Outputs (113)

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.

Source code for QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Other

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.