Shi Jun Ang

Active learning accelerates ab initio molecular dynamics on reactive energy surfaces

Shi Jun Ang, Wujie Wang, Daniel Schwalbe‐Koda et al. · Chem · 2021 · 103 citations · Full text

Natural Sciences, Chemistry, Physics +16

Enhancing the photocatalytic upcycling of polystyrene to benzoic acid: a combined computational-experimental approach for acridinium catalyst design

Albert Ong, Zi Cheng Wong, Kang Le Osmund Chin et al. · Chemical Science · 2023 · 53 citations · Full text

Natural Sciences, Chemical Engineering, Chemistry +16

Dynamics of the fcc-to-bcc phase transition in single-crystalline PdCu alloy nanoparticles

Yingying Jiang, Martial Duchamp, Shi Jun Ang et al. · Nature Communications · 2023 · 51 citations · Full text

Natural Sciences, Materials Engineering, Materials Science +17

67 million natural product-like compound database generated via molecular language processing

Dillon W. P. Tay, Naythan Yeo, Krishnan Adaikkappan et al. · Scientific Data · 2023 · 44 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

Nature of halogen bonding involving π-systems, nitroxide radicals and carbenes: a highlight of the importance of charge transfer

Shi Jun Ang, Adrian M. Mak, Ming Wah Wong · Physical Chemistry Chemical Physics · 2018 · 30 citations

Natural Sciences, Chemistry, Computational Chemistry +9