1041.
Mingxiu Liu; Qingzhong Li*; Wenzuo Li; Jianbo Cheng; Sean A. C. McDowell*, Comparison of hydrogen, halogen, and tetrel bonds in the complexes of HArF with YH3X (X = halogen, Y = C and Si).
RSC Advances 2016,
6(23),
19136-19143.
1042.
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.
1043.
Paul R. Horn; Martin Head‐Gordon, Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.
The Journal of Chemical Physics 2016,
144(8).
1044.
Brian J. Duke; Remco W. A. Havenith*, Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen.
Theoretical Chemistry Accounts 2016,
135(3).
1045.
Lei Gao; Yanli Zeng*; Xueying Zhang; Lingpeng Meng*, Comparative studies on group III σ-hole and π-hole interactions.
Journal of Computational Chemistry 2016,
37(14),
1321-1327.
1046.
Mehdi D. Esrafili*; Hossein Akhgarpour, Anab initiostudy on competition between pnicogen and chalcogen bond interactions in binary XHS:PH2X complexes (X = F, Cl, CCH, COH, CH3, OH, OCH3and NH2).
Molecular Physics 2016,
114(12),
1847-1855.
1047.
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.
1048.
Meng Gao; Jianbo Cheng*; Wenzuo Li; Bo Xiao; Qingzhong Li*, The aerogen–π bonds involving π systems.
Chemical Physics Letters 2016.
50-55.
1049.
Xin Guo; Yu‐Ping Yang; Qingzhong Li; Hai‐Bei Li, Origin of selenium–gold interaction in F2CSe⋯AuY (Y = CN, F, Cl, Br, OH, and CH3): Synergistic effects.
The Journal of Chemical Physics 2016,
144(11).
1050.
Paul R. Horn; Yuezhi Mao; Martin Head‐Gordon, Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.
The Journal of Chemical Physics 2016,
144(11).
1051.
Mohammad Solimannejad; Behnia Sadat Mirhoseini; Mehdi D. Esrafili, Microsolvation of CH+ in helium: An ab initio study.
Journal of Theoretical and Computational Chemistry 2016,
15(02),
1650018-1650018.
1052.
Hailiang Zhao; Shanshan Tang; Siyang Li; Lei Ding; Lin Du, Theoretical investigation of the hydrogen bond interactions of methanol and dimethylamine with hydrazone and its derivatives.
Structural Chemistry 2016,
27(4),
1241-1253.
1053.
Yuanxin Wei; Qingzhong Li*; Wenzuo Li; Jianbo Cheng; Sean A. C. McDowell*, Influence of the protonation of pyridine nitrogen on pnicogen bonding: competition and cooperativity.
Physical Chemistry Chemical Physics 2016,
18(16),
11348-11356.
1054.
Roderick M. Macrae*, Puzzles in Bonding and Spectroscopy: The Case of Dicarbon†.
Science Progress 2016,
99(1),
1-58.
1055.
Christian Seitz; Huaiyu Zhang; Yirong Mo; Joel M. Karty, Why Do Enolate Anions Favor O-Alkylation over C-Alkylation in the Gas Phase? The Roles of Resonance and Inductive Effects in the Gas-Phase SN2 Reaction between the Acetaldehyde Enolate Anion and Methyl Fluoride.
The Journal of Organic Chemistry 2016,
81(9),
3711-3719.
1056.
Dan Yu; Di Wu; Ying Li; Siyi Li, On the formation of beryllium bonds where radicals act as electron donors.
Theoretical Chemistry Accounts 2016,
135(4).
1057.
Mehdi D. Esrafili; Nafiseh Mohammadirad, Substituent effects in cooperativity of chalcogen bonds.
Molecular Physics 2015,
113(21),
3282-3290.
1058.
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.
1059.
Juan D. Ripoll; Sol M. Mejía; Matthew J. L. Mills; Aída Luz Villa, Understanding the azeotropic diethyl carbonate–water mixture by structural and energetic characterization of DEC(H2O) n heteroclusters.
Journal of Molecular Modeling 2015,
21(4).
1060.
Xin Guo; Xiulin An; Qingzhong Li, Se···N Chalcogen Bond and Se···X Halogen Bond Involving F2C═Se: Influence of Hybridization, Substitution, and Cooperativity.
The Journal of Physical Chemistry A 2015,
119(14),
3518-3527.