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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Inactivating microorganisms in water by using a novel Ag/CuS/carbon cloth composite for photo-electrocatalytic performance von Zou, Liezhao, Li, Zhiguo, Sun, Tong, Zhu, Xiaofeng, Li, Jintao, Cui, Yabing, Zhao, Bohua, Zhang, Qianer, Song, Yingqi

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XMVB: A program for ab initio nonorthogonal valence bond computations von Song, Lingchun, Mo, Yirong, Zhang, Qianer, Wu, Wei

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The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory von Mo, Yirong, Wu, Wei, Song, Lingchun, Lin, Menghai, Zhang, Qianer, Gao, Jiali

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A Theoretical Exploration of the 1,3-Dipolar Cycloadditions onto the Sidewalls of (n,n) Armchair Single-Wall Carbon Nanotubes von Lu, Xin, Tian, Feng, Xu, Xin, Wang, Nanqin, Zhang, Qianer

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Charge Transfer in the Electron Donor−Acceptor Complex BH3NH3 von Mo, Yirong, Song, Lingchun, Wu, Wei, Zhang, Qianer

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Diradical Mechanisms for the Cycloaddition Reactions of 1,3-Butadiene, Benzene, Thiophene, Ethylene, and Acetylene on a Si(111)-7×7 Surface von Lu, Xin, Wang, Xinlan, Yuan, Qinghong, Zhang, Qianer

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Organic Functionalization of the Sidewalls of Carbon Nanotubes by Diels−Alder Reactions:  A Theoretical Prediction von Lu, Xin, Tian, Feng, Wang, Nanqin, Zhang, Qianer

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The [2+1] Cycloadditions of Dichlorocarbene, Silylene, Germylene, and Oxycarbonylnitrene onto the Sidewall of Armchair (5,5) Single-Wall Carbon Nanotube von Lu, Xin, Tian, Feng, Zhang, Qianer

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The discovery of novel imidazo[1,2-]pyridine derivatives as covalent anticancer agents von Song, Qin, Zhang, Qianer, Fan, Xuejing, Kayaat, Fatmata, Lv, Ruicheng, Li, Jing, Wang, Yong

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The discovery of novel imidazo1,2-apyridine derivatives as covalent anticancer agents von Song, Qin, Zhang, Qianer, Fan, Xuejing, Kayaat, Fatmata, Lv, Ruicheng, Li, Jing, Wang, Yong

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Synthesis and bioactivity evaluation of ferrocene-based hydroxamic acids as selective histone deacetylase 6 inhibitors von Yan, Jiangkun, Yue, Kairui, Fan, Xuejing, Xu, Ximing, Wang, Jing, Qin, Mengting, Zhang, Qianer, Hou, Xiaohan, Li, Xiaoyang, Wang, Yong

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Steric Strain versus Hyperconjugative Stabilization in Ethane Congeners von Song, Lingchun, Lin, Yuchun, Wu, Wei, Zhang, Qianer, Mo, Yirong

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Static Polarizabilities of Copper Cluster Monocarbonyls CunCO (n = 2−13) and Selectivity of CO Adsorption on Copper Clusters von CAO, Zexing, WANG, Yanjin, ZHU, Jun, WU, Wei, ZHANG, Qianer

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Geometry optimization of Cn (n = 2-30) with genetic algorithm von Zhang, Congjie, Xu, Xin, Wu, Haishun, Zhang, Qianer

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Enzymatic and catalytic reduction of dinitrogen to ammonia: Density functional theory characterization of alternative molybdenum active sites von Cao, Zexing, Zhou, Zhaohui, Wan, Huilin, Zhang, Qianer

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Importance of Electronic Delocalization on the C−N Bond Rotation in HCX(NH2) (X = O, NH, CH2, S, and Se) von Mo, Yirong, Schleyer, Paul von Ragué, Wu, Wei, Lin, Menghai, Zhang, Qianer, Gao, Jiali

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What Definitively Controls the Photochemical Activity of Methylbenzonitriles and Methylanisoles? Insights from Theory von Xu, Xuefei, Cao, Zexing, Zhang, Qianer

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Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives von Xu, Xuefei, Cao, Zexing, Zhang, Qianer

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Density functional study of multiple H2 adsorption and activation on a Pd6 cluster von Wang, Yanjin, Cao, Zexing, Zhang, Qianer

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