1201.
Zhengyang Gao; Yi Ding, DFT study of CO2 and H2O co-adsorption on carbon models of coal surface.
Journal of Molecular Modeling 2017,
23(6).
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Campbell F. R. Mackenzie; Peter R. Spackman; Dylan Jayatilaka; Mark A. Spackman, CrystalExplorermodel energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems.
IUCrJ 2017,
4(5),
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Andrés G. Algarra; Manuel G. Basallote, Computational Insights Into the Reactivity at the Sulfur Atoms of M 3 S 4 (M = Mo, W) Clusters: The Mechanism of [3 + 2] Cycloaddition With Alkynes.
Advances in inorganic chemistry 2017.
311-342.
1204.
Philippe C. Hiberty; Benoı̂t Braı̈da, Pleading for a Dual Molecular‐Orbital/Valence‐Bond Culture.
Angewandte Chemie International Edition 2017,
57(21),
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Eslam Abroushan; Abedien Zabaradsti; Saeed Farhadi; Ahmad Abodolmaleki, Pnicogen bond interaction between PF2Y (Y = –C☰N, –N☰C) with NH3, CH3OH, H2O, and HF molecules.
Structural Chemistry 2017,
28(6),
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Slavko Radenković; Marija Antić; Nada D. Savić; Biljana Đ. Glišić, The nature of the Au–N bond in gold(iii) complexes with aromatic nitrogen-containing heterocycles: the influence of Au(iii) ions on the ligand aromaticity.
New Journal of Chemistry 2017,
41(21),
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1207.
José Luis Casals‐Sainz; José Manuel Guevara‐Vela; E. Francisco; Tomás Rocha‐Rinza; Ángel Martín Pendás, Where Does Electron Correlation Lie? Some Answers from a Real Space Partition.
ChemPhysChem 2017,
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1208.
Changwei Wang; David Danovich; Sason Shaik; Yirong Mo, A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds.
Journal of Chemical Theory and Computation 2017,
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1209.
Pan An; Longtian Kang; Zhen Tang; Peifeng Su; Zhixun Luo, Spectroscopic identification towards tunable mesoscale aggregates of zinc tetraphenylporphyrin for materials.
Chinese Chemical Letters 2017,
29(3),
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1210.
Emilie B. Guidez; Mark S. Gordon, Dispersion Interactions in Water Clusters.
The Journal of Physical Chemistry A 2017,
121(19),
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1211.
Gabriel J. Buralli; Darío J. R. Duarte; Gladis L. Sosa; Nélida M. Peruchena, Lewis acid-base behavior of hypervalent halogen fluorides in gas phase.
Structural Chemistry 2017,
28(6),
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1212.
Marija Baranac‐Stojanović, 4π‐Electron B–N Monocycles: Stability and (Anti)aromaticity.
European Journal of Organic Chemistry 2017,
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1213.
Benoı̂t Braı̈da; Sérgio E. Galembeck; Philippe C. Hiberty, Ozone and Other 1,3-Dipoles: Toward a Quantitative Measure of Diradical Character.
Journal of Chemical Theory and Computation 2017,
13(7),
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1214.
Sérgio E. Galembeck; Giovanni F. Caramori; Alechania Misturini; Leone C. Garcia; Renato P. Orenha, Metal–Ligand Bonding Situation in Ruthenophanes Containing Multibridged Cyclophanes.
Organometallics 2017,
36(18),
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1215.
Paul M. Zimmerman, Strong correlation in incremental full configuration interaction.
The Journal of Chemical Physics 2017,
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1216.
Sören Rösel; Henrik Quanz; Christian Logemann; Jonathan Becker; Estelle Mossou; Laura Cañadillas‐Delgado; Eike Caldeweyher; Stefan Grimme; Peter R. Schreiner, London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact.
Journal of the American Chemical Society 2017,
139(22),
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1217.
Yuanxin Wei; Hai‐Bei Li; Jianbo Cheng; Wen‐Zuo Li; Qingzhong Li, Prominent enhancing effects of substituents on the strength of π···σ‐hole tetrel bond.
International Journal of Quantum Chemistry 2017,
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1218.
Ewa Pastorczak; Clémence Corminbœuf, Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions.
The Journal of Chemical Physics 2017,
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1219.
Marija Baranac‐Stojanović; Milovan Stojanović; Jovana Aleksić, Theoretical study of azido gauche effect and its origin.
New Journal of Chemistry 2017,
41(11),
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1220.
Nebojša Begović; Milica M. Vasić; Vladimir Blagojević; Nenad R. Filipović; Аleksandar Marinković; Aleksandar Malešević; Dragica M. Minić, Synthesis and thermal stability of cis-dichloro[(E)-ethyl-2-(2-((8-hydroxyquinolin-2-il)methylene)hidrazinyl)acetate-κ2 N]-palladium(II) complex.
Journal of Thermal Analysis and Calorimetry 2017,
130(2),
701-711.