1021. Hailiang Zhao; Lin Du*, Atmospheric implication of the hydrogen bonding interaction in hydrated clusters of HONO and dimethylamine in the nighttime. Environmental Science Processes & Impacts 2016, 19(1), 65-77.

1022. Jingjing Wang; Lixin Mo; Xiaoyan Li; Zongke Geng; Yanli Zeng, The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the σ-hole and π-hole interactions. Journal of Molecular Modeling 2016, 22(12).

1023. Masaki Okoshi; Yuki Yamada; Shinichi Komaba; Atsuo Yamada; Hiromi Nakai, Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions. Journal of The Electrochemical Society 2016, 164(2), A54-A60.

1024. Xuhui Lin; Zhenhua Chen*; Wei Wu, The driving force for Π-bond localization and bond alternation in trisannelated benzenes. Physical Chemistry Chemical Physics 2016, 19(4), 3019-3027.

1025. Hailiang Zhao; Shanshan Tang; Xiang Xu; Lin Du*, Hydrogen Bonding Interaction between Atmospheric Gaseous Amides and Methanol. International Journal of Molecular Sciences 2016, 18(1), 4-4.

1026. Soran Jahangiri; Nicholas J. Mosey*, Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructures. Physical Chemistry Chemical Physics 2016, 19(3), 1963-1974.

1027. Felipe de S. Vilhena*; José Walkimar de M. Carneiro, Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis. Journal of Molecular Modeling 2016, 23(1).

1028. Mingxiu Liu; Qingzhong Li; Jianbo Cheng; Wenzuo Li; Hai‐Bei Li, Tetrel bond of pseudohalide anions with XH3F (X = C, Si, Ge, and Sn) and its role in SN2 reaction. The Journal of Chemical Physics 2016, 145(22).

1029. Chen Zhou; Yang Zhang; Xiping Gong; Fuming Ying; Peifeng Su; Wei Wu, Hamiltonian Matrix Correction Based Density Functional Valence Bond Method. Journal of Chemical Theory and Computation 2016, 13(2), 627-634.

1030. Jonathan Thirman; Martin Head‐Gordon, Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory and Application to Anion−π Interactions. The Journal of Physical Chemistry A 2016, 121(3), 717-728.

1031. Tomasz Sierański*, The intricacies of the stacking interaction in a pyrrole–pyrrole system. Structural Chemistry 2016, 27(4), 1107-1120.

1032. Mehdi D. Esrafili; Fariba Mohammadian‐Sabet, Theoretical insights into nature of π-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: Do single-electron triel bonds exist?. Structural Chemistry 2016, 27(4), 1157-1164.

1033. Mohammad Solimannejad; Fatemeh Mohammadian; Mehdi D. Esrafili, Microsolvation of NO2 + in Helium: An Ab Initio Study on NO2 + -Hen Clusters (n ≤ 7). Physical chemistry research 2016, 4(1), 109-117.

1034. Yanzhi Liu; Kun Yuan*; Yuan Zhao; Yuancheng Zhu*; Lingling Lv, Fluorine substitution effects of halide anion receptors based on the combination of a distinct hydrogen bond and anion–π noncovalent interactions: a theoretical investigation. RSC Advances 2016, 6(18), 14666-14677.

1035. Basil M. Ahmed; Huaiyu Zhang; Yirong Mo; Gellert Mezei, Drastic Deprotonation Reactivity Difference of 3- and 5-Alkylpyrazole Isomers, Their I2-Catalyzed Thermal Isomerization, and Telescoping Synthesis of 3,5-Dialkylpyrazoles: The “Adjacent Lone Pair Effect” Demystified. The Journal of Organic Chemistry 2016, 81(4), 1718-1722.

1036. Huaiyu Zhang; Xiao‐Yu Jiang; Wei Wu; Yirong Mo*, Electron conjugation versus π–π repulsion in substituted benzenes: why the carbon–nitrogen bond in nitrobenzene is longer than in aniline. Physical Chemistry Chemical Physics 2016, 18(17), 11821-11828.

1037. Jinyang Xi; Xin Xu*, Understanding the anion–π interactions with tetraoxacalix[2]arene[2]triazine. Physical Chemistry Chemical Physics 2016, 18(9), 6913-6924.

1038. Israel Fernández*; Fernando P. Cossío*, Interplay between aromaticity and strain in double group transfer reactions to 1,2-benzyne. Journal of Computational Chemistry 2016, 37(14), 1265-1273.

1039. Shinji Aono; Toshifumi Mori; Shigeyoshi Sakaki, 3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One. Journal of Chemical Theory and Computation 2016, 12(3), 1189-1206.

1040. Paramita Banerjee; K. R. S. Chandrakumar*; G. P. Das*, Exploring adsorption and desorption characteristics of molecular hydrogen on neutral and charged Mg nanoclusters: A first principles study. Chemical Physics 2016. 123-131.