Outputs (128)

Autonomous Mobile Robots for Exploratory Synthetic Chemistry (2024)
Journal Article
Dai, T., Vijayakrishnan, S., Szczypiński, F. T., Ayme, J.-F., Simaei, E., Fellowes, T., Clowes, R., Kotopanov, L., Shields, C. E., Zhou, Z., Ward, J. W., & Cooper, A. I. (2024). Autonomous Mobile Robots for Exploratory Synthetic Chemistry. Nature, 635, 890-897. https://doi.org/10.1038/s41586-024-08173-7

Autonomous laboratories can accelerate discoveries in chemical synthesis, but this requires automated measurements coupled with reliable decision-making1,2. Most autonomous laboratories involve bespoke automated equipment3--6, and reaction outcomes a... Read More about Autonomous Mobile Robots for Exploratory Synthetic Chemistry.

Balance between photoreduction efficiency, cofactor affinity, and allosteric coupling of halogenase flavoenzymes (2024)
Journal Article
Diepold, N., Reese, F., Prior, T., Schnepel, C., Sewald, N., & Kottke, T. (2025). Balance between photoreduction efficiency, cofactor affinity, and allosteric coupling of halogenase flavoenzymes. Photochemical & Photobiological Sciences, 24, 37-51. https://doi.org/10.1007/s43630-024-00670-y

Flavin-dependent halogenases (FDHs) are promising candidates for the sustainable production of halogenated organic molecules by biocatalysis. FDHs require only oxygen, halide and a fully reduced flavin adenine dinucleotide (FADH ) cofactor to generat... Read More about Balance between photoreduction efficiency, cofactor affinity, and allosteric coupling of halogenase flavoenzymes.

Dissipative particle dynamics parametrisation using infinite dilution activity coefficients: the impact of bonding (2024)
Journal Article
Hendrikse, R. L., Amador, C., & Wilson, M. R. (2025). Dissipative particle dynamics parametrisation using infinite dilution activity coefficients: the impact of bonding. Physical Chemistry Chemical Physics, 27(3), 1554-1566. https://doi.org/10.1039/d4cp03791j

Dissipative particle dynamics (DPD) simulations have proven to be a valuable coarse-grained simulation technique for studying complex systems such as surfactant and polymer solutions. However, the best method to use in parametrising DPD systems is no... Read More about Dissipative particle dynamics parametrisation using infinite dilution activity coefficients: the impact of bonding.

Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective. (2024)
Journal Article
Wibowo-Teale, A. M., Huynh, B. C., Helgaker, T., & Tozer, D. J. (2025). Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective. Journal of Chemical Theory and Computation, 21(1), 124-137. https://doi.org/10.1021/acs.jctc.4c01038

Classical reaction barriers in density-functional theory are considered from the perspective of the density-fixed adiabatic connection. A 'reaction adiabatic-connection integrand', , is introduced, where λ is the electron-electron interaction streng... Read More about Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective..

Exploring the determinants of household water treatment in Kabul: A COM-B model perspective in a low-income context (2024)
Journal Article
Hamidi, M. D., Haenssgen, M. J., & Greenwell, H. C. (2025). Exploring the determinants of household water treatment in Kabul: A COM-B model perspective in a low-income context. World Development, 188, Article 106902. https://doi.org/10.1016/j.worlddev.2024.106902

Access to clean drinking water remains a major challenge in low- and middle-income countries, causing premature death from waterborne diseases, especially in water-insecure settings such as Afghanistan. While technologies and solutions for household-... Read More about Exploring the determinants of household water treatment in Kabul: A COM-B model perspective in a low-income context.

Biocatalytic synthesis of ribonucleoside analogues using nucleoside transglycosylase-2 (2024)
Journal Article
Salihovic, A., Ascham, A., Rosenqvist, P. S., Taladriz-Sender, A., Hoskisson, P. A., Hodgson, D. R. W., Grogan, G., & Burley, G. A. (2025). Biocatalytic synthesis of ribonucleoside analogues using nucleoside transglycosylase-2. Chemical Science, 16(3), 1302-1307. https://doi.org/10.1039/d4sc07521h

Ribonucleosides are essential building blocks used extensively in antiviral and oligonucleotide therapeutics. A major challenge in the further development of nucleoside analogues for therapeutic applications is access to scalable and environmentally... Read More about Biocatalytic synthesis of ribonucleoside analogues using nucleoside transglycosylase-2.

Electron Loss and Dissociation Pathways of a Complex Dicarboxylate Dianion: EDTA 2– (2024)
Journal Article
Gibbard, J. A. (2024). Electron Loss and Dissociation Pathways of a Complex Dicarboxylate Dianion: EDTA 2–. The Journal of Physical Chemistry A, 128(51), 11005-11011. https://doi.org/10.1021/acs.jpca.4c06679

Photoelectron imaging of the doubly deprotonated ethylenediaminetetraacetic acid dianion (EDTA2–) at variable wavelengths indicates two electron loss pathways: direct detachment and thermionic emission from monoanions. The structure of EDTA2– is also... Read More about Electron Loss and Dissociation Pathways of a Complex Dicarboxylate Dianion: EDTA 2–.

A Series of Enantiopure BEDT-TTF-acetamide Derivatives with Two Stereogenic Centres. (2024)
Journal Article
Wallis, J. D., Martin, L., Ogar, J., Short, J. I., Rusbridge, E. K., Yang, S., & Blundell, T. J. (in press). A Series of Enantiopure BEDT-TTF-acetamide Derivatives with Two Stereogenic Centres. New Journal of Chemistry, https://doi.org/10.1039/d4nj03967j

A method for the synthesis of twelve enantiopure derivatives of BEDT-TTF which have two stereogenic centres is reported comprising six diastereomeric pairs. The donors are derivatives of enantiopure (BEDT-TTF)-acetamide bearing a chiral substituent o... Read More about A Series of Enantiopure BEDT-TTF-acetamide Derivatives with Two Stereogenic Centres..

Site-Selective Ligand Functionalization Reverses Hypsochromic Luminescence Shifts in Platinum(II) Complexes of Benzannulated NCN-Coordinating Ligands. (2024)
Journal Article
Ortiz, R. J., Garcia-Torres, E., Brothwood, P. L., Williams, J. A. G., Herbert, D. E., & Brothwood, P. L. (2025). Site-Selective Ligand Functionalization Reverses Hypsochromic Luminescence Shifts in Platinum(II) Complexes of Benzannulated NCN-Coordinating Ligands. Chemistry - A European Journal, 31(6), Article e202403766. https://doi.org/10.1002/chem.202403766

Ligands containing phenanthridine (benzo[c]quinoline) have presented notable exceptions to the conventional logic that increasing ligand benzannulation leads to bathochromic (red) shifts in the absorption and emission of their coordination complexes.... Read More about Site-Selective Ligand Functionalization Reverses Hypsochromic Luminescence Shifts in Platinum(II) Complexes of Benzannulated NCN-Coordinating Ligands..

The interplay between hydrogen bonds and stacking/T-type interactions in molecular cocrystals (2024)
Journal Article
Cruz-Cabeza, A., Spackman, P., & Hall, A. (2024). The interplay between hydrogen bonds and stacking/T-type interactions in molecular cocrystals. Communications Chemistry, 7(1), Article 284. https://doi.org/10.1038/s42004-024-01380-3

Supramolecular synthon and hydrogen bond pairing approaches have influenced the understanding of cocrystal formation for decades, but are hydrogen bonds really the dominant interaction in cocrystals? To investigate this, an extensive analysis of 1:1... Read More about The interplay between hydrogen bonds and stacking/T-type interactions in molecular cocrystals.