781. Lili Yang; Xin Chen; Zexing Qu*; Jiali Gao, Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2. Frontiers in Chemistry 2018.

782. Eric D. Glendening; Frank Weinhold*, Efficient evaluation of poly-electron populations in natural bond orbital analysis. Chemical Physics Letters 2018. 23-26.

783. Jingjing Wu; Xin Liu; Yulei Hao; Hongjiang Chen; Peifeng Su; Wei Wu; Jun Zhu*, σ‐Aromaticity in a Fully Unsaturated Ring. Chemistry - An Asian Journal 2018, 13(23), 3691-3696.

784. 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.

785. Yuezhi Mao; Martin Head‐Gordon; Yihan Shao*, Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. Chemical Science 2018, 9(45), 8598-8607.

786. 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.

787. Manuel Páez Meza; Dairo Pérez Sotelo; María Vergara Hernández; Enoc Arciria Pico; Said Figueredo López*, Viscometric, thermodynamic and theoretical DFT studies of dl-2-aminobutyric acid in aqueous sodium nitrate solutions at different temperatures. Journal of Molecular Liquids 2018. 599-609.

788. Xuhui Lin; Wei Wu; Kenneth B. Wiberg*; Yirong Mo*, Role of Intramolecular Electron Delocalization in the C–X Bond Strength in CH4-nXn (n = 0–4, X = F, Cl, CN, OCH3). The Journal of Physical Chemistry A 2018, 122(38), 7716-7722.

789. 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.

790. Xuhui Lin; Xiao‐Yu Jiang; Wei Wu; Yirong Mo*, Induction, Resonance, and Secondary Electrostatic Interaction on Hydrogen Bonding in the Association of Amides and Imides. The Journal of Organic Chemistry 2018, 83(21), 13446-13453.

791. Ángel Martín Pendás*; José Luis Casals‐Sainz; E. Francisco, On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds. Chemistry - A European Journal 2018, 25(1), 309-314.

792. 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.

793. Changwei Wang; David Danovich; Sason Shaik; Wei Wu; Yirong Mo*, Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. Journal of Computational Chemistry 2018, 40(9), 1015-1022.

794. Mrinal Kanti; Bishwajit Ganguly*, Exploring the origin and magnitude of tetrasulfur tetranitrogen interaction with π-ring systems using first principle calculations. Chemical Physics Letters 2018. 160-165.

795. Sven Kähler; Jeppe Olsen, Dynamic correlation for non-orthogonal reference states: Improved perturbational and variational methods. The Journal of Chemical Physics 2018, 149(14).

796. Nitish Alodia; Tanashree Jaganade; U. Deva Priyakumar, Quantum mechanical investigation of the nature of nucleobase-urea stacking interaction, a crucial driving force in RNA unfolding in aqueous urea. Journal of Chemical Sciences 2018, 130(11).

797. Jesús Jara‐Cortés*; Bruno Landeros‐Rivera; Jesús Hernández‐Trujillo, Unveiling the role of intra and interatomic interactions in the energetics of reaction schemes: a quantum chemical topology analysis. Physical Chemistry Chemical Physics 2018, 20(43), 27558-27570.

798. Fangling Yang; Ka Lu; Xing Yang; Chaoxian Yan; Rui Wang; Weichun Ye; Panpan Zhou*; Zhaoyong Yang*, Computational investigations of intermolecular interactions between electron-accepting bromo- and iodo-pentafluorobenzene and electron-donating furan and thiophene. New Journal of Chemistry 2018, 42(24), 20101-20112.

799. Akshaya Kumar Das; Omar Demerdash; Teresa Head‐Gordon*, Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule. Journal of Chemical Theory and Computation 2018, 14(12), 6722-6733.

800. Malladi Srikanth; Yarasi Soujanya; G. Narahari Sastry, Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study. Journal of Molecular Modeling 2018, 24(12).