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.

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.

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.

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?.