The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods von Mo, Yirong, Danovich, David, Shaik, Sason

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Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory von Mo, Yirong, Bao, Peng, Gao, Jiali

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Inter-anion chalcogen bonds: Are they anti-electrostatic in nature? von Fan, Dan, Chen, Li, Wang, Changwei, Yin, Shiwei, Mo, Yirong

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Theoretical Analysis of the Rotational Barrier of Ethane von Mo, Yirong, Gao, Jiali

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Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods von Mo, Yirong, Danovich, David, Shaik, Sason

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The origins of the directionality of noncovalent intermolecular interactions von Wang, Changwei, Guan, Liangyu, Danovich, David, Shaik, Sason, Mo, Yirong

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Heterochiral coupling to bilateral β-turn structured azapeptides bearing two remote chiral centers von Yan, Xiaosheng, Cao, Jinlian, Luo, Huan, Li, Zhao, Cao, Zexing, Mo, Yirong, Jiang, Yun-Bao

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Single-handed supramolecular double helix of homochiral bis(N-amidothiourea) supported by double crossed C−I···S halogen bonds von Yan, Xiaosheng, Zou, Kunshan, Cao, Jinlian, Li, Xiaorui, Zhao, Zhixing, Li, Zhao, Wu, Anan, Liang, Wanzhen, Mo, Yirong, Jiang, Yunbao

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A Critical Analysis on the Rotation Barriers in Butane von Mo, Yirong

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Electride‐Sponsored Radical‐Controlled CO2 Reduction to Organic Acids: A Computational Design von Qi, Mengyu, Tang, Chuankai, Zhou, Zhongjun, Ma, Fang, Mo, Yirong

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A strong dependence of the CH3 internal rotation barrier on conformation in thioacetic acid: Microwave measurements and an energy decomposition analysis von Smith, C. J., Huff, Anna K., Zhang, Huaiyu, Mo, Yirong, Leopold, Kenneth R.

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XMVB 2.0: A new version of Xiamen valence bond program von Chen, Zhenhua, Ying, Fuming, Chen, Xun, Song, Jinshuai, Su, Peifeng, Song, Lingchun, Mo, Yirong, Zhang, Qianer, Wu, Wei

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On the Bonding Nature in the Crystalline Tri‐Thorium Cluster: Core‐Shell Syngenetic σ‐Aromaticity von Lin, Xuhui, Mo, Yirong

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Can QTAIM Topological Parameters Be a Measure of Hydrogen Bonding Strength? von Mo, Yirong

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Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD) von Zhang, Xin, Zhao, Yuan, Yan, Honggao, Cao, Zexing, Mo, Yirong

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On the Nature of Blueshifting Hydrogen Bonds von Mo, Yirong, Wang, Changwei, Guan, Liangyu, Braïda, Benoît, Hiberty, Philippe C., Wu, Wei

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Amino Acid Chiral Selection Via Weak Interactions in Stellar Environments: Implications for the Origin of Life von Famiano, Michael A., Boyd, Richard N., Kajino, Toshitaka, Onaka, Takashi, Mo, Yirong

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Is cyclobutadiene really highly destabilized by antiaromaticity? von Wu, Judy I-Chia, Mo, Yirong, Evangelista, Francesco Alfredo, von Ragué Schleyer, Paul

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High entropy oxides: New superior supports for single atom catalysts von Tukur, Panesun, Tukur, Frank, Mo, Yirong, Yan, Qiangu, Dun, Chaochao, Wei, Jianjun

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Block-Localized Wavefunction (BLW) Method at the Density Functional Theory (DFT) Level von Mo, Yirong, Song, Lingchun, Lin, Yuchun

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