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Atomic-Scale Time-Resolved Imaging of Krypton Dimers, Chains and Transition to a One-Dimensional Gas (2024)
Journal Article
Cardillo-Zallo, I., Biskupek, J., Bloodworth, S., Marsden, E. S., Fay, M. W., Ramasse, Q. M., …Khlobystov, A. N. (2024). Atomic-Scale Time-Resolved Imaging of Krypton Dimers, Chains and Transition to a One-Dimensional Gas. ACS Nano, 18(4), 2958–2971. https://doi.org/10.1021/acsnano.3c07853

Single-atom dynamics of noble-gas elements have been investigated using time-resolved transmission electron microscopy (TEM), with direct observation providing for a deeper understanding of chemical bonding, reactivity, and states of matter at the na... Read More about Atomic-Scale Time-Resolved Imaging of Krypton Dimers, Chains and Transition to a One-Dimensional Gas.

How Reproducible is the Synthesis of Zr–Porphyrin Metal–Organic Frameworks? An Interlaboratory Study (2024)
Journal Article
Boström, H. L. B., Emmerling, S., Heck, F., Koschnick, C., Jones, A. J., Cliffe, M. J., …Lotsch, B. V. (2024). How Reproducible is the Synthesis of Zr–Porphyrin Metal–Organic Frameworks? An Interlaboratory Study. Advanced Materials, Article 2304832. https://doi.org/10.1002/adma.202304832

Metal–organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same buil... Read More about How Reproducible is the Synthesis of Zr–Porphyrin Metal–Organic Frameworks? An Interlaboratory Study.

Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms (2024)
Journal Article
Hou, L., Irons, T. J. P., Wang, Y., Furness, J. W., Wibowo-Teale, A. M., & Sun, J. (2024). Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms. Journal of Chemical Physics, 160(1), Article 014103. https://doi.org/10.1063/5.0173370

In density-functional theory, the exchange–correlation (XC) energy can be defined exactly through the coupling-constant (λ) averaged XC hole n¯xc(r, r′), representing the probability depletion of finding an electron at r′ due to an electron at r. Acc... Read More about Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms.

Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives (2024)
Journal Article
Wang, D., Zhou, T., Ren, J., Hirst, J., Gao, Z., & Tang, B. (2024). Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives. SYNLETT, https://doi.org/10.1055/a-2239-6577

This paper summarizes the guidance provided by quantum chemical calculations to the biomimetic syntheses of polycyclic marine furanocembrane derivatives. Polycyclic furanocembrane derivatives are a group of structurally complex and biologically impor... Read More about Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives.

Glycerol-based sustainably sourced resin for volumetric printing (2024)
Journal Article
Krumins, E., Lentz, J. C., Sutcliffe, B., Sohaib, A., Jacob, P. L., Brugnoli, B., …Taresco, V. (2024). Glycerol-based sustainably sourced resin for volumetric printing. Green Chemistry, 26(3), 1345-1355. https://doi.org/10.1039/d3gc03607c

Volumetric Additive Manufacturing (VAM) represents a revolutionary advancement in the field of Additive Manufacturing, as it allows for the creation of objects in a single, cohesive process, rather than in a layer-by-layer approach. This innovative t... Read More about Glycerol-based sustainably sourced resin for volumetric printing.

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.

QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article
Huynh, B., Wibowo-Teale, M., & Wibowo-Teale, A. (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.