4. Optimising Every Drop: Exploring Shampoo Formulations Using a Closed-Loop Optimisation System

Louise Efford, Chemistry, 1-2pm

Finding optimal formulations using traditional methods can be time consuming, wasteful of resources and costly. Shampoo is a complex mixture and finding the perfect mixture can be like finding a needle in a haystack. To solve this we are using machine learning and optimisation algorithms to find new shampoo mixtures that can satisfy multiple different needs. These algorithms work with a self-driving closed-loop laboratory system to rapidly and autonomously explore mixtures of shampoo. Optimisation algorithms use data to choose the next experiment to run, with the resulting mixture created using a computer controlled pump system and analysed via several techniques, including small-angle X-ray scattering.

9. Electrochemically Active Ruthenium Macrocycles as Potential Hosts and Sensors for Bio-anions and Bio-molecules

Maddison Gilbey, Chemistry, 1-2pm

Using self-assembled metalloorganic macrocycles as molecular sensors is an established and expanding field. Nucleotide based ligands are of interest as they form discrete self-assembled architectures. Their functionality and planar aromatic structure, allow strong non-covalent interactions to drive coordination based self-assembly, such as ruthenium based macrocyclic sensors, first being seen in 2000. 

Previous work found that when ruthenium is complexed with adenine derived ligands, the systems form bowl-like structures that have two potential binding cavities and are kinetically inert.  This work focuses on modifying the 9-position on the adenine ligand with different R-groups, aiming to change the depth of the aromatic pocket formed upon complexation. A deeper cavity can be used in the design of sensors for small biological molecules. These R-group modifications could also allow for the bowls to be photoactive, providing an optical pathway to sensing capabilities.

16. Assessment and Quantification of Factors Affecting Human Hair Structural Morphology

Eryn Meyers, Chemistry, 1-2pm

Human hair is a complex biological fibre whose hierarchical keratinous structure determines its strength, appearance, and response to styling and environmental stress. This project investigates how factors such as heat, hydration, and chemical treatment alter hair at the nanoscale. Small-Angle X-ray Scattering (SAXS) is used to probe the internal arrangement and orientation of keratin fibrils, providing quantitative insight into structural disorder and damage. Complementary techniques, including Differential Scanning Calorimetry (DSC), Dynamic Vapour Sorption (DVS), and Fourier Transform Infrared Spectroscopy (FTIR), are used to assess thermal behaviour, moisture interactions, and molecular conformation. By combining these approaches, this work aims to link microscopic structural changes to macroscopic properties.

20. Pseudopotential-based Correlation Consistent Basis Sets for Explicitly Correlated Wavefunctions  (3d transition metals Sc-Ni)

Sarah Alharbi, Chemistry, 1-2pm

New pseudopotential-based correlation consistent basis sets for 3d  elements (Sc-Ni) have been developed specifically for use in explicitly correlated F12 calculations. This includes orbital basis sets for valence only (cc-pVnZ-PP-F12, n = D, T, Q) and outer core–valence (cc-pCVnZ-PP-F12, n = D, T, Q) correlation, along with both of these augmented with additional high angular momentum diffuse functions. All of the basis sets are to be used in conjunction with small-core relativistic pseudopotentials. The accuracy of the basis sets is determined through benchmark calculation at the explicitly correlated coupled-cluster level of theory for various properties of atoms and diatomic molecules.

27. Electrifying the Fight Against Antimicrobial Resistance: Plasma-Triggered Hydrogels for Precise, On-Demand Antibiotic Delivery

Eleanor Yates, Chemistry, 1-2pm

Cold atmospheric plasma (CAP) is an ionised gas generated at atmospheric pressure and temperatures below 40°C which has shown significant potential in wound care and oncology. While it is an effective treatment on its own, there is growing interest in how combining CAP with drugs enhances their efficacy.  However, the direct mixing of drugs and plasma can cause unwanted chemical modification and systemic delivery (such as oral antibiotics) often leads to poor bioavailability at the target site. To combat this, my research focuses on the development of a composite hydrogel system which acts like a magnetic safe, electrostatically trapping the antibiotics within its structure. By using the plasma's ability to acidify the hydrogel, we can then trigger a pH-dependent release of the trapped drugs on demand. My project aims to optimise this system to improve its structural properties, maximise antibiotic delivery and create a robust novel method for treating drug-resistant infections.

33. Two-Dimensionally extended -Conjugation of Donor-Acceptor Copolymers via Alkyne Substitution for Efficient Polymer Solar Cell 

Aisha Almehmadi, Chemistry, 1-2pm

In recent years, organic solar cells (OSCs) have made significant progress, reaching power conversion efficiencies (PCEs) of about 20%. Considering that early OSCs showed efficiencies below 1% decades ago, this represents an important technological milestone.

Organic semiconductors offer strong potential due to their tunable optical properties and transparency, enabling selective absorption across UV, visible, and NIR regions through molecular engineering.

The objective of this project is synthesizing polymer donor with wide band gab which composed of highly planar electron-donating building blocks (TBDT) with an electron-accepting building block (BDD). In order to blend with high performance NFAs like Y6, side chains are also chosen with low EHOMO levels and good solubility in mind. The TBDT was synthesized successfully and the identity of all synthetic routes of the TBDT have been confirmed by 1H and 13C, XRD, elemental analysis, mass spectroscopy and IR spectroscopy.

39. Approximately beyond the Born-Oppenheimer approximation  

Lucy Piekarska, Chemistry, 2-3pm

Experiments show what happens in chemical systems, but theory helps explain why and helps improve experimental design. As experiments become more complex, computer simulations are increasingly important. In this work, we model a demanding three-pulse laser experiment that excites molecules and makes their atoms vibrate. Traditionally, the Born–Oppenheimer approximation assumes that atomic vibrations do not significantly affect how electrons behave. Our simulations explore systems that go approximately beyond this idea, showing that vibrations can influence how electrons move and even change how many molecules reach an excited state. By combining computational chemistry methods such as extended tight binding (xTB) and density functional theory (DFT), we develop an efficient workflow to study electron transfer in light-driven experiments, helping interpret complex measurements and guide the design of future photophysical studies at the University of Sheffield. 

41. Adsorption of poly(N,N’-dimethylacrylamide) homopolymer and poly(N,N’-dimethylacrylamide)-stabilized nanoparticles onto planar silica: effect of concentration, molecular weight, solution pH and temperature

Pratiksha Kantale, Chemistry, 2-3pm

PDMAC homopolymer adsorption onto planar silica was monitored via Quartz Crystal Microbalance (QCM) while varying the copolymer concentration, copolymer molecular weight, solution pH and temperature. The spherical PDMACx-PDAAMy nanoparticles were prepared using the same PDMAC steric stabilizer using a conventional aqueous PISA formulation previously reported by the Armes group. The adsorption of spherical PDMACx-PDAAMy nanoparticles onto planar silica will also be studied by QCM. The interesting scientific question here is whether the characteristic behaviour of the PDMAC homopolymer (e.g. its pH-dependent adsorption) leads to similar behaviour for the corresponding PDMAC-stabilized nanoparticles will be examine. 

51. Ultrafast Structural Dynamics of Photoactive Antibacterial Complexes Based on Earth-Abundant Metals

Gareth Williams, Chemistry, 2-3pm

Transition-metal complexes made from earth-abundant metals can be used as visible-light absorbing photosensitisers – molecules that absorb light and take part in chemical reactions from an excited state. These have potential applications in water sanitation and medicine, but developing this potential requires understanding the relationship between their structure, dynamics on ultrafast timescales, and their efficacy as photosensitisers. This research aims to develop that understanding by studying a range of structurally related copper complexes, and ultimately relating their structure and dynamics to their photosensitising ability.

55. Developing methods for quantification of dsRNA impurities

Maria Prieto Rojo, Chemistry, 2-3pm

RNA-based therapies represent a cutting-edge class of genetic medications that is increasingly growing both in the research field and the market. During the development and manufacturing of RNA drugs dsRNA impurities are introduced, which can activate pro-inflammatory signalling and limit therapeutic potential. Level control of dsRNA impurities is of key importance and supposes a current barrier in the field due to the increasing demand from regulatory agencies to demonstrate adequate level control and limitations found in currently established dsRNA detection methods, which lack sensitivity and can result in false positives. 

This project aims to repurpose the protein OAS1, a natural sensor of dsRNA, for the quantitative recognition of dsRNA impurities. Focusing on the optimisation of the overexpression, purification and application of OAS1 to detect dsRNA using a spectrophotometric activity assay, combining chemical biology and biophysical chemistry techniques.

66. Investigating the photophysical behaviour of singlet fission molecular materials

Shunhui Wang, Chemistry, 2-3pm

This work investigates the ground-state absorption (GSA) and excited-state absorption (ESA) of TIPS-Pentacene and its dimer BP0 using Gaussian and ORCA. Several computational approaches, including Time-Dependent Density Functional Theory (TDDFT), the Tamm–Dancoff Approximation (TDA), and Broken Symmetry DFT (BS-DFT), together with different functionals and basis sets, were assessed. The results show that TDA lowers computational cost while improving the accuracy of GSA and ESA spectra, especially for functionals with low Hartree–Fock exchange. For systems with strong double-excitation character, such as BP0, BS-TDDFT provides more reliable ESA simulations. Combined with studies of bicyclic norbornyl-bridge-like structures, a large-scale screening strategy based on TDA-TDDFT/B3LYP/6-31G(d) and a high-accuracy scheme using CAM-B3LYP/def2SVP and M06-2X/def2SVP are proposed, providing a theoretical basis for the design and screening of singlet-fission materials.

69. Single-stranded DNA Detection Through Hybrid Oligo-Recognition Materials

Amanda Manso Pena, Chemistry, 2-3pm

The detection of single-stranded DNA (ssDNA) is vital for diagnostics, yet traditional oligonucleotides face degradation issues, while Molecularly Imprinted Polymers (MIPs) often lack specificity. This study evaluates OligoMIPs-hybrid materials that combine the robust stability of polymers with the high biological affinity of DNA- for the selective detection of a 12-mer ssDNA using Surface Plasmon Resonance (SPR). Two oligoMIPs (containing a polymerisable complementary oligo) and a control MIP (without a polymerisable oligo) were synthesised via solid-phase polymerisation. SPR analysis revealed that oligoMIPs exhibit a significantly lower dissociation constant (KD) for the target sequence compared to sequences with various mismatches. In contrast, the control MIP showed no selective binding. These findings prove that the imprinting process enables the discrimination of single base-pair mismatches, offering significant potential for developing highly sensitive biosensors.

72. Promising potential of ZnTPP-Re(I)­terpy complexes as visible light-driven redox-photosensitisers for photocatalytic CO2 reduction

Hessah  Alanazi, Chemistry, 3-4pm

Rhenium(I) terpyridine tricarbonyl complexes [Re(terpy)(CO)₃X] are promising photocatalysts for CO₂ reduction due to their long-lived excited states and tunable redox potentials. However, their light absorption is often limited to higher-energy visible light. To enhance light harvesting, Zn(II) tetraphenylporphyrin (ZnTPP) photosensitisers can be coupled to the Re(I) catalyst. ZnTPP absorbs strongly in the visible and near-infrared (NIR) regions, enabling activation with lower-energy light and potentially improving photocatalytic efficiency in ZnTPP–Re(terpy) dyad systems.

77. Graphene Oxide Functionalisation for Protein Binding: A Supramolecular Approach

Ahmad Yani, Chemistry, 3-4pm

Graphene oxide (GO) is a versatile nanomaterial with tuneable surface chemistry and a π-conjugated structure, making it attractive for biomedical applications. This study investigates the covalent functionalisation of GO with 9-anthracene carbonyl-amino acid ligands to enhance binding and inhibition of α-chymotrypsin (CHY), a model serine protease. GO was synthesised and characterised, confirming successful oxidation and the presence of reactive oxygen groups. The ligands were synthesised via HBTU/DIPEA peptide coupling, followed by ester hydrolysis, and attached to GO via a Diels–Alder reaction. FTIR and elemental analysis suggested successful functionalisation with comparable ligand loading. Enzyme inhibition was evaluated using the BTNA substrate at 405 nm, where unmodified GO showed ~5% inhibition. Inhibition studies of functionalised GO bearing different amino-acid ligands are currently in progress to determine how ligand structure influences CHY binding and activity.

85. Epoxy Polymers Based on Covalent Adaptable Networks: A Sustainable Approach for High Performance Protective Coatings

Ewa Krzyzanowska, Chemistry, 3-4pm

Epoxy thermosets possess high mechanical strength and durability which make them highly utilised in high performance applications. Despite this, their permanent crosslinks make them unsuitable for recycling or reprocessing, unlike thermoplastics which can be melted and reshaped. The development of polymeric materials that can create a bridge between these two classes of polymers can give rise to a new class of materials with enhanced properties. Covalent adaptable networks (CANs) offer a solution by introducing dynamic bonds that can be activated upon a certain stimulus extending the service life, reducing material usage as well as CO2 emissions. Here we investigate different chemistries which operate via associative and dissociative mechanisms to enable the synthesis of materials with desired characteristics for asset protection. 

90. Self-driving lab for personal care formulation optimisation 

Sivarajan Sivakumar , Chemistry, 3-4pm

The need to design novel personal care formulations quickly is vital to meet consumer demands, cost reduction as well as sustainability goals. Hence, focus of this project is to build a high throughput automated milli-fluidic platform to enable rapid sample screening for aqueous surfactant-electrolyte-water combinations with in-line capillary viscometry, polarised light microscopy and small angle x-ray scattering (SAXS) to analyse the rheological properties and morphologies present in these formulations. The self-driving aspect of the project arises from using machine learning to interrogate the data collected from the platform and suggest further experiments to run until the key objectives which are optimal viscosity, low cost and reduced greenhouse gas emission (GHG) are met.