1521.
Mittal L. Desai; Mrinal Kanti; Rabindranath Lo; Bishwajit Ganguly, Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study.
Journal of Molecular Modeling 2015,
21(8).
1522.
Emmanuel Giner; Celestino Angeli, Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2− molecules: Some insights from wave function theory.
The Journal of Chemical Physics 2015,
143(12).
1523.
Mehdi D. Esrafili; Fariba Mohammadian‐Sabet; Mohammad Mehdi Baneshi, The dual role of halogen, chalcogen, and pnictogen atoms as Lewis acid and base: Triangular XBr:SHX:PH2X complexes (X = F, Cl, Br, CN, NC, OH, NH2, and OCH3).
International Journal of Quantum Chemistry 2015,
115(22),
1580-1586.
1524.
Prasenjit Pandey, Evidence of blue-shifting N–H⋯N hydrogen bonding despite elongation of the N–H bond.
RSC Advances 2015,
5(97),
79661-79664.
1525.
Zhenhua Chen; Chen Zhou; Wei Wu, Seniority Number in Valence Bond Theory.
Journal of Chemical Theory and Computation 2015,
11(9),
4102-4108.
1526.
Sason Shaik; David Danovich; Benoı̂t Braı̈da; Wei Wu; Philippe C. Hiberty, New Landscape of Electron-Pair Bonding: Covalent, Ionic, and Charge-Shift Bonds.
Structure and bonding 2015.
169-211.
1527.
Karolina Haupa; Andrzej Bil; Zofia Mielke, Donor–Acceptor Complexes between Ammonia and Sulfur Trioxide: An FTIR and Computational Study.
The Journal of Physical Chemistry A 2015,
119(43),
10724-10734.
1528.
Inkoo Kim; Shane M. Parker; Toru Shiozaki, Orbital Optimization in the Active Space Decomposition Model.
Journal of Chemical Theory and Computation 2015,
11(8),
3636-3642.
1529.
Jovana Aleksić; Milovan Stojanović; Marija Baranac‐Stojanović, Origin of Fluorine/Sulfur Gauche Effect of β-Fluorinated Thiol, Sulfoxide, Sulfone, and Thionium Ion.
The Journal of Organic Chemistry 2015,
80(20),
10197-10207.
1530.
Paul R. Horn, Improvements in Energy Decomposition Analysis for Single Determinant Methods.
2015.
1531.
Mehdi D. Esrafili; Fariba Mohammadian‐Sabet, Prediction and characterisation of a chalcogen···π interaction with acetylene as a potential electron donor in XHS···HCCH and XHSe···HCCH (X = F, Cl, Br, CN, OH, OCH3, NH2, CH3) σ-hole complexes.
Molecular Physics 2015,
113(22),
3559-3566.
1532.
E. Bustelo; Artem L. Gushchin; M. Jesús Fernández‐Trujillo; Manuel G. Basallote; Andrés G. Algarra, On the Critical Effect of the Metal (Mo vs. W) on the [3+2] Cycloaddition Reaction of M3S4 Clusters with Alkynes: Insights from Experiment and Theory.
Chemistry - A European Journal 2015,
21(42),
14823-14833.
1533.
Kalyanashis Jana; Bishwajit Ganguly, In silico studies with substituted adenines to achieve a remarkable stability of mispairs with thymine nucleobase.
New Journal of Chemistry 2015,
40(2),
1807-1816.
1534.
Zahra Fallah Ebrahimi; Mehdi D. Esrafili; Esmail Vessally, Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study.
Canadian Journal of Chemistry 2015,
93(6),
626-631.
1535.
Mehdi D. Esrafili; Mahshad Vakili, Strengthening halogen… halogen interactions by hydrogen and lithium bonds in NCM···NCX···YCH3and CNM···CNX···YCH3(M = H, Li and X,Y = Cl, Br) complexes: a comparative study.
Molecular Physics 2015,
114(2),
325-332.
1536.
Marija Baranac‐Stojanović, Theoretical analysis of the rotational barrier in ethane: cause and consequences.
Structural Chemistry 2015,
26(4),
989-996.
1537.
Yefei Wang; Jia Wang; Lishan Yao, Computational Study of Peptide Plane Stacking with Polar and Ionizable Amino Acid Side Chains.
The Journal of Physical Chemistry A 2015,
119(14),
3471-3478.
1538.
Koushik Kasavajhala; Swetha Bikkina; Indrajit Patil; Alexander D. MacKerell; U. Deva Priyakumar, Dispersion Interactions between Urea and Nucleobases Contribute to the Destabilization of RNA by Urea in Aqueous Solution.
The Journal of Physical Chemistry B 2015,
119(9),
3755-3761.
1539.
Manuel A.V. Ribeiro da Silva; Victor M.F. Morais; María D.M.C. Ribeiro da Silva; Ricardo G. Simões; Carlos E. S. Bernardes; M. Fátima M. Piedade; Manuel E. Minas da Piedade, Structural and energetic characterization of anhydrous and hemihydrated 2-mercaptoimidazole: Calorimetric, X-ray diffraction, and computational studies.
The Journal of Chemical Thermodynamics 2015.
35-48.
1540.
Mehdi D. Esrafili; Nafiseh Mohammadirad; Mohammad Solimannejad, Tetrel bond cooperativity in open-chain (CH3CN)n and (CH3NC)n clusters (n=2–7): An ab initio study.
Chemical Physics Letters 2015.
16-20.