1161. Baishu Zheng; Fengxiang Zhou; Yi Liu; Zhaoxu Wang; Yuan Liu; Xunlei Ding, Halogen bonds and metal bonds involving superalkalies M2OCN/M2NCO (M = Li, Na) complexes. Structural Chemistry 2018, 30(3), 965-977.

1162. 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.

1163. Chen Zhou; Zhenhua Chen; Wei Wu, Reciprocal transformation of seniority number restricted wave function. The Journal of Chemical Physics 2018, 149(4).

1164. Shane R. Yost; Martin Head‐Gordon, Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives. Journal of Chemical Theory and Computation 2018, 14(9), 4791-4805.

1165. 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.

1166. 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.

1167. 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.

1168. 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.

1169. Huaiyu Zhang; Wei Wu; Yirong Mo, Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory. Tetrahedron 2018, 74(37), 4791-4798.

1170. 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.

1171. 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).

1172. Kiamars Eskandari; F. Ebadinejad, Metal–ligand bond directionality in the M2–NH3 complexes (M = Cu, Ag and Au). Molecular Physics 2018, 116(10), 1369-1376.

1173. D. Mukhopadhyay; Souvick Biswas; Aparajeo Chattopadhyay; Tapas Chakraborty, Conformational Preference Determined by C–H···π Interaction of an O–H···O Hydrogen-Bonded Binary Complex of p-Fluorophenol with 2,5-Dihydrofuran: A Laser-Induced Fluorescence Spectroscopy Study. The Journal of Physical Chemistry A 2018, 122(15), 3787-3797.

1174. Kai Töpfer; Jean Christophe Tremblay, First-Principle Investigations of the Interaction between CO and O2 with Group 11 Atoms on a Defect-Free MgO(001) Surface. The Journal of Physical Chemistry A 2018, 122(8), 2307-2317.

1175. 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).

1176. 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.

1177. 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).

1178. Marcelo Monteiro Marques; Carlos A. Rezende; Gabriel C. Lima; Andressa C.S. Marques; Livia Deris Prado; Kátia Zaccur Leal; Helvécio Vinícius Antunes Rocha; Gláucio B. Ferreira; Jackson A. L. C. Resende, New solid forms of efavirenz: Synthesis, vibrational spectroscopy and quantum chemical calculations. Journal of Molecular Structure 2017. 476-484.

1179. Hailiang Zhao; Shanshan Tang; Lin Du, Hydrogen bond docking site competition in methyl esters. Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 2017. 122-130.

1180. Chen Zhou; Zhenhua Chen; Wei Wu, A comparative study on seniority-based MO and VB calculations of the singlet and triplet energy gaps of open-shell molecules. Computational and Theoretical Chemistry 2017. 86-91.