961. Kiamars Eskandari*, Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis. Computational and Theoretical Chemistry 2016. 74-79.

962. Eufrásia S. Pereira; Júlio C. S. Da Silva; Tiago A. S. Brandão*; Willian R. Rocha*, Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate esters. Physical Chemistry Chemical Physics 2016, 18(27), 18255-18267.

963. Lorenzo Tenti; Daniel Maynau; Celestino Angeli; Carmen J. Calzado, Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases. Physical Chemistry Chemical Physics 2016, 18(27), 18365-18380.

964. 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.

965. E. Alan Salter; Andrzej Wierzbicki, The response electron–electron repulsion energy and energy component analysis in CC/MBPT methods. Structural Chemistry 2016, 27(5), 1501-1509.

966. Goar Sánchez‐Sanz*; Cristina Trujillo*; Ibón Alkorta, Structure, binding energy and chiral discrimination in oxathiirane homodimers. Computational and Theoretical Chemistry 2016. 171-179.

967. Sara Fakhraee*; Maryam Souri, Double hydrogen bond interaction in 7-azaindole complexes with protic solvents. Journal of Molecular Graphics and Modelling 2016. 45-53.

968. Piyush Mishra; Kanupriya Verma; Deependra Bawari; K. S. Viswanathan, Does borazine–water behave like benzene-water? A matrix isolation infrared and ab initio study. The Journal of Chemical Physics 2016, 144(23).

969. Zhenzhen Chen; Wenyong Wang; Changli Zhu; Li Wang; Xin‐Yan Fang; Yong‐Qing Qiu*, Probing chemical bonding and optoelectronic properties of Square-Planar Aluminum, Gallium, and Nickel complexes. Computational and Theoretical Chemistry 2016. 129-133.

970. Mehdi D. Esrafili; Soheila Asadollahi; Yousef Dadban Shahamat, Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation. Structural Chemistry 2016, 27(5), 1439-1447.

971. Mehdi Shakourian‐Fard*; Ganesh Kamath*; Subramanian K. R. S. Sankaranarayanan*, Evaluating the Free Energies of Solvation and Electronic Structures of Lithium‐Ion Battery Electrolytes. ChemPhysChem 2016, 17(18), 2916-2930.

972. E. Francisco; José Luis Casals‐Sainz; Tomás Rocha‐Rinza; Ángel Martín Pendás, Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach. Theoretical Chemistry Accounts 2016, 135(7).

973. В. А. Савельев*, Theoretical study of the interaction in HCCH...X– (X = F, Cl, Br, I) hydrogen-bonded anion–molecule complexes and calculation of the complex formation energy within an electrostatic model. Russian Journal of Physical Chemistry B 2016, 10(3), 360-370.

974. Darío J. R. Duarte*; Margarida S. Miranda; Joaquim C. G. Esteves da Silva; Joel F. Liebman*, A theoretical study of the strong interactions between carbon dioxide and OH+ and NH2 + products resulting from protonation of 1,2-dioxirane-3-one and 1,2-oxaziridine-3-one, respectively. Structural Chemistry 2016, 27(6), 1743-1751.

975. Oriana Brea; Otília Mó; Manuel Yáñez*; Ibón Alkorta; José Elguero, On the existence of intramolecular one-electron Be–Be bonds. Chemical Communications 2016, 52(62), 9656-9659.

976. Ibón Alkorta*; José Elguero; Janet E. Del Bene*, Boron as an Electron‐Pair Donor for B⋅⋅⋅Cl Halogen Bonds. ChemPhysChem 2016, 17(19), 3112-3119.

977. Xiping Gong; Zhenhua Chen; Wei Wu*, The application of cholesky decomposition in valence bond calculation. Journal of Computational Chemistry 2016, 37(23), 2157-2162.

978. Robert Zaleśny*; Marc Garcia‐Borràs; Robert W. Góra; Miroslav Medved̆; Josep M. Luis*, On the physical origins of interaction-induced vibrational (hyper)polarizabilities. Physical Chemistry Chemical Physics 2016, 18(32), 22467-22477.

979. Clorice R. Reinhardt; Tanner C. Jaglinski; Ashly M. Kastenschmidt; Eun H. Song; Adam K. Gross; Alyssa J. Krause; Jonathan M. Gollmar; Kristin J. Meise; Zachary S. Stenerson; Tyler J. Weibel; Andrew Dison; Mackenzie R. Finnegan; Daniel S. Griesi; Michael D. Heltne; Tom G. Hughes; Connor D. Hunt; Kayla A. Jansen; Adam H. Xiong; Sanchita Hati; Sudeep Bhattacharyya, Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study. Journal of Molecular Modeling 2016, 22(9).

980. Ali Abbaspour Tamijani; A. Salam; María Pilar de Lara‐Castells, Adsorption of Noble-Gas Atoms on the TiO2(110) Surface: An Ab Initio-Assisted Study with van der Waals-Corrected DFT. The Journal of Physical Chemistry C 2016, 120(32), 18126-18139.