981. Mingxiu Liu; Li Yang; Qingzhong Li; Wenzuo Li; Jianbo Cheng; Bo Xiao; Xue-fang Yu, Modulating the strength of tetrel bonding through beryllium bonding. Journal of Molecular Modeling 2016, 22(8).

982. Chengqian Yuan; Pan An; Jing Chen; Zhixun Luo; Jiannian Yao, Unraveling weak interactions in aniline-pyrrole dimer clusters. Science China Chemistry 2016, 59(10), 1270-1276.

983. Hailiang Zhao; Qun Zhang; Lin Du*, Hydrogen bonding in cyclic complexes of carboxylic acid–sulfuric acid and their atmospheric implications. RSC Advances 2016, 6(75), 71733-71743.

984. Quanli Gu; Zhen Tang; Peifeng Su; Wei Wu; Zhijun Yang; Carl Trindle; J. L. Knee, Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes. The Journal of Chemical Physics 2016, 145(5).

985. Sahar Abdalla*; Reinhold F. Fink, Analyzing Interaction Energy of Polycyclic Aromatic Hydrocarbons (PAH) Dimers. Springer eBooks 2016. 113-126.

986. Santosh K. Singh; Aloke Das; Gary W. Breton, An ab Initio Study of the Effect of Substituents on the n → π* Interactions between 7-Azaindole and 2,6-Difluorosubstituted Pyridines. The Journal of Physical Chemistry A 2016, 120(31), 6258-6269.

987. Peifeng Su; Hongjiang Chen; Wei Wu, An energy decomposition analysis for intramolecular non-covalent interaction in solvated environment. Science China Chemistry 2016, 59(8), 1025-1032.

988. Amol Baliram Patil; Bhalchandra M. Bhanage*, Brønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective. Physical Chemistry Chemical Physics 2016, 18(37), 26020-26025.

989. Wei Li; Yanli Zeng*; Xiaoyan Li; Zheng Sun; Lingpeng Meng*, Insight into the pseudo π-hole interactions in the M3H6⋯(NCF)n(M = C, Si, Ge, Sn, Pb; n = 1, 2, 3) complexes. Physical Chemistry Chemical Physics 2016, 18(35), 24672-24680.

990. Quanchao Wei; Qingzhong Li*; Jianbo Cheng; Wenzuo Li; Hai‐Bei Li*, Comparison of tetrel bonds and halogen bonds in complexes of DMSO with ZF3X (Z = C and Si; X = halogen). RSC Advances 2016, 6(82), 79245-79253.

991. Subhojyoti Chatterjee; Feng Wang*, How different is pyrimidine as a core component of DNA base from its diazine isomers: A DFT study?. International Journal of Quantum Chemistry 2016, 116(24), 1836-1845.

992. Athanassios C. Tsipis*, RETRACTED: DFT challenge of intermetallic interactions: From metallophilicity and metallaromaticity to sextuple bonding. Coordination Chemistry Reviews 2016. 229-262.

993. James L. McDonagh; Mark A. Vincent; Paul L. A. Popelier*, Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning. Chemical Physics Letters 2016. 228-234.

994. Stefan Knecht*; Sebastian Keller; Jochen Autschbach; Markus Reiher, A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions. Journal of Chemical Theory and Computation 2016, 12(12), 5881-5894.

995. Shanshan Tang; Hailiang Zhao; Lin Du*, Hydrogen bonding in alcohol–ethylene oxide and alcohol–ethylene sulfide complexes. RSC Advances 2016, 6(94), 91233-91242.

996. Pujarini Banerjee; Indrani Bhattacharya; Tapas Chakraborty, Matrix isolation infrared spectra of O-H ⋯ π Hydrogen bonded complexes of Acetic acid and Trifluoroacetic acid with Benzene. Journal of Chemical Sciences 2016, 128(10), 1549-1555.

997. Chengqian Yuan; Haiming Wu; Mei-Ye Jia; Peifeng Su*; Zhixun Luo*; Jiannian Yao*, A theoretical study of weak interactions in phenylenediamine homodimer clusters. Physical Chemistry Chemical Physics 2016, 18(42), 29249-29257.

998. Yulia V. Nelyubina*; Ivan V. Ananyev; Valentin V. Novikov; Konstantin А. Lyssenko, Invariom approach to electron density studies of open-shell compounds: the case of an organic nitroxide radical. RSC Advances 2016, 6(94), 91694-91710.

999. Ginny Karir; Mariyam Fatima; K. S. Viswanathan, The elusive ≡C-H⋯O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study. Journal of Chemical Sciences 2016, 128(10), 1557-1569.

1000. Rahul Shukla; Deepak Chopra, Understanding the effect of substitution on the formation of S. . .F chalcogen bond. Journal of Chemical Sciences 2016, 128(10), 1589-1596.