All Outputs (1488)

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals (2022)
Journal Article

Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically successful approach of human-designed functionals derived to obey mat... Read More about Exact constraints and appropriate norms in machine-learned exchange-correlation functionals.

Polyglycerol Adipate-Grafted Polycaprolactone Nanoparticles as Carriers for the Antimicrobial Compound Usnic Acid (2022)
Journal Article

Nanoparticle (NP) drug delivery systems are known to potentially enhance the efficacy of therapeutic agents. As for antimicrobial drugs, therapeutic solutions against drug-resistant microbes are urgently needed due to the worldwide antimicrobial resi... Read More about Polyglycerol Adipate-Grafted Polycaprolactone Nanoparticles as Carriers for the Antimicrobial Compound Usnic Acid.

Comparative hydrodynamic characterisation of two hydroxylated polymers based on α-pinene- or oleic acid-derived monomers for potential use as archaeological consolidants (2022)
Journal Article

The Oseberg Viking ship burial is one of the most extensive collections of Viking wooden artefacts ever excavated in Norway. In the early twentieth century, many of these artefacts were treated with alum in order to preserve them, inadvertently leadi... Read More about Comparative hydrodynamic characterisation of two hydroxylated polymers based on α-pinene- or oleic acid-derived monomers for potential use as archaeological consolidants.

Blockchain technology in quantum chemistry: A tutorial review for running simulations on a blockchain (2022)
Journal Article

Simulations of molecules have recently been performed directly on a blockchain virtual computer at atomic resolution. This tutorial review covers the current applications of blockchain technology for molecular modeling in physics, chemistry, and biol... Read More about Blockchain technology in quantum chemistry: A tutorial review for running simulations on a blockchain.

Evaluative judgement – a practitioner's case in chemistry research projects (2022)
Journal Article

Engaging students actively in assessment, using a range of formative activities, consistently over sustained periods is a common recommendation in the assessment for learning literature. Despite this, practice still lags behind. Our case study aims t... Read More about Evaluative judgement – a practitioner's case in chemistry research projects.

Electronic circular dichroism of proteins computed using a diabatisation scheme (2022)
Journal Article

Circular dichroism (CD) spectroscopy is a powerful technique employed to study the structure of biomolecules. More accurate calculation of CD from first principles will aid both computational and experimental studies of protein structure and dynamics... Read More about Electronic circular dichroism of proteins computed using a diabatisation scheme.

Synthesis of Arylidenehydrazinyl‐4‐methoxyphenylthiazole Derivatives: Docking Studies, Probing Type II Diabetes Complication Management Agents (2022)
Journal Article

Thiazole has been a key scaffold in antidiabetic drugs. In quest of new and more effective drugs a simple, efficient, high yielding (67–79 %) and convenient synthesis of arylidenehydrazinyl-4-methoxyphenyl)thiazoles is accomplished over two steps. Th... Read More about Synthesis of Arylidenehydrazinyl‐4‐methoxyphenylthiazole Derivatives: Docking Studies, Probing Type II Diabetes Complication Management Agents.

Developing Porous Ortho- and Pyrophosphate-Containing Glass Microspheres; Structural and Cytocompatibility Characterisation (2022)
Journal Article

Phosphate-based glasses (PBGs) are promising materials for bone repair and regeneration as they can be formulated to be compositionally similar to the inorganic components of bone. Alterations to the PBG formulation can be used to tailor their degrad... Read More about Developing Porous Ortho- and Pyrophosphate-Containing Glass Microspheres; Structural and Cytocompatibility Characterisation.

Electrochemical Sensor for Ascorbic Acid, Acetaminophen and Nitrite Based on Organoclay/Zr-MOF Film Modified Glassy Carbon Electrode (2022)
Journal Article

A composite (Sa-HTDMA/UiO-66) consisting of organoclay (Sa-HTDMA) and a metal-organic framework (UiO-66) was prepared using organically modified natural Cameroonian clay and Zr-MOF. The organoclay was obtained by intercalating in its interlayer hexad... Read More about Electrochemical Sensor for Ascorbic Acid, Acetaminophen and Nitrite Based on Organoclay/Zr-MOF Film Modified Glassy Carbon Electrode.

Modular Synthesis of α,α-Diaryl α-Amino Esters via Bi(V)-Mediated Arylation/SN2-Displacement of Kukhtin–Ramirez Intermediates (2022)
Journal Article

We report a concise and modular approach to α,α-diaryl α-amino esters from readily available α-keto esters. This mild, one-pot protocol proceeds via ketone umpolung, with in situ formation of a Kukhtin-Ramirez intermediate preceding sequential electr... Read More about Modular Synthesis of α,α-Diaryl α-Amino Esters via Bi(V)-Mediated Arylation/SN2-Displacement of Kukhtin–Ramirez Intermediates.

Brute force determination of the optimum pore sizes for CO2 uptake in turbostratic carbons (2022)
Journal Article

Porosity, and in particular pore size is one of the most important considerations in the development of porous carbons for CO2 capture. Current methods for determining the optimum pore size for adsorption of gases either make very broad assumptions (... Read More about Brute force determination of the optimum pore sizes for CO2 uptake in turbostratic carbons.

Machine learning for yield prediction for chemical reactions using in situ sensors (2022)
Journal Article

Machine learning models were developed to predict product formation from time-series reaction data for ten Buchwald-Hartwig coupling reactions. The data was provided by DeepMatter and was collected in their DigitalGlassware cloud platform. The reacti... Read More about Machine learning for yield prediction for chemical reactions using in situ sensors.

Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4 (2022)
Journal Article

Alchemical free energy perturbation (FEP) theory is widely used nowadays to calculate protein–ligand binding energies, often in support of drug discovery endeavours. We assess the accuracy and sensitivity of absolute FEP binding energies with respect... Read More about Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.

Molecular Encapsulation from the Liquid Phase and Graphene Nanoribbon Growth in Carbon Nanotubes (2022)
Journal Article

Growing graphene nanoribbons from small organic molecules encapsulated in carbon nanotubes can result in products with uniform width and chirality. We propose a method based on encapsulation of 1,2,4-trichlorobenzene from the liquid phase and subsequ... Read More about Molecular Encapsulation from the Liquid Phase and Graphene Nanoribbon Growth in Carbon Nanotubes.

N-Hydroxyethyl acrylamide as a functional eROP initiator for the preparation of nanoparticles under “greener” reaction conditions (2022)
Journal Article

N-Hydroxyethyl acrylamide was used as a functional initiator for the enzymatic ring-opening polymerisation of ϵ-caprolactone and δ-valerolactone. N-Hydroxyethyl acrylamide was found not to undergo self-reaction in the presence of Lipase B from Candid... Read More about N-Hydroxyethyl acrylamide as a functional eROP initiator for the preparation of nanoparticles under “greener” reaction conditions.

Relative Abundance of Lipid Metabolites in Spermatozoa across Three Compartments (2022)
Journal Article

Male fertility, as manifest by the quantity and progressive motility of spermatozoa, is negatively impacted by obesity, dyslipidaemia and metabolic disease. However, the relative distribution of lipids in spermatozoa and the two compartments which su... Read More about Relative Abundance of Lipid Metabolites in Spermatozoa across Three Compartments.

Generalised predictability in the synthesis of biocarbons as clean energy materials: targeted high performance CO2 and CH4 storage (2022)
Journal Article

This work shows how knowledge of any biomass and choice of carbonisation process can offer a generalised route to predictability in the preparation of activated biocarbons. We demonstrate that based on O/C ratio of carbonaceous matter, it is possible... Read More about Generalised predictability in the synthesis of biocarbons as clean energy materials: targeted high performance CO2 and CH4 storage.

Electrocatalytic hydrogen evolution over micro and mesoporous cobalt metal-organic frameworks (2022)
Journal Article

The development of water electrolysis devices is crucial for the sustainable production of green hydrogen fuel. However, the slow kinetics and high overpotential are key shortfalls for hydrogen production during the half-cell hydrogen evolution react... Read More about Electrocatalytic hydrogen evolution over micro and mesoporous cobalt metal-organic frameworks.

Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study (2022)
Journal Article

Hybrid thermally-assisted-occupation density functional theory is used to examine the effects of static electron correlation on the prediction of a benchmark set of experimentally observed molecular vibrational frequencies. The B3LYP and B97-1 therma... Read More about Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study.

H2O2-Responsive Nanocarriers Prepared by RAFT-Mediated Polymerization-Induced Self-Assembly of N-(2-(Methylthio)ethyl)acrylamide for Biomedical Applications (2022)
Journal Article

H2O2-sensitive block copolymer nanoparticles (NPs) composed of a hydrophilic macro-chain transfer agent (macro-CTA) and a hydrophobic thioether-bearing block were prepared by polymerization-induced self-assembly (PISA) approach. The PISA process firs... Read More about H2O2-Responsive Nanocarriers Prepared by RAFT-Mediated Polymerization-Induced Self-Assembly of N-(2-(Methylthio)ethyl)acrylamide for Biomedical Applications.