1101.
Tahamida Banu; Deepanwita Ghosh; Tanay Debnath; Kaushik Sen; Abhijit K. Das, Molecular hydrogen binding affinities of metal cation decorated substituted benzene systems: insight from computational exploration.
RSC Advances 2015,
5(71),
57647-57656.
1102.
Vladimír Sládek; Filip Holka; Igor Tvaroška, Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE.
Physical Chemistry Chemical Physics 2015,
17(28),
18501-18513.
1103.
Milovan Stojanović; Marija Baranac‐Stojanović, A theoretical study on borenium ion affinities toward ammonia, formaldehyde and chloride anions.
RSC Advances 2015,
5(93),
75895-75910.
1104.
Jeppe Olsen*, Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer.
The Journal of Chemical Physics 2015,
143(11).
1105.
Meng Gao; Guanqing Gao; Qingzhong Li; Xin Yang; Wenzuo Li; Jianbo Cheng, Theoretical study of synergistic effects between anion–π and metal–Lp interactions.
RSC Advances 2015,
5(94),
76912-76918.
1106.
Pradeep R. Varadwaj; Arpita Varadwaj; Bih‐Yaw Jin, Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine.
Physical Chemistry Chemical Physics 2015,
17(47),
31624-31645.
1107.
Ester Jiménez‐Moreno; Gonzalo Jiménez‐Osés; Ana M. Gómez; Andrés G. Santana; Francisco Corzana; Ágatha Bastida; Jesús Jiménez‐Barbero; Juan Luis Asensio*, A thorough experimental study of CH/π interactions in water: quantitative structure–stability relationships for carbohydrate/aromatic complexes.
Chemical Science 2015,
6(11),
6076-6085.
1108.
Jonathan Thirman; Martin Head‐Gordon, An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals.
The Journal of Chemical Physics 2015,
143(8).
1109.
Arup Kumar Pathak; Tusar Bandyopadhyay, Ortho-7 bound to the active-site gorge of free and OP-conjugated acetylcholinesterase: Cation-π interactions.
Biopolymers 2015,
105(1),
10-20.
1110.
Luca Maidich; Gavina Dettori; Sergio Stoccoro; Maria Agostina Cinellu; Jonathan P. Rourke; Antonio Zucca, Electronic and Steric Effects in Rollover C–H Bond Activation.
Organometallics 2015,
34(5),
817-828.
1111.
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.
1112.
Changwei Wang; Liangyu Guan; David Danovich; Sason Shaik; Yirong Mo, The origins of the directionality of noncovalent intermolecular interactions#.
Journal of Computational Chemistry 2015,
37(1),
34-45.
1113.
Karla F. Andriani; Giovanni F. Caramori; Álvaro Muñoz-Castro; Fábio Gorzoni Doro, The influence of L ligands on the {RuNO}6/7 bonding situation in cis-[Ru(NO)(NO2)L1–4]q complexes: a theoretical insight.
RSC Advances 2015,
5(85),
69057-69066.
1114.
Sudip Pan; Diego Moreno; Sreyan Ghosh; Pratim Kumar Chattaraj; Gabriel Merino, Structure and stability of noble gas bound compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br).
Journal of Computational Chemistry 2015,
37(2),
226-236.
1115.
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.
1116.
Meng Gao; Qingzhong Li*; Wenzuo Li; Jianbo Cheng*, Interplay between Cation–π and Coinage‐Metal–Oxygen Interactions: An Ab Initio Study and Cambridge Structural Database Survey.
ChemPhysChem 2015,
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1117.
Bhaskar Sharma; Hemant Kumar Srivastava; G. Gayatri; G. Narahari Sastry*, Energy decomposition analysis of cation–π, metal ion–lone pair, hydrogen bonded, charge‐assisted hydrogen bonded, and π–π interactions.
Journal of Computational Chemistry 2015,
36(8),
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1118.
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,
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1119.
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),
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1120.
Miguel Ponce‐Vargas*; Álvaro Muñoz-Castro*, Metal containing cryptands as hosts for anions: evaluation of Cu(i)⋯X and π⋯X interactions in halide–tricopper(i) complexes through relativistic DFT calculations.
Physical Chemistry Chemical Physics 2015,
17(28),
18677-18683.