401.
Solimannejad, M.; Mirhoseini, B. S.; Esrafili, M. D, Microsolvation of CH+ in helium: An ab initio study.
Journal of Theoretical & Computational Chemistry 2016,
15(2).
402.
Singh, S. K.; Das, A.; Breton, G. W, An ab Initio Study of the Effect of Substituents on the n -> pi* Interactions between 7-Azaindole and 2,6-Difluorosubstituted Pyridines.
Journal of Physical Chemistry A 2016,
120(31),
6258-6269.
403.
Sieranski, T, The intricacies of the stacking interaction in a pyrrole-pyrrole system.
Structural Chemistry 2016,
27(4),
1107-1120.
404.
Sharma, B.; Neela, Y. I.; Sastry, G. N, Structures and Energetics of Complexation of Metal Ions with Ammonia, Water, and Benzene: A Computational Study.
Journal of Computational Chemistry 2016,
37(11),
992-1004.
405.
Shakourian-Fard, M.; Kamath, G.; Sankaranarayanan, S. K. R. S, Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes.
Chemphyschem 2016,
17(18),
2916-2930.
406.
Savel'ev, V. A, Theoretical study of the interaction in HCCH center dot center dot center dot 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.
407.
Sanchez-Sanz, G.; Trujillo, C.; Alkorta, I, Structure, binding energy and chiral discrimination in oxathiirane homodimers.
Computational and Theoretical Chemistry 2016.
171-179.
408.
Salter, E. A.; Wierzbicki, A, The response electron-electron repulsion energy and energy component analysis in CC/MBPT methods.
Structural Chemistry 2016,
27(5),
1501-1509.
409.
Saini, J.; Viswanathan, K. S, Does a hydrogen bonded complex with dual contacts show synergism? A matrix isolation infrared and ab-initio study of propargyl alcohol-water complex.
Journal of Molecular Structure 2016.
147-156.
410.
Reinhardt, C. R.; Jaglinski, T. C.; Kastenschmidt, A. M.; Song, E. H.; Gross, A. K.; Krause, A. J.; Gollmar, J. M.; Meise, K. J.; Stenerson, Z. S.; Weibel, T. J.; Dison, A.; Finnegan, M. R.; Griesi, D. S.; Heltne, M. D.; Hughes, T. G.; Hunt, C. D.; Jansen, K. A.; Xiong, A. H.; Hati, S.; Bhattacharyya, S, 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).
411.
Raut, A. H.; Karir, G.; Viswanathan, K. S, Matrix Isolation Infrared and Ab Initio Study of the Interaction of N-Heterocyclic Carbene with Water and Methanol: A Case Study of a Strong Hydrogen Bond.
Journal of Physical Chemistry A 2016,
120(47),
9390-9400.
412.
Radovanovic, L.; Rogan, J.; Poleti, D.; Rodic, M. V.; Begovic, N, Structural diversity of manganese(II) complexes containing 2,2 '-dipyridylamine and benzenedicarboxylates.
Conformational analysis of tere-, iso- and phthalate ions: An experimental and quantum chemical approach. Inorganica Chimica Acta 2016.
46-56.
413.
Quattrociocchi, D. G. S.; Ferreira, G. B.; da Costa, L. M.; Carneiro, J. W. d. M, DFT studies of the interactions between the Ca(H2O)(5) (2+) cation and monofunctional oxo, aza, sulfur and phosphorous ligands.
Computational and Theoretical Chemistry 2016.
104-110.
414.
Ponce-Vargas, M.; Munoz-Castro, A, Tiara-like Complexes acting as Iodine Encapsulating Agents: The Role of M center dot center dot center dot I Interactions in M(mu-SCH2CO2Me)(2) (8)subset of I-2 (M = Ni, Pd, Pt) Inclusion Compounds.
Journal of Physical Chemistry C 2016,
120(41),
23441-23448.
415.
Phipps, M. J. S.; Fox, T.; Tautermann, C. S.; Skylaris, C. K, 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.
416.
Pereira, E. S.; Da Silva, J. C. S.; Brandao, T. A. S.; Rocha, W. R, Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate esters.
Physical Chemistry Chemical Physics 2016,
18(27),
18255-18267.
417.
Pathak, D.; Deuri, S.; Phukan, P, Theoretical Insights on the Interaction of N -Heterocyclic Carbenes with Tetravalent Silicon Reagents.
Journal of Physical Chemistry A 2016,
120(1),
128-138.
418.
Pathak, A. K.; Bandyopadhyay, T, Ortho-7 bound to the active-site gorge of free and OP-conjugated acetylcholinesterase: Cation- interactions.
Biopolymers 2016,
105(1),
10-20.
419.
Pathak, A. K, An ab Initio Study on the Structure, Energetics, and Spectra of Cl-center dot center dot center dot(CO2)(n) Clusters.
Journal of Physical Chemistry A 2016,
120(49),
9776-9781.
420.
Pan, S.; Moreno, D.; Ghosh, S.; Chattaraj, P. K.; Merino, G, Structure and Stability of Noble Gas Bound EX3+ Compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br).
Journal of Computational Chemistry 2016,
37(2),
226-236.