861. Ewa Pastorczak; Clémence Corminbœuf, Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions. The Journal of Chemical Physics 2017, 146(12).

862. Yuehong Wang; Xiaoyan Li; Yanli Zeng; Lingpeng Meng; Xueying Zhang, Theoretical insights into the π-hole interactions in the complexes containing triphosphorus hydride (P3H3) and its derivatives. Acta Crystallographica Section B Structural Science Crystal Engineering and Materials 2017, 73(2), 195-202.

863. R. Gopi; N. Ramanathan; K. Sundararajan*, Experimental evidence for the blue-shifted hydrogen-bonded complexes of CHF3 with π-electron donors. Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 2017. 137-147.

864. Chandra Shekar Sarap; Sanjay Kumar Meena; Rotti Srinivasamurthy Swathi*, Interlocked benzenes in triangular π-architectures: anchoring groups dictate ion binding and transmission. Physical Chemistry Chemical Physics 2017, 19(16), 10264-10273.

865. Tobias A. Schaub; Rebecca Sure; Frank Hampel; Stefan Grimme*; Milan Kivala*, Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects. Chemistry - A European Journal 2017, 23(24), 5687-5691.

866. Emilie B. Guidez; Mark S. Gordon, Dispersion Interactions in Water Clusters. The Journal of Physical Chemistry A 2017, 121(19), 3736-3745.

867. Qun Zeng; Yu Ma; Jinshan Li; Chaoyang Zhang*, Energy decomposition of intermolecular interactions in energetic co-crystals. CrystEngComm 2017, 19(19), 2687-2694.

868. Feng Wang; Subhojyoti Chatterjee, Dominant Carbons in trans- and cis-Resveratrol Isomerization. The Journal of Physical Chemistry B 2017, 121(18), 4745-4755.

869. Andrés G. Algarra; Manuel G. Basallote*, Computational Insights Into the Reactivity at the Sulfur Atoms of M 3 S 4 (M = Mo, W) Clusters: The Mechanism of [3 + 2] Cycloaddition With Alkynes. Advances in inorganic chemistry 2017. 311-342.

870. Pooja Sekhar; Ayan Ghosh; Meenakshi Joshi; Tapan K. Ghanty, Noble Gas Encapsulated Endohedral Zintl Ions Ng@Pb122– and Ng@Sn122– (Ng = He, Ne, Ar, and Kr): A Theoretical Investigation. The Journal of Physical Chemistry C 2017, 121(21), 11932-11949.

871. Changwei Wang*; David Danovich; Sason Shaik*; Yirong Mo*, Halogen Bonds in Novel Polyhalogen Monoanions. Chemistry - A European Journal 2017, 23(36), 8719-8728.

872. Marija Baranac‐Stojanović*; Milovan Stojanović; Jovana Aleksić, Theoretical study of azido gauche effect and its origin. New Journal of Chemistry 2017, 41(11), 4644-4661.

873. Quanli Gu*; Dan Shen; Zhen Tang; Wei Wu; Peifeng Su*; Yong Xia*; Zhijun Yang; Carl Trindle, Dissection of H-bonding interactions in a glycolic acid–water dimer. Physical Chemistry Chemical Physics 2017, 19(22), 14238-14247.

874. Zhengyang Gao; Yi Ding, DFT study of CO2 and H2O co-adsorption on carbon models of coal surface. Journal of Molecular Modeling 2017, 23(6).

875. Sören Rösel; Henrik Quanz; Christian Logemann; Jonathan Becker; Estelle Mossou; Laura Cañadillas‐Delgado; Eike Caldeweyher; Stefan Grimme; Peter R. Schreiner, London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact. Journal of the American Chemical Society 2017, 139(22), 7428-7431.

876. Frank Jensen*, Using valence bond methods to estimate intramolecular basis set superposition errors. The Journal of Chemical Physics 2017, 146(18).

877. Jorge Nochebuena; Cristina Cuautli; Joel Ireta*, Origin of cooperativity in hydrogen bonding. Physical Chemistry Chemical Physics 2017, 19(23), 15256-15263.

878. Gabriel J. Buralli; Darío J. R. Duarte; Gladis L. Sosa; Nélida M. Peruchena, Lewis acid-base behavior of hypervalent halogen fluorides in gas phase. Structural Chemistry 2017, 28(6), 1823-1830.

879. Itay Karach; Alina Botvinik; Donald G. Truhlar; Wei Wu; Avital Shurki*, Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions. Computational and Theoretical Chemistry 2017. 234-241.

880. Eslam Abroushan; Abedien Zabaradsti; Saeed Farhadi; Ahmad Abodolmaleki, Pnicogen bond interaction between PF2Y (Y = –C☰N, –N☰C) with NH3, CH3OH, H2O, and HF molecules. Structural Chemistry 2017, 28(6), 1843-1851.