561.
Ponce-Vargas, M.; Munoz-Castro, A, Metal containing cryptands as hosts for anions: evaluation of Cu(I)center dot center dot center dot X and pi center dot center dot center dot X interactions in halide-tricopper(I) complexes through relativistic DFT calculations.
Physical Chemistry Chemical Physics 2015,
17(28),
18677-18683.
562.
Chen, Z.; Zhou, C.; Wu, W, Seniority Number in Valence Bond Theory.
Journal of Chemical Theory and Computation 2015,
11(9),
4102-4108.
563.
Pilar de Lara-Castells, M.; Mitrushchenkov, A. O.; Stoll, H, Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag-2/graphene.
Journal of Chemical Physics 2015,
143(10).
564.
Chen, Z.; Ying, F.; Chen, X.; Song, J.; Su, P.; Song, L.; Mo, Y.; Zhang, Q.; Wu, W, XMVB 2.0: A New Version of Xiamen Valence Bond Program.
International Journal of Quantum Chemistry 2015,
115(11),
731-737.
565.
Phipps, M. J. S.; Fox, T.; Tautermann, C. S.; Skylaris, C.-K, Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.
Chemical Society Reviews 2015,
44(10),
3177-3211.
566.
Brueckner, C.; Walter, C.; Stolte, M.; Braida, B.; Meerholz, K.; Wuerthner, F.; Engels, B, Structure-Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes.
Journal of Physical Chemistry C 2015,
119(31),
17602-17611.
567.
Pastorczak, E.; Prlj, A.; Gonthier, J. F.; Corminboeuf, C, Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction.
Journal of Chemical Physics 2015,
143(22).
568.
Pandey, P, Evidence of blue-shifting N-H center dot center dot center dot N hydrogen bonding despite elongation of the N-H bond.
Rsc Advances 2015,
5(97),
79661-79664.
569.
Pakhira, S.; Debnath, T.; Sen, K.; Das, A. K, Role of double-hybrid density functionals and correlation consistent basis sets in OCS-hydrocarbon complexes.
Indian Journal of Chemistry Section a-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry 2015,
54(11),
1369-1377.
570.
Orenha, R. P.; Vessecchi, R.; Galembeck, S. E, The resonance of cation and anion radicals with multiple conjugated bonds.
Structural Chemistry 2015,
26(2),
365-373.
571.
Neela, Y. I.; Sastry, G. N, Theoretical investigation of anion (F-, Cl-) and cation (Na+) interactions with substituted benzene C6H6 - nYn (Y = -F, -CN, -NO2; n = 1-6).
Molecular Physics 2015,
113(2),
137-148.
572.
Meyer, J.; Gonzalez-Gallardo, S.; Hohnstein, S.; Garnier, D.; Armbruster, M. K.; Fink, K.; Klopper, W.; Breher, F, Tris(3,5-dimethylpyrazolyl)methane-Based Heterobimetallic Complexes that Contain Zn- and Cd-Transition-Metal Bonds: Synthesis, Structures, and Quantum Chemical Calculations.
Chemistry-a European Journal 2015,
21(7),
2905-2914.
573.
Huang, J.; Ying, F.; Su, P.; Wu, W, VBEFP/PCM: a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution.
Science China-Chemistry 2014,
57(10),
1409-1417.
574.
Danovich, D.; Hiberty, P. C.; Wu, W.; Rzepa, H. S.; Shaik, S, The Nature of the Fourth Bond in the Ground State of C-2 : The Quadruple Bond Conundrum.
Chemistry-a European Journal 2014,
20(21),
6220-6232.
575.
Chen, Z.; Chen, X.; Ying, F.; Gu, J.; Zhang, H.; Wu, W, Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory.
III. Second-order perturbation theory using valence bond self-consistent field function as reference. Journal of Chemical Physics 2014,
141(13).
576.
Chen, X.; Chen, Z.; Wu, W, Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory.
IV. The automatic implementation of the Hessian based VBSCF method. Journal of Chemical Physics 2014,
141(19).
577.
Braida, B.; Ribeyre, T.; Hiberty, P. C, A Valence Bond Model for Electron-Rich Hypervalent Species: Application to SFn (n=1, 2, 4), PF5, and ClF3.
Chemistry-a European Journal 2014,
20(31),
9643-9649.
578.
Anderson, P.; Petit, A.; Ho, J.; Mitoraj, M. P.; Coote, M. L.; Danovich, D.; Shaik, S.; Braida, B.; Ess, D. H, Protonated Alcohols Are Examples of Complete Charge-Shift Bonds.
Journal of Organic Chemistry 2014,
79(21),
9998-10001.
579.
Zhuo, H.; Li, Q.; Li, W.; Cheng, J, Non-additivity between substitution and cooperative effects in enhancing hydrogen bonds.
Journal of Chemical Physics 2014,
141(24).
580.
Zhou, N.; Lu, Z.; Wu, Q.; Zhang, Y, Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.
Journal of Chemical Physics 2014,
140(21).