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842. Fernanda Duarte; Anna Pabis; Shina Caroline Lynn Kamerlin, Introduction to the Empirical Valence Bond Approach. 2017. 27-61.

843. Slavko Radenković; David Danovich; Sason Shaik; Philippe C. Hiberty; Benoı̂t Braı̈da, The nature of bonding in metal-metal singly bonded coinage metal dimers: Cu 2 , Ag 2 and Au 2. Computational and Theoretical Chemistry 2017. 195-201.

844. 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.

845. Jean‐Pierre Dognon*, Electronic structure theory to decipher the chemical bonding in actinide systems. Coordination Chemistry Reviews 2017. 150-162.

846. Julien Racine; Yannick Carissan; Denis Hagebaum‐Reignier; Stéphane Humbel, A generalized Brillouin theorem (GBT)-like implementation to optimize Valence Bond wave function for excited states. Computational and Theoretical Chemistry 2017. 184-189.

847. Sason Shaik*, A personal story on a renaissance in valence bond theory: A theory coming of age!. Computational and Theoretical Chemistry 2017. 2-31.

848. Croix J. Laconsay; John Morrison Galbraith*, A valence bond theory treatment of tetrel bonding interactions. Computational and Theoretical Chemistry 2017. 202-206.

849. Róbert Sedlák; Jan Řezáč, Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory. Journal of Chemical Theory and Computation 2017, 13(4), 1638-1646.

850. Liuxie Liu; Shuang Mao; Quan Li*; Xiaolan Wang; Mingli Yang; Laicai Li*, Confinement of hydrogen and hydroxyl radicals in water cages: a density functional theory study. RSC Advances 2017, 7(24), 14537-14543.

851. Maximillian J. S. Phipps; Thomas Fox; Christofer S. Tautermann; Chris‐Kriton Skylaris*, Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein–Ligand Interactions. Journal of Chemical Theory and Computation 2017, 13(4), 1837-1850.

852. Emmanuel Giner; Celestino Angeli; Anthony Scemama; Jean‐Paul Malrieu, Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects. Computational and Theoretical Chemistry 2017. 134-140.

853. Changwei Wang; David Danovich; Sason Shaik; Yirong Mo, A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds. Journal of Chemical Theory and Computation 2017, 13(4), 1626-1637.

854. Koji Ando*, Localized electron wave packet description of chemical bond and excitation: Floating and breathing Gaussian with valence-bond coupling. Computational and Theoretical Chemistry 2017. 159-162.

855. Peter Reinhardt*, A possible valence-bond approach to symmetry-adapted perturbation theory. Computational and Theoretical Chemistry 2017. 174-183.

856. Emma Ahlstrand; Kersti Hermansson; Ran Friedman, Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations. The Journal of Physical Chemistry A 2017, 121(13), 2643-2654.

857. Maryam Zaboli*; ‪Heidar Raissi, DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules. Molecular Simulation 2017, 43(9), 675-690.

858. Hongyang Li; Wenjian Liu; Bingbing Suo, Localization of open-shell molecular orbitals via least change from fragments to molecule. The Journal of Chemical Physics 2017, 146(10).

859. 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.

860. 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.