_1VS and MoS2_1VMo_3NS were found exhibiting outstanding adsorption activity and stability... Read More about N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach.

Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding (2020)
Journal Article

Designing porous materials which can selectively adsorb CO2 or CH4 is an important environmental and industrial goal which requires an understanding of the host-guest interactions involved at the atomic scale. Metal-organic polyhedra (MOPs) showing p... Read More about Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding.

Highly Ordered BN⊥–BN⊥ Stacking Structure for Improved Thermally Conductive Polymer Composites (2020)
Journal Article

The substantial heat generation in modern electronic devices is one of the major issues requiring efficient thermal management. This work demonstrates a novel concept for the design of thermally conducting networks inside a polymer matrix for the dev... Read More about Highly Ordered BN⊥–BN⊥ Stacking Structure for Improved Thermally Conductive Polymer Composites.

Rational Design of Triplet Sensitizers for the Transfer of Excited State Photochemistry from UV to Visible (2020)
Journal Article

Time Dependent Density Functional Theory has been used to assist the design and synthesis of a series thioxanthone triplet sensitizers. Calculated energies of the triplet excited state (ET) informed both the type and position of auxochromes placed on... Read More about Rational Design of Triplet Sensitizers for the Transfer of Excited State Photochemistry from UV to Visible.

Understanding the factors controlling the photo-oxidation of natural DNA by enantiomerically pure intercalating ruthenium polypyridyl complexes through TA/TRIR studies with polydeoxynucleotides and mixed sequence oligodeoxynucleotides (2020)
Journal Article

Ruthenium polypyridyl complexes which can sensitise the photo-oxidation of nucleic acids and other biological molecules show potential for photo-therapeutic applications. In this article a combination of transient visible absorption (TrA) and time-re... Read More about Understanding the factors controlling the photo-oxidation of natural DNA by enantiomerically pure intercalating ruthenium polypyridyl complexes through TA/TRIR studies with polydeoxynucleotides and mixed sequence oligodeoxynucleotides.

Scalable Continuous Vortex Reactor for Gram to Kilo Scale for UV and Visible Photochemistry (2020)
Journal Article

© 2020 American Chemical Society. We report the development of a scalable continuous Taylor vortex reactor for both UV and visible photochemistry. This builds on our recent report (Org. Process Res. Dev. 2017, 21, 1042) detailing a new approach to co... Read More about Scalable Continuous Vortex Reactor for Gram to Kilo Scale for UV and Visible Photochemistry.

Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions (2020)
Journal Article

This journal is © the Owner Societies. A strategy to create organic molecules with high degrees of radical spin multiplicity is reported in which molecular design is correlated with the behaviour of radical anions in a series of BODIPY dyads. Upon re... Read More about Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.