941. Yuanxin Wei; Qingzhong Li*; Steve Scheiner*, The π‐Tetrel Bond and its Influence on Hydrogen Bonding and Proton Transfer. ChemPhysChem 2017, 19(6), 736-743.

942. Ka Un Lao; John M. Herbert, Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions. Journal of Chemical Theory and Computation 2016, 12(6), 2569-2582.

943. Panpan Zhou*; Xing Yang; Da‐Gang Zhou; Shubin Liu*, T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions. Theoretical Chemistry Accounts 2016, 135(4).

944. Jyoti Saini; K. S. Viswanathan*, Does a hydrogen bonded complex with dual contacts show synergism? A matrix isolation infrared and ab-initio study of propargyl alcohol–water complex. Journal of Molecular Structure 2016. 147-156.

945. Thom H. Dunning; Lu T. Xu; Tyler Y. Takeshita; Beth A. Lindquist, Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory. The Journal of Physical Chemistry A 2016, 120(11), 1763-1778.

946. Charlotte Brückner; Christof Walter; Bernd Engels*, Theoretical investigation of the interactions between the π‐systems of molecular organic semiconductors and an analysis of the contributions of repulsion and electrostatics. International Journal of Quantum Chemistry 2016, 116(15), 1138-1152.

947. Sason Shaik; David Danovich; Benoı̂t Braı̈da; Philippe C. Hiberty, The Quadruple Bonding in C2 Reproduces the Properties of the Molecule. Chemistry - A European Journal 2016, 22(12), 4116-4128.

948. Rahul Shukla; Deepak Chopra*, “Pnicogen bonds” or “chalcogen bonds”: exploiting the effect of substitution on the formation of P⋯Se noncovalent bonds. Physical Chemistry Chemical Physics 2016, 18(20), 13820-13829.

949. Xin Chang; Yang Zhang; Xin-Zhen Weng; Peifeng Su; Wei Wu; Yirong Mo, Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab Initio Valence Bond Theory. The Journal of Physical Chemistry A 2016, 120(17), 2749-2756.

950. Zhi Xiang Wong; Matthias Lein*, Guest–Host Interaction of Coinage Metals in π-Rich Cavities. Australian Journal of Chemistry 2016, 69(9), 969-969.

951. Gerard Alcover-Fortuny; Rosa Caballol; Kristine Pierloot; Coen de Graaf*, Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes. Inorganic Chemistry 2016, 55(11), 5274-5280.

952. Jonathan L. Marshall; Kazuyuki Uchida; Conerd K. Frederickson; Christian Schütt; Andrew M. Zeidell; Katelyn P. Goetz; Tristan W. Finn; Karol Jarolimek; Lev N. Zakharov; Chad Risko; Rainer Herges; Oana D. Jurchescu; Michael M. Haley*, Indacenodibenzothiophenes: synthesis, optoelectronic properties and materials applications of molecules with strong antiaromatic character. Chemical Science 2016, 7(8), 5547-5558.

953. Nahoko Kuroki; Hirotoshi Mori, Effective Fragment Potential Version 2 - Molecular Dynamics (EFP2-MD) Simulation for Investigating Solution Structures of Ionic Liquids. Chemistry Letters 2016, 45(8), 1009-1011.

954. Ana Paula de Lima Batista*; Ataualpa Albert Carmo Braga, Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions. Journal of Molecular Structure 2016. 245-249.

955. Amol Baliram Patil; Bhalchandra M. Bhanage*, Modern ab initio valence bond theory calculations reveal charge shift bonding in protic ionic liquids. Physical Chemistry Chemical Physics 2016, 18(23), 15783-15790.

956. Ibón Alkorta; I. Mata; Elı́es Molins; Enrique Espinosa, Charged versus Neutral Hydrogen‐Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds?. Chemistry - A European Journal 2016, 22(27), 9226-9234.

957. Yirong Mo*; Huaiyu Zhang; Peifeng Su; Peter D. Jarowski*; Wei Wu*, Intramolecular multi-bond strain: the unrecognized side of the dichotomy of conjugated systems. Chemical Science 2016, 7(9), 5872-5878.

958. Julien Racine; Denis Hagebaum‐Reignier; Yannick Carissan; Stéphane Humbel, Recasting wave functions into valence bond structures: A simple projection method to describe excited states. Journal of Computational Chemistry 2016, 37(8), 771-779.

959. Haisheng Ren; Makenzie R. Provorse; Peng Bao; Zexing Qu; Jiali Gao, Multistate Density Functional Theory for Effective Diabatic Electronic Coupling. The Journal of Physical Chemistry Letters 2016, 7(12), 2286-2293.

960. Imre Bakó*; I. Mayer, On Dipole Moments and Hydrogen Bond Identification in Water Clusters. The Journal of Physical Chemistry A 2016, 120(25), 4408-4417.