Unravelling Chemical Interactions with Principal Interacting Orbital Analysis von Zhang, Jing‐Xuan, Sheong, Fu Kit, Lin, Zhenyang

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Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction von Zhang, Jing‐Xuan, Sheong, Fu Kit, Lin, Zhenyang

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Accurate Analysis of Anisotropic Carrier Mobility and Structure-property Relationships in Organic BOXD Crystalline Materials von Wang, Shi-Ping, Wang, Yu, Chen, Fang-Yi, Wang, Hai-Tao, Sheong, Fu-Kit, Bai, Fu-Quan, Zhang, Hong-Xing

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Principal interacting spin orbital: understanding the fragment interactions in open-shell systems von Sheong, Fu Kit, Zhang, Jing-Xuan, Lin, Zhenyang

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An efficient Bayesian kinetic lumping algorithm to identify metastable conformational states via Gibbs sampling von Wang, Wei, Liang, Tong, Sheong, Fu Kit, Fan, Xiaodan, Huang, Xuhui

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An [Au13]5+ Approach to the Study of Gold Nanoclusters von Sheong, Fu Kit, Zhang, Jing-Xuan, Lin, Zhenyang

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Beyond the Nucleophilic Role of Metal–Boryl Complexes in Borylation Reactions von Guo, Xueying, Yang, Tilong, Sheong, Fu Kit, Lin, Zhenyang

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Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O Substrates von Yang, Tilong, Sheong, Fu Kit, Lin, Zhenyang

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A deep learning framework to predict binding preference of RNA constituents on protein surface von Lam, Jordy Homing, Li, Yu, Zhu, Lizhe, Umarov, Ramzan, Jiang, Hanlun, Héliou, Amélie, Sheong, Fu Kit, Liu, Tianyun, Long, Yongkang, Li, Yunfei, Fang, Liang, Altman, Russ B., Chen, Wei, Huang, Xuhui, Gao, Xin

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RPnet: a reverse-projection-based neural network for coarse-graining metastable conformational states for protein dynamics von Gu, Hanlin, Wang, Wei, Cao, Siqin, Unarta, Ilona Christy, Yao, Yuan, Sheong, Fu Kit, Huang, Xuhui

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Marriage of High‐Throughput Gradient Surface Generation With Statistical Learning for the Rational Design of Functionalized Biomaterials von Fang, Zhou, Zhang, Meng, Wang, Huaiming, Chen, Junjian, Yuan, Haipeng, Wang, Mengyao, Ye, Silin, Jia, Yong‐Guang, Sheong, Fu Kit, Wang, Yingjun, Wang, Lin

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Markov State Models Reveal a Two-Step Mechanism of miRNA Loading into the Human Argonaute Protein: Selective Binding followed by Structural Re-arrangement von Jiang, Hanlun, Sheong, Fu Kit, Zhu, Lizhe, Gao, Xin, Bernauer, Julie, Huang, Xuhui

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TAPS: A traveling-salesman based automated path searching method for functional conformational changes of biological macromolecules von Zhu, Lizhe, Sheong, Fu Kit, Cao, Siqin, Liu, Song, Unarta, Ilona C., Huang, Xuhui

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Cobalt(I) Pincer Complexes: Four‐ versus Five‐Coordination von Yang, Tilong, Chan, Hok Tsun, Wong, Wing Hei Marco, Chan, Ka Lok, Sheong, Fu Kit, Lin, Zhenyang

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Path lumping: An efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems von Meng, Luming, Sheong, Fu Kit, Zeng, Xiangze, Zhu, Lizhe, Huang, Xuhui

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Inter-ligand delocalisations in transition metal complexes containing multiple non-innocent ligands von Wan, Ho Chuen, Zhang, Jing-Xuan, Leung, Chung Sum, Sheong, Fu Kit, Lin, Zhenyang

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Modular bonding picture for aromatic borometallic molecular wheels von Sheong, Fu Kit, Zhang, Jing-Xuan, Lin, Zhenyang

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Catalytic Enantioselective Intermolecular Desymmetrization of Azetidines von Wang, Zhaobin, Sheong, Fu Kit, Sung, Herman H. Y, Williams, Ian D, Lin, Zhenyang, Sun, Jianwei

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Donor polymer based on alkylthiophene side chains for efficient non-fullerene organic solar cells: insights into fluorination and side chain effects on polymer aggregation and blen... von Liu, Jing, Ma, Lik-Kuen, Li, Zhengke, Hu, Huawei, Sheong, Fu Kit, Zhang, Guangye, Ade, Harald, Yan, He

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Microsecond timescale MD simulations at the transition state of PmHMGR predict remote allosteric residues von Quinn, Taylor R., Steussy, Calvin N., Haines, Brandon E., Lei, Jinping, Wang, Wei, Sheong, Fu Kit, Stauffacher, Cynthia, Huang, Xuhui, Norrby, Per-Ola, Helquist, Paul, Wiest, Olaf

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