341.
Gao, Z.; Ding, Y, DFT study of CO2 and H2O co-adsorption on carbon models of coal surface.
Journal of Molecular Modeling 2017,
23(6).
342.
Galembeck, S. E.; Caramori, G. F.; Misturini, A.; Garcia, L. C.; Orenha, R. P, Metal-Ligand Bonding Situation in Ruthenophanes Containing Multibridged Cyclophanes.
Organometallics 2017,
36(18),
3465-3470.
343.
Fan, G.; Li, R.; Shang, Z.; Xu, X, Ph(R)IF center dot center dot center dot HF (R = Me, Et, iPr, tBu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF.
Computational and Theoretical Chemistry 2017.
45-52.
344.
Esrafili, M. D.; Mousavian, P, Mutual influence between triel bond and cation-pi interactions: an ab initio study.
Molecular Physics 2017,
115(23),
2999-3010.
345.
Esrafili, M. D.; Moharnrnadian-Sabet, F.; Vessally, E, An ab initio study on substituent and cooperative effects in bifurcated fluorine bonds.
Molecular Physics 2017,
115(3),
278-287.
346.
Dognon, J.-P, Electronic structure theory to decipher the chemical bonding in actinide systems.
Coordination Chemistry Reviews 2017.
150-162.
347.
de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Galembeck, S. E, Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO2 Capture, Activation, and Storage.
Acs Omega 2017,
2(1),
299-307.
348.
Cordon, J.; Jimenez-Oses, G.; Lopez-de-Luzuriaga, J. M.; Monge, M, The key role of Au-substrate interactions in catalytic gold subnanoclusters.
Nature Communications 2017.
349.
Chen, S.; Ishii, J.; Horiuchi, S.; Yoshizawa-Fujita, M.; Izgorodina, E. I, Difference in chemical bonding between lithium and sodium salts: influence of covalency on their solubility dagger.
Physical Chemistry Chemical Physics 2017,
19(26),
17366-17372.
350.
Carreno, A.; Solis-Cespedes, E.; Paez-Hernandez, D.; Arratia-Perez, R, Exploring the geometrical and optical properties of neutral rhenium (I) tricarbonyl complex of 1,10-phenanthroline-5,6-diol using relativistic methods.
Chemical Physics Letters 2017.
354-362.
351.
Buralli, G. J.; Duarte, D. J. R.; Sosa, G. L.; Peruchena, N. M, Lewis acid-base behavior of hypervalent halogen fluorides in gas phase.
Structural Chemistry 2017,
28(6),
1823-1830.
352.
Buralli, G. J.; Duarte, D. J. R.; Peruchena, N. M.; Alkorta, I, Simultaneous Occurrence of Quadruple Lewis Acid-Base Interactions between Selenium Atoms in Selenocarbonyl Dimers.
Chemphyschem 2017,
18(23),
3498-3503.
353.
Begovic, N. N.; Vasic, M. M.; Blagojevic, V. A.; Filipovic, N. R.; Marinkovic, A. D.; Malesevic, A.; Minic, D. M, Synthesis and thermal stability of cis-dichloro (E)-ethyl-2-(2-((8-hydroxyquinolin-2-il)methylene)hidraziny l)acetate-kappa(2) N -palladium(II) complex.
Journal of Thermal Analysis and Calorimetry 2017,
130(2),
701-711.
354.
Becconi, O.; Ahlstrand, E.; Salis, A.; Friedman, R, Protein-ion Interactions: Simulations of Bovine Serum Albumin in Physiological Solutions of NaCl, KCl and LiCl.
Israel Journal of Chemistry 2017,
57(5),
403-412.
355.
Baranac-Stojanovic, M.; Stojanovic, M.; Aleksic, J, Theoretical study of azido gauche effect and its origin.
New Journal of Chemistry 2017,
41(11),
4644-4661.
356.
Baranac-Stojanovic, M, 4-Electron B-N Monocycles: Stability and (Anti)aromaticity.
European Journal of Organic Chemistry 2017,
2017(34),
5163-5169.
357.
Arokiyanathan, A. L.; Lakshmipathi, S, Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation.
Journal of Molecular Modeling 2017,
23(12).
358.
Ando, H.; Tanaka, S.; Matsumoto, K.; Nakao, Y, Theoretical study on steric deconjugation of poly(3-hexylthiophene) through bromination.
Chemical Physics Letters 2017.
60-65.
359.
Algarra, A. G, Computational Insights into the S-3 Transfer Reaction: A Special Case of Double Group Transfer Reaction Featuring Bicyclically Delocalized Aromatic Transition State Geometries.
Journal of Computational Chemistry 2017,
38(22),
1966-1973.
360.
Ahlstrand, E.; Hermansson, K.; Friedman, R, Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations.
Journal of Physical Chemistry A 2017,
121(13),
2643-2654.