| Active learning accelerates ab initio molecular dynamics on reactive energy surfaces SJ Ang, W Wang, D Schwalbe-Koda, S Axelrod, R Gómez-Bombarelli Chem, 2021 | 58 | 2021 |
| Nature of halogen bonding involving π-systems, nitroxide radicals and carbenes: a highlight of the importance of charge transfer SJ Ang, AM Mak, MW Wong Physical Chemistry Chemical Physics 20 (41), 26463-26478, 2018 | 28 | 2018 |
| Site specificity of halogen bonding involving aromatic acceptors SJ Ang, AM Mak, MB Sullivan, MW Wong Physical Chemistry Chemical Physics 20 (13), 8685-8694, 2018 | 22 | 2018 |
| Dynamics of the fcc-to-bcc phase transition in single-crystalline PdCu alloy nanoparticles Y Jiang, M Duchamp, SJ Ang, H Yan, TL Tan, U Mirsaidov Nature Communications 14 (1), 104, 2023 | 17 | 2023 |
| Does Halogen Bonding Promote Intersystem Crossing and Phosphorescence in Benzaldehyde? SJ Ang, TS Chwee, MW Wong The Journal of Physical Chemistry C 122 (23), 12441-12447, 2018 | 15 | 2018 |
| Pyrrolo [3, 4-c] pyridine-1, 2-dione: a new electron acceptor for electrochromic conjugated polymers TP Vo, MH Chua, SJ Ang, KLO Chin, XYD Soo, ZM Png, TLD Tam, Q Zhu, ... Polymer Chemistry 13 (47), 6512-6524, 2022 | 11 | 2022 |
| Modeling halogen bonding with planewave density functional theory: Accuracy and challenges SJ Ang, CT Ser, MW Wong Journal of Computational Chemistry 40 (20), 1829-1835, 2019 | 9 | 2019 |
| 67 million natural product-like compound database generated via molecular language processing DWP Tay, NZX Yeo, K Adaikkappan, YH Lim, SJ Ang Scientific Data 10 (1), 296, 2023 | 7 | 2023 |
| Aggregation Induced Emission‐active Poly (acrylates) for Electrofluorochromic Detection of Nitroaromatic Compounds MH Chua, KLO Chin, SJ Ang, XYD Soo, ZM Png, Q Zhu, J Xu ChemPhotoChem, 2022 | 6 | 2022 |
| Enhancing the photocatalytic upcycling of polystyrene to benzoic acid: a combined computational-experimental approach for acridinium catalyst design A Ong, ZC Wong, KLO Chin, WW Loh, MH Chua, SJ Ang, JYC Lim Chemical Science 15 (3), 1061-1067, 2024 | 5 | 2024 |
| Composite Machine Learning Strategy for Natural Products Taxonomical Classification and Structural Insights Q Xu, A Tan, L Guo, YH Lim, D Tay, SJ Ang | | 2024 |
| Benchmarking tandem mass spectra of small natural product molecules via ab initio molecular dynamics N Yeo, D Tay, SJ Ang | | 2023 |
| Halogen-Bonded Materials SJ Ang National Univeristy of Singapore, 2018 | | 2018 |
Rafael Gómez-BombarelliAssociate Professor, MIT DMSE在 mit.edu 的电子邮件经过验证
