Shi Jun Ang
Shi Jun Ang
Senior Scientist, Institute of High Performance Computing (A*STAR)
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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
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
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
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
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
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
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
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
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
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
Composite Machine Learning Strategy for Natural Products Taxonomical Classification and Structural Insights
Q Xu, A Tan, L Guo, YH Lim, D Tay, SJ Ang
Benchmarking tandem mass spectra of small natural product molecules via ab initio molecular dynamics
N Yeo, D Tay, SJ Ang
Halogen-Bonded Materials
SJ Ang
National Univeristy of Singapore, 2018
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