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QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article
Huynh, B. C., Wibowo-Teale, M., & Wibowo-Teale, A. M. (2024). QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. Journal of Chemical Theory and Computation, 20(1), 114–133. https://doi.org/10.1021/acs.jctc.3c01118

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
Abuzaid, H., Abdelrazig, S., Ferreira, L., Collins, H. M., Kim, D., Lim, K., …Bradshaw, T. D. (2024). Correction to “Apoferritin-Encapsulated Jerantinine A for Transferrin Receptor Targeting and Enhanced Selectivity in Breast Cancer Therapy”. ACS Omega, 9(1), Article 2012. https://doi.org/10.1021/acsomega.3c09291

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
King, T. E., Humphrey, J. R., Laughton, C. A., Thomas, N. R., & Hirst, J. D. (2024). Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. Journal of Chemical Information and Modeling, 64(1), 265–275. https://doi.org/10.1021/acs.jcim.3c01898

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
Wheatley, R. J., Garberoglio, G., & Harvey, A. H. (2023). Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium. Journal of Chemical and Engineering Data, 68(12), 3257-3264. https://doi.org/10.1021/acs.jced.3c00578

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
Hu, Y., Weir, M. P., Pereira, H. J., Amin, O. J., Pitcairn, J., Cliffe, M. J., …Woodward, S. (2023). Bi2Se3 interlayer treatments affecting the Y3Fe5O12 (YIG) platinum spin Seebeck effect. Applied Physics Letters, 123(22), Article 223902. https://doi.org/10.1063/5.0157778

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
Guo, Z., Yang, F., Li, X., Zhu, H., Do, H., Loon Fow, K., …Xu, M. (2024). Electrocatalytic CO2 reduction to C2H4: From lab to fab. Journal of Energy Chemistry, 90, 540-564. https://doi.org/10.1016/j.jechem.2023.11.019

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
Douaki, A., Stuber, A., Hengsteler, J., Momotenko, D., Rogers, D. M., Rocchia, W., …Garoli, D. (2023). Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets. Chemical Communications, 59(99), 14713-14716. https://doi.org/10.1039/d3cc04334g

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
Kortsen, K., Reynolds-Green, M., Hopkins, B., McLellan, A., Derry, M. J., Topham, P. D., …Howdle, S. M. (2023). Synthesis of core-shell polymer particles in supercritical carbon dioxide via iterative monomer addition. Chemical Communications, 59(98), 14536-14539. https://doi.org/10.1039/d3cc04969h

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
Ganjitabar, H., Hadidi, R., Garcia, G. A., Nahon, L., & Powis, I. (2023). Analysis of the volatile monoterpene composition of citrus essential oils by photoelectron spectroscopy employing continuously monitored dynamic headspace sampling. Analyst, 148(24), 6228–6240. https://doi.org/10.1039/d3an01448g

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
Molteni, M., Walker, G., Parmar, D., Sutton, M., Licence, P., & Woodward, S. (2023). Can “Electric Flare Stacks” Reduce CO2 Emissions? A Case Study with Nonthermal Plasma. Industrial & Engineering Chemistry Research, 62(46), 19649-19657. https://doi.org/10.1021/acs.iecr.3c02909

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
Popov, I., Raenko, D., Tchougréeff, A., & Besley, E. (2023). Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions. Journal of Physical Chemistry C, 127(44), 21749–21757. https://doi.org/10.1021/acs.jpcc.3c05025

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
Lertkiattrakul, M., Evans, M. L., & Cliffe, M. J. (2023). PASCal Python: A Principal Axis Strain Calculator. The Journal of Open Source Software, 8(90), Article 5556. https://doi.org/10.21105/joss.05556

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
Sato, H., Onuki, T., Newton, G. N., Shiga, T., & Oshio, H. (2023). Four Redox Isomers of a [3 × 3] Copper–Iron Heterometal Grid. Inorganic Chemistry, 62(44), 18003-18008. https://doi.org/10.1021/acs.inorgchem.3c02498

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
Guo, Z., Zhu, H., Yang, G., Wu, A., Chen, Q., Yan, Z., …Xu, M. (2023). Synergistic engineering of heteronuclear Ni-Ag dual-atom catalysts for high-efficiency CO2 electroreduction with nearly 100% CO selectivity. Chemical Engineering Journal, 476, Article 146556. https://doi.org/10.1016/j.cej.2023.146556

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
Sims, C., Birkett, M. A., Oldham, N. J., Stockman, R. A., & Withall, D. M. (2023). Pea aphid odorant-binding protein ApisOBP6 discriminates between aphid sex pheromone components, aphid alarm pheromone and a host plant volatile. Insect Biochemistry and Molecular Biology, 162, Article 104026. https://doi.org/10.1016/j.ibmb.2023.104026

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
Shaw, B., Foggin, S., Hamilton-Stanley, P., Barlow, A., Pickard, C., Fibiger, L., …Layfield, R. (2023). Antibody-based sex determination of human skeletal remains. iScience, 26(11), Article 108191. https://doi.org/10.1016/j.isci.2023.108191

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
Duan, Z., Phillips, J., Liirò-Peluso, L., Woodward, S., Makarovsky, O., Weir, M. P., …Amabilino, D. B. (2023). Conducting poly(3,4-ethylenedioxythiophene) materials with sustainable carrageenan counter-ions and their thermoelectric properties. Materials Advances, 22(4), Article 5573. https://doi.org/10.1039/d3ma00547j

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
Geers, M., Jarvis, D. M., Liu, C., Saxena, S. S., Pitcairn, J., Myatt, E., …Cliffe, M. J. (2023). High-pressure behavior of the magnetic van der Waals molecular framework Ni(NCS) 2. Physical Review B, 108(14), Article 144439. https://doi.org/10.1103/PhysRevB.108.144439

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
Brugnoli, B., Mariano, A., Simonis, B., Bombelli, C., Sennato, S., Piozzi, A., …Francolini, I. (2023). Self-assembled chitosan-sodium usnate drug delivery nanosystems: Synthesis, characterization, stability studies, in vitro cytotoxicity and in vivo biocompatibility against 143 B cells. Carbohydrate Polymer Technologies and Applications, 6, Article 100373. https://doi.org/10.1016/j.carpta.2023.100373

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.