Shi Jun Ang

Modeling halogen bonding with planewave density functional theory: Accuracy and challenges

Ming Wah Wong, Shi Jun Ang, Cher Tian Ser, 2019, J. Comput. Chem..

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Shi Jun Ang, R. Gómez-Bombarelli, Wujie Wang, 2020 .

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

Shi Jun Ang, M. W. Wong, A. M. Mak, 2018, Physical chemistry chemical physics : PCCP.

Active learning accelerates ab initio molecular dynamics on reactive energy surfaces

Shi Jun Ang, Simon Axelrod, Rafael Gómez-Bombarelli, 2021, Chem.

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

Shi Jun Ang, Hongwei Yan, M. Duchamp, 2023, Nature Communications.

Site specificity of halogen bonding involving aromatic acceptors.

Shi Jun Ang, M. W. Wong, M. Sullivan, 2018, Physical chemistry chemical physics : PCCP.

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

Shi Jun Ang, Dillon W P Tay, Naythan Z X Yeo, 2023, Scientific data.