1621.
Rabindranath Lo; Bishwajit Ganguly, Revealing halogen bonding interactions with anomeric systems: An ab initio quantum chemical studies.
Journal of Molecular Graphics and Modelling 2014.
123-133.
1622.
Georgios Leonis; Aggelos Avramopoulos; Ramin Ekhteiari Salmas; Serdar Durdağı; Mine Yurtsever; Μάνθος Γ. Παπαδόπουλος, Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human κ-Opioid Receptor Complexes.
Journal of Chemical Information and Modeling 2014,
54(8),
2294-2308.
1623.
Qi Wang; Bohai Zhang; Zhengguo Huang, Theoretical study on H 2 Y⋯Ag X (X = F, Cl, Br, I; Y = O, S) complexes: Structures, energies and bonding.
Chemical Physics Letters 2014.
5-9.
1624.
Peter Anderson; Alban Petit; Junming Ho; Mariusz P. Mitoraj; Michelle L. Coote; David Danovich; Sason Shaik; Benoı̂t Braı̈da; Daniel H. Ess, Protonated Alcohols Are Examples of Complete Charge-Shift Bonds.
The Journal of Organic Chemistry 2014,
79(21),
9998-10001.
1625.
Xin Guo; Yanwen Liu; Qingzhong Li; Wenzuo Li; Jianbo Cheng, Competition and cooperativity between tetrel bond and chalcogen bond in complexes involving F2CX (X = Se and Te).
Chemical Physics Letters 2014.
7-12.
1626.
Mohammad Solimannejad; Elham Bayati; Mehdi D. Esrafili, Enhancement effect of lithium bonding on the strength of pnicogen bonds: XH2P···NCLi···NCY as a working model (X = F, Cl; Y = H, F, Cl, CN).
Molecular Physics 2014,
112(15),
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1627.
Zhenhua Chen; Xun Chen; Fuming Ying; Junjing Gu; Huaiyu Zhang; Wei Wu, Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference.
The Journal of Chemical Physics 2014,
141(13).
1628.
Qin Wu, Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials.
The Journal of Chemical Physics 2014,
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1629.
Jens Meyer; Sandra González‐Gallardo; Silvia Hohnstein; Delphine Garnier; Markus K. Armbruster; Karin Fink; Wim Klopper; Frank Breher, Tris(3,5‐dimethylpyrazolyl)methane‐Based Heterobimetallic Complexes that Contain Zn and CdTransition‐Metal Bonds: Synthesis, Structures, and Quantum Chemical Calculations.
Chemistry - A European Journal 2014,
21(7),
2905-2914.
1630.
Mehdi D. Esrafili; Nafiseh Mohammadirad, Halogen bond interactions enhanced by sodium bonds — Theoretical evidence for cooperative and substitution effects in NCX···NCNa···NCY complexes (X = F, Cl, Br, I; Y = H, F, OH).
Canadian Journal of Chemistry 2014,
92(7),
653-658.
1631.
Yuh Hijikata; Shigeyoshi Sakaki, Interaction of Various Gas Molecules with Paddle-Wheel-Type Open Metal Sites of Porous Coordination Polymers: Theoretical Investigation.
Inorganic Chemistry 2014,
53(5),
2417-2426.
1632.
Xin Chang; Peifeng Su; Wei Wu, Internal rotation barrier of the XH 3 YH 3 (X, Y = C or Si) molecules. An energy decomposition analysis study.
Chemical Physics Letters 2014.
246-250.
1633.
Huaiyu Zhang; David Danovich; Wei Wu; Benoı̂t Braı̈da; Philippe C. Hiberty; Sason Shaik, Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories.
Journal of Chemical Theory and Computation 2014,
10(6),
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1634.
Mehdi D. Esrafili; Parisa Juyban, CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions.
Journal of Molecular Modeling 2014,
20(4).
1635.
Xin Chang; Peifeng Su; Wei Wu, Internal rotation barrier of the XH 3 YH 3 (X, Y = C or Si) molecules. An energy decomposition analysis study.
Chemical Physics Letters 2014.
246-250.
1636.
Shane M. Parker; Toru Shiozaki, Quasi-diabatic States from Active Space Decomposition.
Journal of Chemical Theory and Computation 2014,
10(9),
3738-3744.
1637.
Feiyan Ma; LI An-yong, A computational study of pnicogen−hydride interaction in complexes XH2P⋯HBeY.
Computational and Theoretical Chemistry 2014.
78-85.
1638.
Nengjie Zhou; Zhenyu Lu; Qin Wu; Yingkai Zhang, Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.
The Journal of Chemical Physics 2014,
140(21).
1639.
Luis Miguel Azofra; Ibón Alkorta; Steve Scheiner, An exploration of the ozone dimer potential energy surface.
The Journal of Chemical Physics 2014,
140(24).
1640.
Janet Soleimannejad; Esfandiar Nazarnia; H. Stoeckli‐Evans, A new pseudopolymorph of diphenic acid and 4,4′-bipyridine co-crystal: Structural and theoretical study.
Journal of Molecular Structure 2014.
620-628.