1441.
Anamika Mukhopadhyay, Interplay between C–H⋯O, O–H⋯X (X=C, F, Cl) and H–O⋯Y (C, Cl, F) interactions in methane–water and halogen substituted methane–water complexes: Theoretical investigations of structure and energy.
Computational and Theoretical Chemistry 2016.
19-30.
1442.
Mehdi D. Esrafili; Soheila Asadollahi; Yousef Dadban Shahamat, Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation.
Structural Chemistry 2016,
27(5),
1439-1447.
1443.
Amol Baliram Patil; Bhalchandra M. Bhanage, Modern ab initio valence bond theory calculations reveal charge shift bonding in protic ionic liquids.
Physical Chemistry Chemical Physics 2016,
18(23),
15783-15790.
1444.
Santosh K. Singh; Aloke Das; Gary W. Breton, An ab Initio Study of the Effect of Substituents on the n → π* Interactions between 7-Azaindole and 2,6-Difluorosubstituted Pyridines.
The Journal of Physical Chemistry A 2016,
120(31),
6258-6269.
1445.
Amol Baliram Patil; Bhalchandra M. Bhanage, Brønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective.
Physical Chemistry Chemical Physics 2016,
18(37),
26020-26025.
1446.
Charlotte Brückner; Christof Walter; Bernd Engels, Theoretical investigation of the interactions between the π‐systems of molecular organic semiconductors and an analysis of the contributions of repulsion and electrostatics.
International Journal of Quantum Chemistry 2016,
116(15),
1138-1152.
1447.
Darío J. R. Duarte; Margarida S. Miranda; Joaquim C. G. Esteves da Silva; Joel F. Liebman, A theoretical study of the strong interactions between carbon dioxide and OH+ and NH2 + products resulting from protonation of 1,2-dioxirane-3-one and 1,2-oxaziridine-3-one, respectively.
Structural Chemistry 2016,
27(6),
1743-1751.
1448.
Chen Zhou; Yang Zhang; Xiping Gong; Fuming Ying; Peifeng Su; Wei Wu, Hamiltonian Matrix Correction Based Density Functional Valence Bond Method.
Journal of Chemical Theory and Computation 2016,
13(2),
627-634.
1449.
Wei Li; Yanli Zeng; Xiaoyan Li; Zheng Sun; Lingpeng Meng, Insight into the pseudo π-hole interactions in the M3H6⋯(NCF)n(M = C, Si, Ge, Sn, Pb; n = 1, 2, 3) complexes.
Physical Chemistry Chemical Physics 2016,
18(35),
24672-24680.
1450.
Fang Liu; Likai Du; Dongju Zhang; Jun Gao, Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions.
International Journal of Quantum Chemistry 2016,
116(9),
710-717.
1451.
Yulia V. Nelyubina; Ivan V. Ananyev; Valentin V. Novikov; Konstantin А. Lyssenko, Invariom approach to electron density studies of open-shell compounds: the case of an organic nitroxide radical.
RSC Advances 2016,
6(94),
91694-91710.
1452.
Ginny Karir; Mariyam Fatima; K. S. Viswanathan, The elusive ≡C-H⋯O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study.
Journal of Chemical Sciences 2016,
128(10),
1557-1569.
1453.
Huili Xu; Jianbo Cheng; Qingzhong Li; Wenzuo Li, Some measures for making a traditional halogen bond be chlorine-shared or ion-pair one in FCl•NH3 complex.
Molecular Physics 2016,
114(24),
3643-3649.
1454.
Jonathan Thirman; Martin Head‐Gordon, Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory and Application to Anion−π Interactions.
The Journal of Physical Chemistry A 2016,
121(3),
717-728.
1455.
Xiping Gong; Zhenhua Chen; Wei Wu, The application of cholesky decomposition in valence bond calculation.
Journal of Computational Chemistry 2016,
37(23),
2157-2162.
1456.
Pujarini Banerjee; Indrani Bhattacharya; Tapas Chakraborty, Matrix isolation infrared spectra of O-H ⋯ π Hydrogen bonded complexes of Acetic acid and Trifluoroacetic acid with Benzene.
Journal of Chemical Sciences 2016,
128(10),
1549-1555.
1457.
Jinyang Xi; Xin Xu, Understanding the anion–π interactions with tetraoxacalix[2]arene[2]triazine.
Physical Chemistry Chemical Physics 2016,
18(9),
6913-6924.
1458.
James L. McDonagh; Mark A. Vincent; Paul L. A. Popelier, Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning.
Chemical Physics Letters 2016.
228-234.
1459.
Amol Baliram Patil; Bhalchandra M. Bhanage, Brønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective.
Physical Chemistry Chemical Physics 2016,
18(37),
26020-26025.
1460.
Meng Gao; Jianbo Cheng; Wenzuo Li; Bo Xiao; Qingzhong Li, The aerogen–π bonds involving π systems.
Chemical Physics Letters 2016.
50-55.