1001. Pravin A. Mane; Sandip Dey; Arup Kumar Pathak; Mukesh Kumar; Nattamai Bhuvanesh, Xantphos-Capped Pd(II) and Pt(II) Macrocycles of Aryldithiolates: Structural Variation and Catalysis in C–C Coupling Reaction. Inorganic Chemistry 2019, 58(5), 2965-2978.

1002. Chen Zhou; Chenyu Zeng; Bo Ma; Fuming Ying; Zhenhua Chen; Wei Wu, Novel implementation of seniority number truncated valence bond methods with applications to H22 chain. The Journal of Chemical Physics 2019, 151(19).

1003. Mengzhou Yang; Haiming Wu; Benben Huang; Zhixun Luo, Cluster−π Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene: The Distinctive Ag7+[C2H2]. The Journal of Physical Chemistry A 2019, 123(32), 6921-6926.

1004. Riddhish Pandharkar; Matthew R. Hermes; Christopher J. Cramer; Laura Gagliardi, Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method. The Journal of Physical Chemistry Letters 2019, 10(18), 5507-5513.

1005. Chen Zhou; Chenyu Zeng; Bo Ma; Fuming Ying; Zhenhua Chen; Wei Wu, Novel implementation of seniority number truncated valence bond methods with applications to H22 chain. The Journal of Chemical Physics 2019, 151(19).

1006. Chunying Rong; Dongbo Zhao; Tianjing Zhou; Siyuan Liu; Donghai Yu; Shubin Liu, Homogeneous Molecular Systems are Positively Cooperative, but Charged Molecular Systems are Negatively Cooperative. The Journal of Physical Chemistry Letters 2019, 10(8), 1716-1721.

1007. Zhen Tang; Zhen Jiang; Hongjiang Chen; Peifeng Su; Wei Wu, Energy decomposition analysis based on broken symmetry unrestricted density functional theory. The Journal of Chemical Physics 2019, 151(24).

1008. Ran Friedman, Simulations of Biomolecules in Electrolyte Solutions. Advanced Theory and Simulations 2019, 2(4).

1009. Changwei Wang; Yama Aman; Xiaoxi Ji; Yirong Mo, Tetrel bonding interaction: an analysis with the block-localized wavefunction (BLW) approach. Physical Chemistry Chemical Physics 2019, 21(22), 11776-11784.

1010. Congjie Zhang; Zhimin Wang; Jinshuai Song; Chunsen Li; Yirong Mo, Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study. Theoretical Chemistry Accounts 2019, 138(9).

1011. Fengxiang Zhou; Yuan Liu; Zhaoxu Wang; Tian Lu; Qingyuan Yang; Yi Liu; Baishu Zheng, A new type of halogen bond involving multivalent astatine: an ab initio study. Physical Chemistry Chemical Physics 2019, 21(28), 15310-15318.

1012. Xiaoping Yang; Huixue Li; Kun Yuan; Guofang Zuo; Zhifeng Li, The mutual noncovalent interactions based on metallophilic cluster and anions: A theoretical investigation of the molecular structure and spectroscopic properties of Host–Guest complexes. Journal of Theoretical and Computational Chemistry 2019, 18(06), 1950028-1950028.

1013. Siwat Chinaroj; Takeaki Iwamoto, Switchable dual bonding nature in silabicyclo[1.1.0]butanes that exhibit bond stretch isomerism. Journal of Physical Organic Chemistry 2019, 33(2).

1014. Fuming Ying; Chen Zhou; Peikun Zheng; Jiamin Luan; Peifeng Su; Wei Wu, λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter. Frontiers in Chemistry 2019.

1015. Tommaso Francese; Fernando Mota; Mercè Deumal; Juan J. Novoa; Remco W. A. Havenith; Ria Broer; Jordi Ribas‐Ariño, Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material. Crystal Growth & Design 2019, 19(4), 2329-2339.

1016. Xiaoyong Zhang; Jeremy N. Harvey, EVB and polarizable MM study of energy relaxation in fluorine–acetonitrile reactions. Physical Chemistry Chemical Physics 2019, 21(26), 14331-14340.

1017. Xuhui Lin; Wei Wu; Yirong Mo, Agostic Interactions in Early Transition‐Metal Complexes: Roles of Hyperconjugation, Dispersion, and Steric Effect. Chemistry - A European Journal 2019, 25(26), 6591-6599.

1018. Marija Baranac‐Stojanović; Milovan Stojanović, Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH2 group. Physical Chemistry Chemical Physics 2019, 21(18), 9465-9476.

1019. Miguel Morales-Toyo; Néstor Cubillán; Christopher Glidewell; Luis E. Seijas; Katerin Boscán-Meleán; Jelem Restrepo, Synthesis, crystal structure, and non-covalent interactions in 4-hydrazinobenzoic acid hydrochloride. Journal of Molecular Structure 2019. 127154-127154.

1020. Graham D. Fletcher; Colleen Bertoni; Murat Keçeli; Michael D’Mello, Valence: A Massively Parallel Implementation of the Variational Subspace Valence Bond Method. Journal of Computational Chemistry 2019, 40(17), 1664-1673.