All Outputs (156)

Modulating the biological function of protein by tailoring the adsorption orientation on nanoparticles (2020)
Journal Article

Protein orientation in nanoparticle-protein conjugates plays a crucial role in binding to cell receptors and ultimately, defines their targeting efficiency. Therefore, understanding fundamental aspects of the role of protein orientation upon adsorpti... Read More about Modulating the biological function of protein by tailoring the adsorption orientation on nanoparticles.

Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method (2020)
Journal Article

We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide benchmark all-... Read More about Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method.

Gas Transport Properties of the Metal-Organic Framework (MOF)-Assisted Polymer of Intrinsic Microporosity (PIM-1) Thin-Film Composite Membranes (2020)
Journal Article

The current study summarizes the findings of single-gas transport performances of mixed matrix thin-film composite membranes consisting of metal-organic frameworks (MOFs) incorporated into a polymer of intrinsic microporosity (PIM-1). Mg-MOF-74, MIL-... Read More about Gas Transport Properties of the Metal-Organic Framework (MOF)-Assisted Polymer of Intrinsic Microporosity (PIM-1) Thin-Film Composite Membranes.

Chlorinated Solvents: Their Advantages, Disadvantages, and Alternatives in Organic and Medicinal Chemistry (2020)
Journal Article

Chlorinated solvents were once, and in many places are still, ubiquitous in chemistry laboratories. This review explores the properties that led to such widespread use, why there is now an increasing drive to minimize usage, and what alternatives are... Read More about Chlorinated Solvents: Their Advantages, Disadvantages, and Alternatives in Organic and Medicinal Chemistry.

Gel-Polymer Electrolytes Based on Poly(Ionic Liquid)/Ionic Liquid Networks (2020)
Journal Article

The use of electrically charged, polymerized ionic liquids (polyILs) offers opportunities for the development of gel-polymer electrolytes (GPEs), but the rational design of such systems is in its infancy. In this work, we compare the properties of po... Read More about Gel-Polymer Electrolytes Based on Poly(Ionic Liquid)/Ionic Liquid Networks.

The influence of surface charge on the coalescence of ice and dust particles in the mesosphere (2020)
Working Paper

Agglomeration of charged ice and dust particles in the mesosphere is studied using a classical electrostatic approach, which is extended to capture the induced polarisation of surface charge. Collision outcomes are predicted whilst varying particle s... Read More about The influence of surface charge on the coalescence of ice and dust particles in the mesosphere.

Structural and electronic studies of substituted m-terphenyl lithium complexes (2020)
Journal Article

The effect of para-substitution upon the structural and electronic properties of a series of m-terphenyl lithium complexes [R-Ar#-Li]2 (R = t-Bu 1, SiMe32, H 3, Cl 4, CF35; where R-Ar# = 2,6-{2,6-Xyl}2-4-R-C6H2 and 2,6-Xyl = 2,6-Me2C6H3) has been inv... Read More about Structural and electronic studies of substituted m-terphenyl lithium complexes.

Torsions of N-methylpyrrole and its cation (2020)
Journal Article

Torsional levels in N-methylpyrrole are investigated in the ground (S0) and first excited (S1) neutral states using two-dimensional laser-induced fluorescence (2D-LIF), and in the ground state cation (D0+) using zero-electron-kinetic-energy (ZEKE) sp... Read More about Torsions of N-methylpyrrole and its cation.

Functionalization of Carbon Surfaces Tunes the Redox Stability of Polyoxometalate@Carbon Electrodes (2020)
Journal Article

The use of redox-active polyoxometalates (POMs) offers unique opportunities for the development of advanced functional materials, but the use of such systems is often limited by their instability in operando. To enhance the functional stability of PO... Read More about Functionalization of Carbon Surfaces Tunes the Redox Stability of Polyoxometalate@Carbon Electrodes.

Methyl-torsion-facilitated internal energy delocalization following electronic excitation in m -fluorotoluene: Can meta and para substitution be directly compared? (2020)
Journal Article

Coupling between vibrations, and between vibrations and torsions - a generalization of intramolecular vibrational redistribution (IVR) - provides routes to internal energy delocalization, which can stabilize molecules following photoexcitation. Follo... Read More about Methyl-torsion-facilitated internal energy delocalization following electronic excitation in m -fluorotoluene: Can meta and para substitution be directly compared?.

Natural optical activity as the origin of the large chiroptical properties in ?-conjugated polymer thin films (2020)
Journal Article

Polymer thin films that emit and absorb circularly polarised light have been demonstrated with the promise of achieving important technological advances; from efficient, high-performance displays, to 3D imaging and all-organic spintronic devices. How... Read More about Natural optical activity as the origin of the large chiroptical properties in ?-conjugated polymer thin films.

Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons (2020)
Journal Article

The identification of the carriers of the absorption features associated with the diffuse interstellar bands (DIBs) is a long-standing problem in astronomical spectroscopy. Computational simulations can contribute to the assignment of the carriers of... Read More about Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons.

General synthesis of single atom electrocatalysts: via a facile condensation-carbonization process (2020)
Journal Article

The general and cost-effective synthesis of single atom electrocatalysts (SAECs) still remains a great challenge. Herein, we report a general synthetic protocol for the synthesis of SAECs via a simple condensation-carbonization process, in which furf... Read More about General synthesis of single atom electrocatalysts: via a facile condensation-carbonization process.

An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride (2020)
Journal Article

Polarization dependent photoelectron spectra encompassing the outer valence orbitals of oxalyl chloride have been recorded in the photon energy range 19 – 91 eV. These have allowed photoelectron anisotropy parameters and branching ratios to be determ... Read More about An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride.

Flame spheroidisation of dense and porous Ca2Fe2O5 microspheres (2020)
Journal Article

Compositionally uniform magnetic Ca2Fe2O5 (srebrodolskite) microspheres created via a rapid, single-stage flame spheroidisation (FS) process using magnetite and carbonate based porogen (1:1 Fe3O4:CaCO3) feedstock powders, are described. Two types of... Read More about Flame spheroidisation of dense and porous Ca2Fe2O5 microspheres.

Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2 (2020)
Journal Article

Reversible addition-fragmentation chain transfer (RAFT) dispersion polymerisation of methyl methacrylate (MMA) is performed in supercritical carbon dioxide (scCO2) with 2-(dodecylthiocarbonothioylthio)-2-methylpropionic acid (DDMAT) present as chain... Read More about Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2.

Synthesis and Antibacterial Evaluation of New Pyrazolo[3,4-d]pyrimidines Kinase Inhibitors (2020)
Journal Article

Pyrazolo[3,4-d]pyrimidines represent an important class of heterocyclic compounds well-known for their anticancer activity exerted by the inhibition of eukaryotic protein kinases. Recently, pyrazolo[3,4-d]pyrimidines have become increasingly attracti... Read More about Synthesis and Antibacterial Evaluation of New Pyrazolo[3,4-d]pyrimidines Kinase Inhibitors.

Molecular Control of the Catalytic Properties of Rhodium Nanoparticles in Supported Ionic Liquid Phase (SILP) Systems (2020)
Journal Article

Rhodium nanoparticles (NPs) immobilized on imidazolium-based supported ionic liquid phases (Rh@SILP) act as effective catalysts for the hydrogenation of biomass-derived furfuralacetone. The structure of ionic liquid-type (IL) molecular modifiers was... Read More about Molecular Control of the Catalytic Properties of Rhodium Nanoparticles in Supported Ionic Liquid Phase (SILP) Systems.

Molecular Quantum Rings Formed from a π -Conjugated Macrocycle (2020)
Journal Article

The electronic structure of a molecular quantum ring (stacks of 40-unit cyclic porphyrin polymers) is characterized via scanning tunneling microscopy and scanning tunneling spectroscopy. Our measurements access the energetic and spatial distribution... Read More about Molecular Quantum Rings Formed from a π -Conjugated Macrocycle.

Polymerisation-induced self-assembly (PISA) as a straightforward formulation strategy for stimuli-responsive drug delivery systems and biomaterials: recent advances (2020)
Journal Article

Stimuli-responsive amphiphilic block copolymers have emerged as promising nanocarriers for enhancing site-specific and on-demand drug release in response to a range of stimuli such as pH, the presence of redox agents, and temperature. The formulation... Read More about Polymerisation-induced self-assembly (PISA) as a straightforward formulation strategy for stimuli-responsive drug delivery systems and biomaterials: recent advances.