1361. Chengqian Yuan; Haiming Wu; Mei-Ye Jia; Peifeng Su; Zhixun Luo; Jiannian Yao, A theoretical study of weak interactions in phenylenediamine homodimer clusters. Physical Chemistry Chemical Physics 2016, 18(42), 29249-29257.

1362. 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.

1363. Masaki Okoshi; Yuki Yamada; Shinichi Komaba; Atsuo Yamada; Hiromi Nakai, Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions. Journal of The Electrochemical Society 2016, 164(2), A54-A60.

1364. Chen Zhou; Yang Zhang; Xiping Gong; Fuming Ying; Peifeng Su; Wei Wu, Hamiltonian Matrix Correction Based Density Functional Valence Bond Method. Journal of Chemical Theory and Computation 2016, 13(2), 627-634.

1365. Hailiang Zhao; Lin Du, Atmospheric implication of the hydrogen bonding interaction in hydrated clusters of HONO and dimethylamine in the nighttime. Environmental Science Processes & Impacts 2016, 19(1), 65-77.

1366. 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.

1367. 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.

1368. Shanshan Tang; Hailiang Zhao; Lin Du, Hydrogen bonding in alcohol–ethylene oxide and alcohol–ethylene sulfide complexes. RSC Advances 2016, 6(94), 91233-91242.

1369. Paul R. Horn; Yuezhi Mao; Martin Head‐Gordon, Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies. The Journal of Chemical Physics 2016, 144(11).

1370. Rahul Shukla; Deepak Chopra, Understanding the effect of substitution on the formation of S. . .F chalcogen bond. Journal of Chemical Sciences 2016, 128(10), 1589-1596.

1371. Stefan Knecht; Sebastian Keller; Jochen Autschbach; Markus Reiher, A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions. Journal of Chemical Theory and Computation 2016, 12(12), 5881-5894.

1372. Peifeng Su; Hongjiang Chen; Wei Wu, An energy decomposition analysis for intramolecular non-covalent interaction in solvated environment. Science China Chemistry 2016, 59(8), 1025-1032.

1373. Renato L. T. Parreira; Eduardo J. Nassar; Éder H. da Silva; Lucas A. Rocha; Pedro A. de S. Bergamo; Camila M.A. Ferreira; Tapas Kar; David E. P. Fonseca; Daniel F. Coimbra; Giovanni F. Caramori, Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands. Journal of Luminescence 2016. 137-145.

1374. 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.

1375. 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.

1376. Huaiyu Zhang; Xiao‐Yu Jiang; Wei Wu; Yirong Mo, Electron conjugation versus π–π repulsion in substituted benzenes: why the carbon–nitrogen bond in nitrobenzene is longer than in aniline. Physical Chemistry Chemical Physics 2016, 18(17), 11821-11828.

1377. 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.

1378. Tomasz Sierański, The intricacies of the stacking interaction in a pyrrole–pyrrole system. Structural Chemistry 2016, 27(4), 1107-1120.

1379. Maximillian J. S. Phipps; Thomas Fox; Christofer S. Tautermann; Chris‐Kriton Skylaris, Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design. Journal of Chemical Theory and Computation 2016, 12(7), 3135-3148.

1380. 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.