461. Brea, O.; Mo, O.; Yanez, M.; Alkorta, I.; Elguero, J, On the existence of intramolecular one-electron Be-Be bonds. Chemical Communications 2016, 52(62), 9656-9659.

462. Banerjee, P.; Chandrakumar, K. R. S.; Das, G. P, Exploring adsorption and desorption characteristics of molecular hydrogen on neutral and charged Mg nanoclusters: A first principles study. Chemical Physics 2016. 123-131.

463. Banerjee, P.; Bhattacharya, I.; Chakraborty, T, Matrix isolation infrared spectra of O-H center dot center dot center dot pi Hydrogen bonded complexes of Acetic acid and Trifluoroacetic acid with Benzene. Journal of Chemical Sciences 2016, 128(10), 1549-1555.

464. Baggioli, A.; Cavallotti, C. A.; Famulari, A, Exploring short intramolecular interactions in alkylaromatic substrates. Physical Chemistry Chemical Physics 2016, 18(42), 29616-29628.

465. Aono, S.; Mori, T.; Sakaki, S, 3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One. Journal of Chemical Theory and Computation 2016, 12(3), 1189-1206.

466. Alkorta, I.; Elguero, J.; Del Bene, J. E, Boron as an Electron-Pair Donor for B center dot center dot center dot Cl Halogen Bonds. Chemphyschem 2016, 17(19), 3112-3119.

467. Wang, C.; Guan, L.; Danovich, D.; Shaik, S.; Mo, Y, The Origins of the Directionality of Noncovalent Intermolecular Interactions. Journal of Computational Chemistry 2016, 37(1), 34-45.

468. Silva, A. L. R.; Morais, V. M. F.; Ribeiro da Silva, M. D. M. C.; Simoes, R. G.; Bernardes, C. E. S.; Piedade, M. F. M.; Minas da Piedade, M. E, Structural and energetic characterization of anhydrous and hemihydrated 2-mercaptoimidazole: Calorimetric, X-ray diffraction, and computational studies. Journal of Chemical Thermodynamics 2016. 35-48.

469. Shaik, S.; Danovich, D.; Braida, B.; Hiberty, P. C, The Quadruple Bonding in C-2 Reproduces the Properties of the Molecule. Chemistry-a European Journal 2016, 22(12), 4116-4128.

470. Ren, H.; Provorse, M. R.; Bao, P.; Qu, Z.; Gao, J, Multistate Density Functional Theory for Effective Diabatic Electronic Coupling. Journal of Physical Chemistry Letters 2016, 7(12), 2286-2293.

471. Racine, J.; Hagebaum-Reignier, D.; Carissan, Y.; Humbel, S, Recasting Wave Functions into Valence Bond Structures: A Simple Projection Method to Describe Excited States. Journal of Computational Chemistry 2016, 37(8), 771-779.

472. Patil, A. B.; Bhanage, B. M, Modern ab initio valence bond theory calculations reveal charge shift bonding in protic ionic liquids. Physical Chemistry Chemical Physics 2016, 18(23), 15783-15790.

473. Patil, A. B.; Bhanage, B. M, Bronsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective. Physical Chemistry Chemical Physics 2016, 18(37), 26020-26025.

474. Macrae, R. M, Puzzles in bonding and spectroscopy: the case of dicarbon. Science Progress 2016, 99(1), 1-58.

475. Gong, X.; Chen, Z.; Wu, W, The application of cholesky decomposition in valence bond calculation. Journal of Computational Chemistry 2016, 37(23), 2157-2162.

476. Dunning, T. H, Jr.; Xu, L. T.; Takeshita, T. Y.; Lindquist, B. A., Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory. Journal of Physical Chemistry A 2016, 120(11), 1763-1778.

477. Chang, X.; Zhang, Y.; Weng, X.; Su, P.; Wu, W.; Mo, Y, Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab lnitio Valence Bond Theory. Journal of Physical Chemistry A 2016, 120(17), 2749-2756.

478. Meuser, M. V. M.; Quattrociocchi, D. G. S.; Da Costa, L. M.; Ferreira, G. B.; Carneiro, J. W. d. M, Computational study of the interaction between the Pb(H2O)(3) (2+) cation and ligands containing oxygen, nitrogen and sulfur donor atoms. Polyhedron 2015. 193-200.

479. Martinez Gonzalez, M.; Bravo-Rodriguez, K.; Suardiaz, R.; Garcia de la Vega, J. M.; Alberto Montero, L.; Sanchez-Garcia, E.; Crespo-Otero, R, Complexes of nitric oxide with water and imidazole. Theoretical Chemistry Accounts 2015, 134(7).

480. Martin-Somer, A.; Mo, O.; Yanez, M.; Guillemin, J.-C, Acidity enhancement of unsaturated bases of group 15 by association with borane and beryllium dihydride. Unexpected boron and beryllium Bronsted acids. Dalton Transactions 2015, 44(3), 1193-1202.