High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials

- Baker, Sophie, Pagotto, Joshua, Duignan, Timothy T., Page, Alister J.

Group and period-based representations for improved machine learning prediction of heterogeneous alloy catalysts

- Li, Xinyu, Chiong, Raymond, Page, Alister J.

Low-Cost Pt Alloys for Heterogeneous Catalysis Predicted by Density Functional Theory and Active Learning

- Li, Xinyu, Chiong, Raymond, Hu, Zhongyi, Page, Alister J.

Materials design and optimization for next-generation solar cell and light-emitting technologies

- Manzhos, Sergei, Chueh, Chu-Chen, Giorgi, Giacomo, Kubo, Takaya, Saianand, Gopalan, Lüder, Johann, Sonar, Prashant, Ihara, Manabu

Amphiphilically Nanostructured Deep Eutectic Solvents

- McDonald, Samila, Murphy, Thomas, Imberti, Silvia, Warr, Gregory G., Atkin, Rob

Li⁺ local structure in li-tetraglyme solvate ionic liquid revealed by neutron total scattering experiments with the ⁶/⁷Li Isotopic Substitution Technique (letter)

- Saito, Soshi, Watanabe, Hikari, Watanabe, Masayoshi, Kameda, Yasuo, Umebayashi, Yasuhiro, Hayashi, Yutaka, Matsugami, Masaru, Tsuzuki, Seji, Seki, Shiro, Canongia Lopes, José N., Atkin, Rob, Ueno, Kazuhide, Dokko, Kaoru

Molecular resolution in situ imaging of spontaneous graphene exfoliation

- Elbourne, Aaron, McLean, Ben, Voitchovsky, Kislon, Warr, Gregory G., Atkin, Rob

Ionic liquid adsorption and nanotribology at the silica-oil interface: hundred-fold dilution in oil lubricates as effectively as the pure ionic liquid

- Li, Hua, Cooper, Peter K., Somers, Anthony E., Rutland, Mark W., Howlett, Patrick C., Forsyth, Maria, Atkin, Rob

Jumping, rotating, and flapping: the atomic-scale motion of thiophene on Cu(111)

- Lechner, Barbara A. J., Sacchi, Marco, Jardine, Andrew P., Hedgeland, Holly, Allison, William, Ellis, John, Jenkins, Stephen J., Dastoor, Paul C., Hinch, B. J.

Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations

- Li, Hai-Bei, Page, Alister J., Irle, Stephan, Morokuma, Keiji

Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates

- Li, Hai-Bei, Page, Alister J., Irle, Stephan, Morokuma, Keiji

Surprising particle stability and rapid sedimentation rates in an ionic liquid

- Smith, Jacob A., Werzer, Oliver, Webber, Grant B., Warr, Gregory G., Atkin, Rob