| A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra CD Rankine, MMM Madkhali, TJ Penfold The Journal of Physical Chemistry A 124 (21), 4263-4270, 2020 | 65 | 2020 |
| Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics CD Rankine, TJ Penfold The Journal of Physical Chemistry A 125 (20), 4276-4293, 2021 | 54 | 2021 |
| Accurate, Affordable, and Generalizable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra Using the XANESNET Deep Neural Network CD Rankine, TJ Penfold The Journal of Chemical Physics 156 (16), 164102, 2022 | 19 | 2022 |
| Structure Retrieval in Liquid-Phase Electron Scattering J Yang, JPF Nunes, K Ledbetter, E Biasin, M Centurion, Z Chen, ... Physical Chemistry Chemical Physics 23 (2), 1308-1316, 2021 | 18 | 2021 |
| A Theoretical Investigation of Internal Conversion in 1,2-Dithiane Using Non-Adiabatic Multiconfigurational Molecular Dynamics CD Rankine, JPF Nunes, MS Robinson, PD Lane, DA Wann Physical Chemistry Chemical Physics 18 (39), 27170-27174, 2016 | 14 | 2016 |
| Linking Electronic Relaxation Dynamics and Ionic Photofragmentation Patterns for the Deprotonated UV Filter Benzophenone-4 NGK Wong, CD Rankine, CEH Dessent The Journal of Physical Chemistry Letters 12 (11), 2831-2836, 2021 | 13 | 2021 |
| The Role of Structural Representation in the Performance of a Deep Neural Network for X-ray Spectroscopy MMM Madkhali, CD Rankine, TJ Penfold Molecules 25 (11), 2715, 2020 | 13 | 2020 |
| Enhancing the Analysis of Disorder in X-ray Absorption Spectra: Application of Deep Neural Networks to T-Jump-X-ray Probe Experiments MMM Madkhali, CD Rankine, TJ Penfold Physical Chemistry Chemical Physics 23 (15), 9259-9269, 2021 | 12 | 2021 |
| On the Analysis of X-ray Absorption Spectra for Polyoxometallates E Falbo, CD Rankine, TJ Penfold Chemical Physics Letters 780, 138893, 2021 | 11 | 2021 |
| Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction: A New Lease of Life for the Only Gas Electron Diffractometer in the UK CD Rankine, JPF Nunes, TWBL Feixas, S Young, DA Wann The Journal of Physical Chemistry A 122 (25), 5656-5665, 2018 | 10 | 2018 |
| Direct Experimental Observation of in situ Dehydrogenation of an Amine–Borane System Using Gas Electron Diffraction AM Ja’o, SL Masters, DA Wann, CD Rankine, JPF Nunes, JC Guillemin The Journal of Physical Chemistry A 123 (32), 7104-7112, 2019 | 8 | 2019 |
| Measurement of the population of electrosprayed deprotomers of coumaric acids using UV–vis laser photodissociation spectroscopy NGK Wong, CD Rankine, CEH Dessent The Journal of Physical Chemistry A 125 (31), 6703-6714, 2021 | 7 | 2021 |
| An on-the-fly deep neural network for simulating time-resolved spectroscopy: Predicting the ultrafast ring opening dynamics of 1, 2-dithiane C Middleton, CD Rankine, TJ Penfold Physical Chemistry Chemical Physics 25 (19), 13325-13334, 2023 | 6 | 2023 |
| The Structure of Tris(chloromethyl)amine in the Gas Phase Using Quantum Chemical Calculations and Gas Electron Diffraction and as a Solid and Melt Using Raman Spectroscopy CD Rankine, SJ Atkinson, MR Waterland, SL Masters, DA Wann Structural Chemistry 29 (3), 803-813, 2018 | 6 | 2018 |
| A Deep Neural Network for Valence-to-Core X-ray Emission Spectroscopy TJ Penfold, CD Rankine Molecular Physics, e2123406, 2022 | 5 | 2022 |
| Beyond Structural Insight: A Deep Neural Network for the Prediction of Pt L-2/3-edge X-ray Absorption Spectra L Watson, CD Rankine, TJ Penfold Physical Chemistry Chemical Physics 24 (16), 9156-9167, 2022 | 5 | 2022 |
| Ultrafast Excited-State Dynamics of Promising Nucleobase Ancestor 2,4,6-Triaminopyrimidine CD Rankine Physical Chemistry Chemical Physics 23 (6), 4007-4017, 2021 | 4 | 2021 |
| Atmospheric breakdown chemistry of the new green solvent 2, 2, 5, 5-tetramethyloxolane via gas-phase reactions with OH and Cl radicals C Mapelli, JV Schleicher, A Hawtin, CD Rankine, FC Whiting, F Byrne, ... Atmospheric Chemistry and Physics Discussions 2022, 1-28, 2022 | 3 | 2022 |
| Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociation versus electron detachment following UV excitation NGK Wong, CD Rankine, CS Anstöter, CEH Dessent Physical Chemistry Chemical Physics 24 (28), 17068-17076, 2022 | 3 | 2022 |
| Utilizing the Combined Power of Theory and Experiment to Understand Molecular Structure–Solid-State and Gas-Phase Investigation of Morpholine Borane M Aliyu, DA Wann, CD Rankine, MIJ Polson, SL Masters Australian Journal of Chemistry 73 (8), 794-802, 2020 | 3 | 2020 |
