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Natsuhiko Sugimura; Yoko Igarashi; Reiko Aoyama; Toshimichi Shibue, Energy-decomposition analysis of ion-neutral complexes along reaction coordinates of unimolecular proton-transfer reaction in gas phase: Comparison between 2-butanol radical ion and protonated 2-ethoxypropane ion.
Chemical Physics Letters 2017.
124-130.
1302.
Piotr Matczak, Tuning of non-covalent interactions involving a halogen atom that plays the role of Lewis acid and base simultaneously.
Molecular Physics 2017,
116(3),
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1303.
Natsuhiko Sugimura; Yoko Igarashi; Reiko Aoyama; Toshimichi Shibue, Theoretical study of charge-remote fragmentation along the reaction coordinate of 1,4-hydrogen elimination in the gas-phase: Energy barrier and mechanism.
Chemical Physics Letters 2017.
336-340.
1304.
Renato P. Orenha, Computational study of ruthenium-nitrosyl compounds.
2017.
1305.
Ana Paula de Lima Batista; Antonio G. S. de Oliveira‐Filho; Sérgio E. Galembeck, Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO2 Capture, Activation, and Storage.
ACS Omega 2017,
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Arup Kumar Pathak; Tusar Bandyopadhyay, Unbinding of fluorinated oxime drug from the AChE gorge in polarizable water: a well-tempered metadynamics study.
Physical Chemistry Chemical Physics 2017,
19(7),
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1307.
Sason Shaik, A personal story on a renaissance in valence bond theory: A theory coming of age!.
Computational and Theoretical Chemistry 2017.
2-31.
1308.
Huaiyu Zhang; Wei Wu; Yirong Mo, Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level.
Computational and Theoretical Chemistry 2017.
50-58.
1309.
Frank Jensen, Using valence bond methods to estimate intramolecular basis set superposition errors.
The Journal of Chemical Physics 2017,
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1310.
Bojidarka Ivanova; Michael Spiteller, On the nature of the coordination bonding of metal–organics for ions with the d 10 electronic configuration – Experimental and theoretical analyses.
Polyhedron 2017.
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1311.
Pooja Sekhar; Ayan Ghosh; Meenakshi Joshi; Tapan K. Ghanty, Noble Gas Encapsulated Endohedral Zintl Ions Ng@Pb122– and Ng@Sn122– (Ng = He, Ne, Ar, and Kr): A Theoretical Investigation.
The Journal of Physical Chemistry C 2017,
121(21),
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1312.
Shaojie Shen; Yanli Zeng; Xiaoyan Li; Lingpeng Meng; Xueying Zhang, Insight into the π‐hole···π‐electrons tetrel bonds between F2ZO (Z = C, Si, Ge) and unsaturated hydrocarbons.
International Journal of Quantum Chemistry 2017,
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Zhengyang Gao; Yi Ding; Weijie Yang; Wentao Han, DFT study of water adsorption on lignite molecule surface.
Journal of Molecular Modeling 2017,
23(1).
1314.
Huili Xu; Jianbo Cheng; Xin Yang; Zhen-Bo Liu; Wenzuo Li; Qingzhong Li, Comparison of σ‐Hole and π‐Hole Tetrel Bonds Formed by Pyrazine and 1,4‐Dicyanobenzene: The Interplay between Anion–π and Tetrel Bonds.
ChemPhysChem 2017,
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Changwei Wang; David Danovich; Sason Shaik; Yirong Mo, Halogen Bonds in Novel Polyhalogen Monoanions.
Chemistry - A European Journal 2017,
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1316.
Xing Yang; Fan Yang; Ruizhi Wu; Chaoxian Yan; Da‐Gang Zhou; Panpan Zhou; Xiaojun Yao, Linear σ-hole⋯C O⋯σ-hole intermolecular interactions between carbon monoxide and dihalogen molecules XY (X, Y = Cl, Br).
Journal of Molecular Graphics and Modelling 2017.
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1317.
Slavko Radenković; Marija Antić; Slađana Đorđević; Benoı̂t Braı̈da, π-electron content of rings in polycyclic conjugated compounds – A valence bond based measure of local aromaticity.
Computational and Theoretical Chemistry 2017.
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1318.
Zongyuan Liu; Carl Trindle; Quanli Gu; Wei Wu; Peifeng Su, Unravelling hydrogen bonding interactions of tryptamine–water dimer from neutral to cation.
Physical Chemistry Chemical Physics 2017,
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E. Francisco; Ángel Martín Pendás, Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques.
Elsevier eBooks 2017.
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1320.
Koji Ando, Localized electron wave packet description of chemical bond and excitation: Floating and breathing Gaussian with valence-bond coupling.
Computational and Theoretical Chemistry 2017.
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