741. Nicolas Dupuy; Michele Casula, Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study. The Journal of Chemical Physics 2018, 148(13).

742. Kanchan Ulman; Sebastian Büsch; Ali Hassanali, Quantum mechanical effects in zwitterionic amino acids: The case of proline, hydroxyproline, and alanine in water. The Journal of Chemical Physics 2018, 148(22).

743. Eike Caldeweyher; Jan Gerit Brandenburg*, Simplified DFT methods for consistent structures and energies of large systems. Journal of Physics Condensed Matter 2018, 30(21), 213001-213001.

744. 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.

745. Ángel Martín Pendás*; E. Francisco, Decoding real space bonding descriptors in valence bond language. Physical Chemistry Chemical Physics 2018, 20(18), 12368-12372.

746. Kaushik Hatua; Avijit Mondal; Prasanta K. Nandi*, Static second hyperpolarizability of inverse sandwich compounds (M1–C5H5–M2) of alkali (M1 = Li, Na, K) and alkaline earth metals (M2 = Be, Mg, Ca). Physical Chemistry Chemical Physics 2018, 20(19), 13331-13339.

747. Congjie Zhang*; Fan Fan*; Zhimin Wang*; Jinshuai Song*; Chunsen Li*; Yirong Mo*, B‐Heterocyclic Carbene Arising from Charge Shift: A Computational Verification. Chemistry - A European Journal 2018, 24(40), 10216-10223.

748. Jingru Zhang; Yuanxin Wei; Wenzuo Li*; Jianbo Cheng; Qingzhong Li*, Triel–hydride triel bond between ZX3 (Z = B and Al; X = H and Me) and THMe3 (T = Si, Ge and Sn). Applied Organometallic Chemistry 2018, 32(7).

749. KwangHyok Jong; Narjes Ansari; Luca Grisanti; Ali Hassanali*, Understanding the quantum mechanical properties of hydrogen bonds in solvated biomolecules from cluster calculations. Journal of Molecular Liquids 2018. 501-509.

750. Mark A. Spackman*, Intermolecular interactions in crystals of small unsubstituted cyclic ethers and substituted epoxides. Zeitschrift für Kristallographie - Crystalline Materials 2018, 233(9-10), 641-648.

751. Haoqing Chen; Chirine Soubra‐Ghaoui; Zhiling Zhu; Siheng Li; Thomas A. Albright; Chengzhi Cai*, Isolation of an acetylide-CuI3-tris(triazolylmethyl)amine complex active in the CuAAC reaction. Journal of Catalysis 2018. 407-413.

752. Shanti G. Patra*, Lewis acidity of benzene in half-sandwich ruthenium arene complex. A computational study. Computational and Theoretical Chemistry 2018. 34-48.

753. 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.

754. Evan T. Walters; Mohamad Mohebifar; Erin R. Johnson; Christopher N. Rowley*, Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model. The Journal of Physical Chemistry B 2018, 122(26), 6690-6701.

755. Hai-fei Tang; Hua Zhong; Lingling Zhang; Mingxing Gong; Shu-qin Song; Qingping Tian, Theoretical investigations into the intermolecular hydrogen-bonding interactions of N-(hydroxymethyl)acetamide dimers. Journal of Molecular Modeling 2018, 24(6).

756. Subhrajyoti Bhandary; Abhishek Sirohiwal; Rahul Kadu; Sangit Kumar*; Deepak Chopra*, Dispersion Stabilized Se/Te···π Double Chalcogen Bonding Synthons in in Situ Cryocrystallized Divalent Organochalcogen Liquids. Crystal Growth & Design 2018, 18(7), 3734-3739.

757. 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.

758. Karine Mazmanian; Todor Dudev; Carmay Lim*, How First Shell–Second Shell Interactions and Metal Substitution Modulate Protein Function. Inorganic Chemistry 2018, 57(22), 14052-14061.

759. Marcia Parente Melo da Costa; Letícia Maia Prates; Leonardo Baptista; Maurício T. M. Cruz; Ivana L. Mello*, Interaction of polyelectrolyte complex between sodium alginate and chitosan dimers with a single glyphosate molecule: A DFT and NBO study. Carbohydrate Polymers 2018. 51-60.

760. Olga A. Stasyuk; Róbert Sedlák; Célia Fonseca Guerra; Pavel Hobza*, Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions. Journal of Chemical Theory and Computation 2018, 14(7), 3440-3450.