All Outputs (108)

QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking effects, especial... Read More about QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.

QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking effects, especial... Read More about QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.

Correction to “Apoferritin-Encapsulated Jerantinine A for Transferrin Receptor Targeting and Enhanced Selectivity in Breast Cancer Therapy” (2023)
Journal Article

Neil R. Thomas was added as an author. The change in authorship is reflected in the authorship of this Correction.

Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations (2023)
Journal Article

Excipients are included within protein biotherapeutic solution formulations to improve colloidal and conformational stability but are generally not designed for the specific purpose of preventing aggregation and improving cryoprotection in solution.... Read More about Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations.

Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium (2023)
Journal Article

The four-body nonadditive contribution to the energy of four helium atoms is calculated and fitted for all geometries for which the internuclear distances exceed a small minimum value. The interpolation uses an active learning approach based on Gauss... Read More about Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium.

Bi2Se3 interlayer treatments affecting the Y3Fe5O12 (YIG) platinum spin Seebeck effect (2023)
Journal Article

In this work, we present a method to enhance the longitudinal spin Seebeck effect at platinum/yttrium iron garnet (Pt/YIG) interfaces. The introduction of a partial interlayer of bismuth selenide (Bi2Se3, 2.5% surface coverage) interfaces significant... Read More about Bi2Se3 interlayer treatments affecting the Y3Fe5O12 (YIG) platinum spin Seebeck effect.

Electrocatalytic CO2 reduction to C2H4: From lab to fab (2023)
Journal Article

The global concerns of energy crisis and climate change, primarily caused by carbon dioxide (CO2), are of utmost importance. Recently, the electrocatalytic CO2 reduction reaction (CO2RR) to high value-added multi-carbon (C2+) products driven by renew... Read More about Electrocatalytic CO2 reduction to C2H4: From lab to fab.

Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets (2023)
Journal Article

Aptamer-based sensing of small molecules such as dopamine and serotonin in the brain, requires characterization of the specific aptamer sequences in solutions mimicking the in vivo environment with physiological ionic concentrations. In particular, d... Read More about Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets.

Synthesis of core-shell polymer particles in supercritical carbon dioxide via iterative monomer addition (2023)
Journal Article

A new, robust methodology for the synthesis of polystyrene-poly(methyl methacrylate) (PS-PMMA) core-shell particles using seeded dispersion polymerisation in supercritical carbon dioxide is reported, where the core-shell ratio can be controlled predi... Read More about Synthesis of core-shell polymer particles in supercritical carbon dioxide via iterative monomer addition.

Analysis of the volatile monoterpene composition of citrus essential oils by photoelectron spectroscopy employing continuously monitored dynamic headspace sampling (2023)
Journal Article

A new photoelectron spectroscopic method permitting a quantitative analysis of the volatile headspace of several essential oils is presented and discussed. In particular, we focus on the monoterpene compounds, which are known to be the dominant volat... Read More about Analysis of the volatile monoterpene composition of citrus essential oils by photoelectron spectroscopy employing continuously monitored dynamic headspace sampling.

Can “Electric Flare Stacks” Reduce CO2 Emissions? A Case Study with Nonthermal Plasma (2023)
Journal Article

Gas flare stacks are the current benchmark technology for industrial pollution control. However, their impact on human health and the environment is not negligible. If net zero CO2 emissions are to be achieved, their current significant CO2 impact (4... Read More about Can “Electric Flare Stacks” Reduce CO2 Emissions? A Case Study with Nonthermal Plasma.

Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions (2023)
Journal Article

The electronic structure of metal–organic frameworks (MOFs) containing transition metal (TM) ions represents a significant and largely unresolved computational challenge due to limited solutions to the quantitative description of low-energy excitatio... Read More about Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions.

PASCal Python: A Principal Axis Strain Calculator (2023)
Journal Article

The response of crystalline materials to external stimuli: whether temperature, pressure or electrochemical potential, is critical for both our understanding of materials and their use. This information can be readily obtained through in-situ diffrac... Read More about PASCal Python: A Principal Axis Strain Calculator.

Four Redox Isomers of a [3 × 3] Copper–Iron Heterometal Grid (2023)
Journal Article

A mixed-valence heterometallic nonanuclear [3 × 3] grid complex, [CuI2CuII6FeIII(L)6](BF4)5·MeOH·9H2O (1; MeOH = methanol), was synthesized by a one-pot reaction of copper and iron ions with multidentate ligand 2,6-bis[5-(2-pyridinyl)-1H-pyrazol-3-yl... Read More about Four Redox Isomers of a [3 × 3] Copper–Iron Heterometal Grid.

Synergistic engineering of heteronuclear Ni-Ag dual-atom catalysts for high-efficiency CO2 electroreduction with nearly 100% CO selectivity (2023)
Journal Article

Single-atom catalysts (SACs) have emerged as attractive materials for the electrocatalytic carbon dioxide reduction (ECO2R). Dual-atom catalysts (DACs), an extension of SACs, exhibit more compelling functionalities due to the synergistic effects betw... Read More about Synergistic engineering of heteronuclear Ni-Ag dual-atom catalysts for high-efficiency CO2 electroreduction with nearly 100% CO selectivity.

Pea aphid odorant-binding protein ApisOBP6 discriminates between aphid sex pheromone components, aphid alarm pheromone and a host plant volatile (2023)
Journal Article

Olfactory perception of pheromones in insects involves odorant-binding proteins (OBPs), relatively small proteins (ca.110-240 amino acid residues) that can bind reversibly to behaviourally active olfactory ligands. In this study, we investigated the... Read More about Pea aphid odorant-binding protein ApisOBP6 discriminates between aphid sex pheromone components, aphid alarm pheromone and a host plant volatile.

Antibody-based sex determination of human skeletal remains (2023)
Journal Article

Assignment of biological sex to skeletal remains is critical in the accurate reconstruction of the past. Analysis of sex-chromosome encoded AMELX and AMELY peptides from the enamel protein amelogenin underpins a minimally destructive mass spectrometr... Read More about Antibody-based sex determination of human skeletal remains.

Conducting poly(3,4-ethylenedioxythiophene) materials with sustainable carrageenan counter-ions and their thermoelectric properties (2023)
Journal Article

The preparation and properties of conducting polymers comprising poly(3,4-ethylenedioxythiophene) (PEDOT) and two types of carrageenan – each on their own or combined – as counter-ions are described. The aim of the work is to provide alternative, mor... Read More about Conducting poly(3,4-ethylenedioxythiophene) materials with sustainable carrageenan counter-ions and their thermoelectric properties.

High-pressure behavior of the magnetic van der Waals molecular framework Ni(NCS) 2 (2023)
Journal Article

Two-dimensional materials offer a unique range of magnetic, electronic, and mechanical properties which can be controlled by external stimuli. Pressure is a particularly important stimulus, as it can be achieved readily and can produce large response... Read More about High-pressure behavior of the magnetic van der Waals molecular framework Ni(NCS) 2.

Self-assembled chitosan-sodium usnate drug delivery nanosystems: Synthesis, characterization, stability studies, in vitro cytotoxicity and in vivo biocompatibility against 143 B cells (2023)
Journal Article

Polymers are among the most studied materials as drug carriers, due to their tunable chemical structure and ability to self-assemble to give different types of nanostructures. In this study, chitosan (CS) nanoparticles (NPs) were investigated as carr... Read More about Self-assembled chitosan-sodium usnate drug delivery nanosystems: Synthesis, characterization, stability studies, in vitro cytotoxicity and in vivo biocompatibility against 143 B cells.