Professor SIMON WOODWARD's Outputs (51)

The Facile Synthesis of Exogenous Lewis-Base-Free Amidoalanes: A Structural Comparison (2025)
Journal Article
Hemsworth, J., Vinogradov, A., Lewis, W., Woodward, S., & Willcox, D. (2025). The Facile Synthesis of Exogenous Lewis-Base-Free Amidoalanes: A Structural Comparison. Molecules, 30(5), Article 986. https://doi.org/10.3390/molecules30050986

A simple one-pot reaction of LiAlH4, AlCl3, and a secondary amine HNR2 [R = Et, iPr, iBu, cyclo-C6H11, (CH2)4, and (CH2)5] in hydrocarbon solvents results in the formation of exogenous Lewis-base-free amidoalanes [H2Al(NR2)]n (n = 2 or 3) as crystall... Read More about The Facile Synthesis of Exogenous Lewis-Base-Free Amidoalanes: A Structural Comparison.

Homogeneous catalyst graph neural network: A human-interpretable graph neural network tool for ligand optimization in asymmetric catalysis (2025)
Journal Article
Aguilar-Bejarano, E., Özcan, E., Rit, R. K., Li, H., Lam, H. W., Moore, J. C., Woodward, S., & Figueredo, G. (2025). Homogeneous catalyst graph neural network: A human-interpretable graph neural network tool for ligand optimization in asymmetric catalysis. iScience, 28(3), Article 111881. https://doi.org/10.1016/j.isci.2025.111881

Optimization of metal-ligand asymmetric catalysts is usually done by empirical trials, where the ligand is arbitrarily modified, and the new catalyst is re-evaluated in the lab. This procedure is not efficient and alternative strategies are highly de... Read More about Homogeneous catalyst graph neural network: A human-interpretable graph neural network tool for ligand optimization in asymmetric catalysis.

Gold(I)‐Catalyzed Nucleophilic Propargylation of Azinium Ions via Hydroxydihydroazine Intermediates (2025)
Journal Article
Smithson, J., O'Brien, L., Jones, K. D., Argent, S. P., Wheelhouse, K. M., Woodward, S., Ermanis, K., & Lam, H. W. (2025). Gold(I)‐Catalyzed Nucleophilic Propargylation of Azinium Ions via Hydroxydihydroazine Intermediates. Chemistry - A European Journal, 31(9), Article e202404153. https://doi.org/10.1002/chem.202404153

The nucleophilic propargylation of azinium ions with a propargylboronate proceeds efficiently under gold(I) catalysis. A range of N-alkylated pyridinium, quinolinium, and pyrazinium ions undergo propargylation with good yields and high regioselectivi... Read More about Gold(I)‐Catalyzed Nucleophilic Propargylation of Azinium Ions via Hydroxydihydroazine Intermediates.

Data Checking of Asymmetric Catalysis Literature Using a Graph Neural Network Approach (2025)
Journal Article
Aguilar-Bejarano, E., Deorukhkar, V., & Woodward, S. (2025). Data Checking of Asymmetric Catalysis Literature Using a Graph Neural Network Approach. Molecules, 30(2), Article 355. https://doi.org/10.3390/molecules30020355

The range of chemical databases available has dramatically increased in recent years, but the reliability and quality of their data are often negatively affected by human-error fidelity. The size of chemical databases can make manual data curation/ch... Read More about Data Checking of Asymmetric Catalysis Literature Using a Graph Neural Network Approach.

Synthesis, anti-diabetic profiling and molecular docking studies of 2-(2- arylidenehydrazinyl)thiazol-4(5H)-ones (2024)
Journal Article
Mehmood, H., Haroon, M., Akhtar, T., Woodward, S., Haq, S., & Alshehri, S. M. (2024). Synthesis, anti-diabetic profiling and molecular docking studies of 2-(2- arylidenehydrazinyl)thiazol-4(5H)-ones. Future Medicinal Chemistry, 16(12), 1255-1266

Aims: To synthesize novel more potent anti-diabetic agents. Methodology: A simple cost effective Hantzsch's synthetic strategy was used to synthesize 2-(2-arylidenehydrazinyl)thiazol-4(5H)-ones. Results: Fifteen new 2-(2-arylidenehydrazinyl)thiazol-4... Read More about Synthesis, anti-diabetic profiling and molecular docking studies of 2-(2- arylidenehydrazinyl)thiazol-4(5H)-ones.

Synthesis of Substituted Arylidene Hydrazinyl Trifluoromethyl Thiazole Derivatives and their Antibacterial Studies using different Genes Expression (2024)
Journal Article
Abed, A. A., Adnan Abid, M., Turki, A., Haroon, M., Mehmood, H., Akhtar, T., & Woodward, S. (2024). Synthesis of Substituted Arylidene Hydrazinyl Trifluoromethyl Thiazole Derivatives and their Antibacterial Studies using different Genes Expression. ChemistrySelect, 9(17), Article e202401206. https://doi.org/10.1002/slct.202401206

Cyclization of substituted thiosemicarbazones with 3-bromo-1,1,1-trifluoroacetone affords new 2-(arylidenehydrazinyl)-4-trifluoromethylthiazoles (3 a–m, 13 examples, 71–89 %). These compounds were synthesized in two steps and characterized using 1H-,... Read More about Synthesis of Substituted Arylidene Hydrazinyl Trifluoromethyl Thiazole Derivatives and their Antibacterial Studies using different Genes Expression.

Probing the Mechanism of Action of Bis(phenolato) Amine (ONO Donor Set) Titanium(IV) Anticancer Agents (2024)
Journal Article
Musa, M., Abid, M., Bradshaw, T. D., Boocock, D. J., Coveney, C., Argent, S. P., & Woodward, S. (2024). Probing the Mechanism of Action of Bis(phenolato) Amine (ONO Donor Set) Titanium(IV) Anticancer Agents. Journal of Medicinal Chemistry, 67(4), 2732-2744. https://doi.org/10.1021/acs.jmedchem.3c01874

The need for anticancer therapies that overcome metallodrug resistance while minimizing adverse toxicities is targeted, herein, using titanium coordination complexes. Octahedral titanium­(IV) trans, mer-[Ti­{R1N­(CH2–2-MeO-4-R1-C6H2)2}2] [R1 = Et, al... Read More about Probing the Mechanism of Action of Bis(phenolato) Amine (ONO Donor Set) Titanium(IV) Anticancer Agents.

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., Rushforth, A. W., Kunakova, G., Niherysh, K., Korolkov, V., Kertfoot, J., Makarovsky, O., & 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.

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.

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., Pereira, H. J., & Amabilino, D. B. (2023). Conducting poly(3,4-ethylenedioxythiophene) materials with sustainable carrageenan counter-ions and their thermoelectric properties. Materials Advances, 4(22), 5573-5584. 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.

A Soluble ‘Ba(Ni-ett)’ (ett = 1,1,2,2-Ethenetetrathiolate) Derived Thermoelectric Material (2023)
Journal Article
Hu, Y., Rivers, G., Weir, M. P., Amabilino, D. B., Tuck, C. J., Wildman, R. D., Makarovsky, O., & Woodward, S. (2023). A Soluble ‘Ba(Ni-ett)’ (ett = 1,1,2,2-Ethenetetrathiolate) Derived Thermoelectric Material. Electronic Materials Letters, https://doi.org/10.1007/s13391-023-00454-z

We describe the synthesis and characterisation of the first of a new class of soluble ladder oligomeric thermoelectric material based on previously unutilised ethene-1,1,2,2-tetrasulfonic acid. Reaction of Ba(OH)2 and propionic acid at a 1:1 stoichio... Read More about A Soluble ‘Ba(Ni-ett)’ (ett = 1,1,2,2-Ethenetetrathiolate) Derived Thermoelectric Material.

ML meets MLn: machine learning in ligand promoted homogeneous catalysis (2023)
Journal Article
Hirst, J. D., Boobier, S., Coughlan, J., Streets, J., Jacob, P. L., Pugh, O., Özcan, E., & Woodward, S. (2023). ML meets MLn: machine learning in ligand promoted homogeneous catalysis. Artificial Intelligence Chemistry, 1(2), Article 100006. https://doi.org/10.1016/j.aichem.2023.100006

The benefits of using machine learning approaches in the design, optimisation and understanding of homogeneous catalytic processes are being increasingly realised. We focus on the understanding and implementation of key concepts, which serve as condu... Read More about ML meets MLn: machine learning in ligand promoted homogeneous catalysis.

Synthesis of Fluorinated Hydrazinylthiazole Derivatives: A Virtual and Experimental Approach to Diabetes Management (2023)
Journal Article
Mehmood, H., Akhtar, T., Haroon, M., Khalid, M., Woodward, S., Asghar, M. A., Baby, R., Orfali, R., & Perveen, S. (2023). Synthesis of Fluorinated Hydrazinylthiazole Derivatives: A Virtual and Experimental Approach to Diabetes Management. ACS Omega, 8(12), 11433-11446. https://doi.org/10.1021/acsomega.3c00265

A novel series of fluorophenyl-based thiazoles was synthesized following the Hanztsch method. All of the compounds were initially verified with physical parameters (color, melting point, retardation factor (Rf)), which were further confirmed by sever... Read More about Synthesis of Fluorinated Hydrazinylthiazole Derivatives: A Virtual and Experimental Approach to Diabetes Management.

A Scalable Synthesis of Chiral Himbert Diene Ligands for Asymmetric Catalysis (2023)
Journal Article
Rit, R., Li, H., Argent, S. P., Wheelhouse, K. M., Woodward, S., & Lam, H. W. (2023). A Scalable Synthesis of Chiral Himbert Diene Ligands for Asymmetric Catalysis. Advanced Synthesis and Catalysis, 365(10), 1629-1639. https://doi.org/10.1002/adsc.202300039

Chiral dienes are important ligands in asymmetric catalysis but they are less accessible than other commonly used ligands such as chiral bisphosphines. Here, we show that intramolecular [4 + 2] cycloaddition of a simply attained chiral allenecarboxan... Read More about A Scalable Synthesis of Chiral Himbert Diene Ligands for Asymmetric Catalysis.

Design, and synthesis of selectively anticancer 4-cyanophenyl substituted thiazol-2-ylhydrazones (2022)
Journal Article
Mehmood, H., Musa, M., Woodward, S., Hossan, M. S., Bradshaw, T. D., Haroon, M., Nortcliffe, A., & Akhtar, T. (2022). Design, and synthesis of selectively anticancer 4-cyanophenyl substituted thiazol-2-ylhydrazones. RSC Advances, 12(52), 34126-34141. https://doi.org/10.1039/d2ra03226k

Cyclization of substituted thiosemicarbazones with α-bromo-4-cyanoacetophenone allows rapid single-step sustainable syntheses of 4-cyanophenyl-2-hydrazinylthiazoles libraries (30 examples, 66–79%). All show anticancer efficacy against HCT-116 and MCF... Read More about Design, and synthesis of selectively anticancer 4-cyanophenyl substituted thiazol-2-ylhydrazones.

Catalysis enabled synthesis, structures, and reactivities of fluorinated S8-corona[n]arenes (n = 8–12) (2022)
Journal Article
Turley, A. T., Hanson-Heine, M. W. D., Argent, S. P., Hu, Y., Jones, T. A., Fay, M., & Woodward, S. (2023). Catalysis enabled synthesis, structures, and reactivities of fluorinated S8-corona[n]arenes (n = 8–12). Chemical Science, 14(1), 70-77. https://doi.org/10.1039/d2sc05348a

Previously inaccessible large S8-corona[n]arene macrocycles (n = 8-12) with alternating aryl and 1,4-C6F4 subunits are easily prepared on up to gram scales, without the need for chromatography (up to 45% yield, 10 different examples) through new high... Read More about Catalysis enabled synthesis, structures, and reactivities of fluorinated S8-corona[n]arenes (n = 8–12).

Synthesis of Arylidenehydrazinyl‐4‐methoxyphenylthiazole Derivatives: Docking Studies, Probing Type II Diabetes Complication Management Agents (2022)
Journal Article
Mehmood, H., Akhtar, T., Haroon, M., Tahir, E., Ehsan, M., Woodward, S., & Musa, M. (2022). Synthesis of Arylidenehydrazinyl‐4‐methoxyphenylthiazole Derivatives: Docking Studies, Probing Type II Diabetes Complication Management Agents. Chemistry and Biodiversity, 19(11), Article e202200824. https://doi.org/10.1002/cbdv.202200824

Thiazole has been a key scaffold in antidiabetic drugs. In quest of new and more effective drugs a simple, efficient, high yielding (67–79 %) and convenient synthesis of arylidenehydrazinyl-4-methoxyphenyl)thiazoles is accomplished over two steps. Th... Read More about Synthesis of Arylidenehydrazinyl‐4‐methoxyphenylthiazole Derivatives: Docking Studies, Probing Type II Diabetes Complication Management Agents.

Optimisation of Thimble simulations and quantum dynamics of multiple fields in real time (2022)
Journal Article
Woodward, S., Saffin, P. M., Mou, Z. G., & Tranberg, A. (2022). Optimisation of Thimble simulations and quantum dynamics of multiple fields in real time. Journal of High Energy Physics, 2022(10), Article 82. https://doi.org/10.1007/JHEP10%282022%29082

We apply the Generalised Thimble approach to the computation of exact path integrals and correlators in real-time quantum field theory. We first investigate the details of the numerical implementation and ways of optimizing the algorithm. We subseque... Read More about Optimisation of Thimble simulations and quantum dynamics of multiple fields in real time.

Rate of Formation of Industrial Lubricant Additive Precursors from Maleic Anhydride and Polyisobutylene (2022)
Journal Article
Streets, J., Proust, N., Parmar, D., Walker, G., Licence, P., & Woodward, S. (2022). Rate of Formation of Industrial Lubricant Additive Precursors from Maleic Anhydride and Polyisobutylene. Organic Process Research and Development, 26(9), 2749-2755. https://doi.org/10.1021/acs.oprd.2c00207

The Alder-ene reaction of neat polyisobutylene (PIB) and maleic anhydride (MAA) to produce the industrially important lubricant additive precursor polyisobutylene succinic anhydride (PIBSA) is studied at 150-180 °C. Under anaerobic conditions with [P... Read More about Rate of Formation of Industrial Lubricant Additive Precursors from Maleic Anhydride and Polyisobutylene.

Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task (2022)
Journal Article
Kok, Y. E., Woodward, S., Özcan, E., & Torres Torres, M. (2022). Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task. Molecular Informatics, 41(12), Article 2200068. https://doi.org/10.1002/minf.202200068

Chirality, the ability of some molecules to exist as two non-superimposable mirror images, profoundly influences both chemistry and biology. Advances in deep learning enable the automatic recognition of chemical structure diagrams, however, studies o... Read More about Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task.