Outputs (113)

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.

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.

Source code for QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Other
Huynh, B., Wibowo-Teale, M., & Wibowo-Teale, A. (2023). Source code for QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. [Compressed tarball of Rust source code]

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.