1061. Qinghui Ge; Yuezhi Mao; Martin Head‐Gordon, Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals. The Journal of Chemical Physics 2018, 148(6).

1062. Huaiyu Zhang; Chen Zhou; Yirong Mo; Wei Wu, Performance of the VBSCF method for pericyclic and π bond shift reactions. Journal of Computational Chemistry 2018, 40(10), 1123-1129.

1063. Xia Sheng; Xiaotong Jiang; Hailiang Zhao; Dongjin Wan; Yongde Liu; Cleopatra Ashley Ngwenya; Lin Du, FTIR study of hydrogen bonding interaction between fluorinated alcohol and unsaturated esters. Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 2018. 239-247.

1064. J. G. Hou; Di Wu; Jiayuan Liu; Siyi Li; Dan Yu; Ying Li, The effect of hydration on the electronic structure and stability of the superalkali cation Li3+. Physical Chemistry Chemical Physics 2018, 20(22), 15174-15182.

1065. Shinji Aono; Shigeyoshi Sakaki, QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases. The Journal of Physical Chemistry C 2018, 122(36), 20701-20716.

1066. Mohammad Mehdi Ghahremanpour; Paul J. van Maaren; Carl Caleman; Geoffrey Hutchison; David van der Spoel, Polarizable Drude Model with s-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields. Journal of Chemical Theory and Computation 2018, 14(11), 5553-5566.

1067. Yan Li; Zhefeng Xu, Competition between tetrel bond and pnicogen bond in complexes of TX3-ZX2 and NH3. Journal of Molecular Modeling 2018, 24(9).

1068. Huaiyu Zhang; Zexing Cao; Wei Wu; Yirong Mo, The Transition‐Metal‐Like Behavior of B2(NHC)2 in the Activation of CO: HOMO–LUMO Swap Without Photoinduction. Angewandte Chemie 2018, 130(40), 13260-13265.

1069. Milovan Stojanović; Marija Baranac‐Stojanović, Analysis of Stability and (Anti)aromaticity of BN‐Dibenzo[a,e]pentalenes. European Journal of Organic Chemistry 2018, 2018(45), 6230-6240.

1070. Nahoko Kuroki; Hirotoshi Mori, Applicability of Effective Fragment Potential Version 2-Molecular Dynamics (EFP2-MD) Simulations for Predicting Dynamic Liquid Properties Including the Supercritical Fluid Phase. The Journal of Physical Chemistry B 2018, 123(1), 194-200.

1071. Jeevan Kumar Gochhayat; Ashish Dey; Arup Kumar Pathak, An ab iniio study on the micro-solvation of amino acids: On the number of water molecules necessary to stabilize the zwitter ion. Chemical Physics Letters 2018. 93-101.

1072. Qinghui Ge; Martin Head‐Gordon, Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations. Journal of Chemical Theory and Computation 2018, 14(10), 5156-5168.

1073. David Danovich; Cina Foroutan‐Nejad; Philippe C. Hiberty; Sason Shaik, Nature of the Three-Electron Bond. The Journal of Physical Chemistry A 2018, 122(7), 1873-1885.

1074. Miguel Ponce‐Vargas; Álvaro Muñoz-Castro, Stabilizing Role of Halide Ions in Endohedral [20]Silafulleranes: Insights from DFT Calculations toward Silicon Nanocages. The Journal of Physical Chemistry C 2018, 122(23), 12551-12558.

1075. Malte Fugel; Jens Beckmann; Dylan Jayatilaka; G. V. Gibbs; Simon Grabowsky, A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element−Oxygen Bond of Hydroxides HnXOH. Chemistry - A European Journal 2018, 24(23), 6248-6261.

1076. Shen Dan; Peifeng Su; Wei Wu, What kind of neutral halogen bonds can be modulated by solvent effects?. Physical Chemistry Chemical Physics 2018, 20(41), 26126-26139.

1077. Soumen Ghosh; Pragya Verma; Christopher J. Cramer; Laura Gagliardi; Donald G. Truhlar, Combining Wave Function Methods with Density Functional Theory for Excited States. Chemical Reviews 2018, 118(15), 7249-7292.

1078. Yujie Huang; Rui Chang; Qiujin Zhu, Synthesis and Characterization of a Molecularly Imprinted Polymer of Spermidine and the Exploration of Its Molecular Recognition Properties. Polymers 2018, 10(12), 1389-1389.

1079. Yang Zhang; SF Chen; Fuming Ying; Peifeng Su; Wei Wu, Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation−π Interactions. The Journal of Physical Chemistry A 2018, 122(27), 5886-5894.

1080. Sajesh P. Thomas; Peter R. Spackman; Dylan Jayatilaka; Mark A. Spackman, Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures. Journal of Chemical Theory and Computation 2018, 14(3), 1614-1623.