441.
Horn, P. R.; Mao, Y.; Head-Gordon, M, Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.
Journal of Chemical Physics 2016,
144(11).
442.
Horn, P. R.; Head-Gordon, M, Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.
Journal of Chemical Physics 2016,
144(8).
443.
He, Y.; Wang, Y.-B, An Improvement of the SAM Dispersion Correction in the APF-D Density Functional Method for Studying Intermolecular Interactions.
Acta Physico-Chimica Sinica 2016,
32(11),
2709-2716.
444.
Guo, X.; Yang, Y.-P.; Li, Q.-Z.; Li, H.-B, Origin of selenium-gold interaction in F2CSe center dot center dot center dot AuY (Y = CN, F, Cl, Br, OH, and CH3): Synergistic effects.
Journal of Chemical Physics 2016,
144(11).
445.
Gonthier, J. F.; Sherrill, C. D, Density-fitted open-shell symmetry-adapted perturbation theory and application to pi-stacking in benzene dimer cation and ionized DNA base pair steps.
Journal of Chemical Physics 2016,
145(13).
446.
Geo, M.; Cheng, J.; Li, W.; Xiao, B.; Li, Q, The aerogen-pi bonds involving pi systems.
Chemical Physics Letters 2016.
50-55.
447.
Gao, L.; Zeng, Y.; Zhang, X.; Meng, L, Comparative Studies on Group III sigma-Hole and pi-Hole Interactions.
Journal of Computational Chemistry 2016,
37(14),
1321-1327.
448.
Francisco, E.; Casals-Sainz, J. L.; Rocha-Rinza, T.; Martin Pendas, A, Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach.
Theoretical Chemistry Accounts 2016,
135(7).
449.
Fakhraee, S.; Souri, M, Double hydrogen bond interaction in 7-azaindole complexes with protic solvents.
Journal of Molecular Graphics & Modelling 2016.
45-53.
450.
Esrafili, M. D.; Vakili, M, Strengthening halogen.
halogen interactions by hydrogen and lithium bonds in NCM center dot center dot center dot NCX center dot center dot center dot YCH3 and CNM center dot center dot center dot CNX center dot center dot center dot YCH3 (M = H, Li and X, Y = Cl, Br) complexes: a comparative study. Molecular Physics 2016,
114(2),
325-332.
451.
Esrafili, M. D.; Mohammadian-Sabet, F.; Baneshi, M. M, An ab initio investigation of chalcogen-hydride interactions involving HXeH as a chalcogen bond acceptor.
Structural Chemistry 2016,
27(3),
785-792.
452.
Esrafili, M. D.; Kiani, H.; Mohammadian-Sabet, F, Tuning of carbon bonds by substituent effects: an ab initio study.
Molecular Physics 2016,
114(24),
3658-3668.
453.
Esrafili, M. D.; Asadollahi, S.; Shahamat, Y. D, 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.
454.
Esrafili, M. D.; Akhgarpour, H, An ab initio study on competition between pnicogen and chalcogen bond interactions in binary XHS:PH2X complexes (X = F, CI, CCH, COH, CH3, OH, OCH3 and NH2).
Molecular Physics 2016,
114(12),
1847-1855.
455.
Eskandari, K, Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis.
Computational and Theoretical Chemistry 2016.
74-79.
456.
Duarte, D. J. R.; Miranda, M. S.; Esteves da Silva, J. C. G.; Liebman, J. F, 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.
457.
Doro, F. G.; Ferreira, K. Q.; da Rocha, Z. N.; Caramori, G. F.; Gomes, A. J.; Tfouni, E, The versatile ruthenium(II/III) tetraazamacrocycle complexes and their nitrosyl derivatives.
Coordination Chemistry Reviews 2016.
652-677.
458.
de Lima Batista, A. P.; Braga, A. A. C, Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions.
Journal of Molecular Structure 2016.
245-249.
459.
Chen, Z.; Wang, W.; Zhu, C.; Wang, L.; Fang, X.; Qiu, Y, Probing chemical bonding and optoelectronic properties of Square-Planar Aluminum, Gallium, and Nickel complexes.
Computational and Theoretical Chemistry 2016.
129-133.
460.
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.