Docetaxel gold complex nanoflowers: A chemo-biological evaluation for their use as nanotherapeutics.

Docetaxel (DTX) is an anticancer treatment widely used in the clinic for the treatment of various human malignancies, including Non-Small-Cell Lung Cancer (NSCLC). Its low water solubility and systemic toxicity, however, negatively impact the clinical application of such drug. In order to improve DTX solubility in biological fluids and decrease its adverse effects in patients, the scientific community is currently focusing on developing drug delivery systems where DTX is the payload.

Low-temperature synthesis and electrocatalytic application of large-area PtTe thin films.

The synthesis of transition metal dichalcogenides (TMDs) has been a primary focus for 2D nanomaterial research over the last 10 years, however, only a small fraction of this research has been concentrated on transition metal ditellurides. In particular, nanoscale platinum ditelluride (PtTe) has rarely been investigated, despite its potential applications in catalysis, photonics and spintronics. Of the reports published, the majority examine mechanically-exfoliated flakes from chemical vapor transport (CVT) grown crystals.

Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules.

We introduce neutral excitation density-functional theory (XDFT), a computationally light, generally applicable, first-principles technique for calculating neutral electronic excitations. The concept is to generalise constrained density functional theory to free it from any assumptions about the spatial confinement of electrons and holes, but to maintain all the advantages of a variational method. The task of calculating the lowest excited state of a given symmetry is thereby simplified to one of performing a simple, low-cost sequence of coupled DFT calculations.

Altering the nature of coupling by changing the oxidation state in a {Mn} cage.

Polynuclear transition metal complexes have continuously attracted interest owing to their peculiar electronic and magnetic properties which are influenced by the symmetry and connectivity of the metal centres. Understanding the full electronic picture in such cases often becomes difficult owing to the presence of multiple bridges between metal centres. We have investigated the electronic structure of a {Mn6} cage complex using computational and experimental approaches with the aim to understand the coupling between the manganese centres.

Improved Surface Functional and Photocatalytic Properties of Hybrid ZnO-MoS-Deposited Membrane for Photocatalysis-Assisted Dye Filtration.

The synergistic mechanism of photocatalytic-assisted dye degradation has been demonstrated using a hybrid ZnO-MoS-deposited photocatalytic membrane (PCM). Few layers of MoS sheets were produced using the facile and efficient surfactant-assisted liquid-phase exfoliation method. In this process, hydrophilic moieties of an anionic surfactant were adsorbed on the surface of MoS, which aided exfoliation and promoted a stable dispersion due to the higher negative zeta potential of the exfoliated MoS sheets.

The ONETEP linear-scaling density functional theory program.

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints.

Comparing the Effects of Intracellular and Extracellular Magnetic Hyperthermia on the Viability of BxPC-3 Cells.

Magnetic hyperthermia involves the use of iron oxide nanoparticles to generate heat in tumours following stimulation with alternating magnetic fields. In recent times, this treatment has undergone numerous clinical trials in various solid malignancies and subsequently achieved clinical approval to treat glioblastoma and prostate cancer in 2011 and 2018, respectively. However, despite recent clinical advances, many questions remain with regard to the underlying mechanisms involved in this therapy.

The Origin of Magnetic Anisotropy and Single-Molecule Magnet Behavior in Chromium(II)-Based Extended Metal Atom Chains.

Chromium(II)-based extended metal atom chains have been the focus of considerable discussion regarding their symmetric versus unsymmetric structure and magnetism. We have now investigated four complexes of this class, namely, [Cr(dpa)X] and [Cr(tpda)X] with X = Cl and SCN [Hdpa = dipyridin-2-yl-amine; Htpda = ,-di(pyridin-2-yl)pyridine-2,6-diamine]. By dc/ac magnetic techniques and EPR spectroscopy, we found that all these complexes have easy-axis anisotropies of comparable magnitude in their = 2 ground state (|| = 1.

Nanoscopy through a plasmonic nanolens.

Plasmonics now delivers sensors capable of detecting single molecules. The emission enhancements and nanometer-scale optical confinement achieved by these metallic nanostructures vastly increase spectroscopic sensitivity, enabling real-time tracking. However, the interaction of light with such nanostructures typically loses all information about the spatial location of molecules within a plasmonic hot spot.

Multiplex profiling identifies clinically relevant signalling proteins in an isogenic prostate cancer model of radioresistance.

The exact biological mechanism governing the radioresistant phenotype of prostate tumours at a high risk of recurrence despite the delivery of advanced radiotherapy protocols remains unclear. This study analysed the protein expression profiles of a previously generated isogenic 22Rv1 prostate cancer model of radioresistance using DigiWest multiplex protein profiling for a selection of 90 signalling proteins. Comparative analysis of the profiles identified a substantial change in the expression of 43 proteins.

Author Correction: Preparation from a revisited wet chemical route of phase-pure, monocrystalline and SHG-efficient BiFeO nanoparticles for harmonic bio-imaging.

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.

How do phonons relax molecular spins?

The coupling between electronic spins and lattice vibrations is fundamental for driving relaxation in magnetic materials. The debate over the nature of spin-phonon coupling dates back to the 1940s, but the role of spin-spin, spin-orbit, and hyperfine interactions has never been fully established. Here, we present a comprehensive study of the spin dynamics of a crystal of Vanadyl-based molecular qubits by means of first-order perturbation theory and first-principles calculations.

Immunotoxicity Considerations for Next Generation Cancer Nanomedicines.

Although interest and funding in nanotechnology for oncological applications is thriving, translating these novel therapeutics through the earliest stages of preclinical assessment remains challenging. Upon intravenous administration, nanomaterials interact with constituents of the blood inducing a wide range of associated immunotoxic effects. The literature on the immunological interactions of nanomaterials is vast and complicated.

Pt and RhPt dendritic nanowires and their potential application as anodic catalysts for fuel cells.

Fuel cells have a number of benefits over conventional combustion-based technologies and can be used in a range of important applications, including transportation, as well as stationary, portable and emergency backup power systems. One of the major challenges in this field, however lies in controlling catalyst design which is critical for developing efficient and cost-effective fuel cell technology. Herein, for the first time, we report a facile controlled synthesis of Pt and RhPt dendritic nanowires using ultrathin AuAg nanowires as sacrificial templates.

Conversion of waste cooking oil into medium chain polyhydroxyalkanoates in a high cell density fermentation.

Biodegradable and biocompatible polymers polyhydroxyalkanoates (PHAs) have a wide range of applications from packaging to medical. For the production of PHA at scale it is necessary to develop a high productivity bioprocess based on the use of a cheap substrate. The objective of the current study was to develop a high cell density bioreactor-based process for the production of medium chain length polyhydroxyalkanoate (mclPHA) with waste cooking oil as the sole carbon and energy source.

ALI multilayered co-cultures mimic biochemical mechanisms of the cancer cell-fibroblast cross-talk involved in NSCLC MultiDrug Resistance.

Background: Lung cancer is the leading cause of cancer-related deaths worldwide. This study focuses on its most common form, Non-Small-Cell Lung Cancer (NSCLC). No cure exists for advanced NSCLC, and patient prognosis is extremely poor.

Learn-and-Match Molecular Cations for Perovskites.

Forecasting the structural stability of hybrid organic/inorganic compounds, where polyatomic molecules replace atoms, is a challenging task; the composition space is vast, and the reference structure for the organic molecules is ambiguously defined. In this work, we use a range of machine-learning algorithms, constructed from state-of-the-art density functional theory data, to conduct a systematic analysis on the likelihood of a given cation to be housed in the perovskite structure. In particular, we consider both ABC chalcogenide (I-V-VI) and halide (I-II-VII) perovskites.

First-Principles Investigation of Spin-Phonon Coupling in Vanadium-Based Molecular Spin Quantum Bits.

Paramagnetic molecules can show long spin-coherence times, which make them good candidates as quantum bits (qubits). Reducing the efficiency of the spin-phonon interaction is the primary challenge toward achieving long coherence times over a wide temperature range in soft molecular lattices. The lack of a microscopic understanding about the role of vibrations in spin relaxation strongly undermines the possibility of chemically designing better-performing molecular qubits.

Spin state solvomorphism in a series of rare S = 1 manganese(iii) complexes.

Structural, magnetic and spectroscopic data of four complex salts, [Mn(napsal323)]NTf, 1,[Mn(napsal323)]ClO, 2, [Mn(napsal323)]BF, 3 and [Mn(napsal323)]NO, 4, of the [Mn(napsal323)] complex cation indicate that the Mn ion is stabilized in the rare S = 1 spin triplet form in this ligand sphere. Zero-field splitting values of D = +19.6 cm and |E| = 2.

Nanotechnology based therapeutics for lung disease.

Nanomedicine is a multidisciplinary research field with an integration of traditional sciences such as chemistry, physics, biology and materials science. The application of nanomedicine for lung diseases as a relatively new area of interdisciplinary science has grown rapidly over the last 10 years. Promising research outcomes suggest that nanomedicine will revolutionise the practice of medicine, through the development of new approaches in therapeutic agent delivery, vaccine development and nanotechnology-based medical detections.

A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes' reactivity.

Computational studies of chemical processes taking place over extended size and time scales are inaccessible by electronic structure theories and can be tackled only by atomistic models such as force fields. These have evolved over the years to describe the most diverse systems. However, as we improve the performance of a force field for a particular physical/chemical situation, we are also moving away from a unified description.

Amorphous solid dispersions of ketoprofen and poly-vinyl polymers prepared via electrospraying and spray drying: A comparison of particle characteristics and performance.

The purpose of this work was to compare the particle characteristics and dissolution performance of amorphous solid dispersions (ASDs) of ketoprofen and vinyl-pyrrolidone based polymers prepared using electrospraying and spray drying methods. Solution characteristics (surface tension, viscosity and conductivity) were determined for ethanolic solutions containing different vinyl-pyrrolidone based polymers (PVP and PVPVA) and different ketoprofen to polymer mass ratios. The only statistically significant difference in solution properties between PVP and PVPVA systems was electrical conductivity.

Light-harvesting, 3rd generation Ru/Co MOF with a large, tubular channel aperture.

A photoactive, hetero-metallic CoII/RuII-based metal-organic framework (MOF) with a large channel aperture, ca. 21 Å, is reported. The photophysical properties of the MOF are derived from the RuII nodes giving rise to emission centred at ca.