1681. Mehdi D. Esrafili; Fariba Mohammadian‐Sabet, Halogen-Bond Interactions Enhanced by Charge-Assisted Hydrogen Bonds: An Ab Initio Study. Bulletin of the Chemical Society of Japan 2014, 87(8), 882-889.

1682. Steven M. Valone; Susan R. Atlas; M. I. Baskes, Fragment Hamiltonian model potential for nickel: metallic character and defects in crystalline lattices. Modelling and Simulation in Materials Science and Engineering 2014, 22(4), 045013-045013.

1683. P. Deepa; Rajadurai Vijay Solomon; Swaminathan Angeline Vedha; P. Kolandaivel; Ponnambalam Venuvanalingam, The nature of hydrogen bonding inR22(8) crystal motifs – a computational exploration. Molecular Physics 2014, 112(24), 3195-3205.

1684. Eduardo F. Molina; Renato L. T. Parreira; Emerson H. de Faria; Hudson Wallace Pereira de Carvalho; Giovanni F. Caramori; Daniel F. Coimbra; Eduardo J. Nassar; Kátia J. Ciuffi, Ureasil-Poly(ethylene oxide) Hybrid Matrix for Selective Adsorption and Separation of Dyes from Water. Langmuir 2014, 30(13), 3857-3868.

1685. Xifeng Liu; Wen Yuan; Chaokang Gu; Wenhao Huang; Weixin Hu, Nature of Sigma-Type Lithium Bonding Interaction in Nanoscale. Nano LIFE 2014, 04(04), 1441020-1441020.

1686. Jing Huang; Fuming Ying; Peifeng Su; Wei Wu, VBEFP/PCM: a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution. Science China Chemistry 2014, 57(10), 1409-1417.

1687. Mehdi D. Esrafili; Mahshad Vakili; Mohammad Solimannejad, Cooperative effects in pnicogen bonding: (PH2F)2–7 and (PH2Cl)2–7 clusters. Chemical Physics Letters 2014. 37-41.

1688. Mehdi D. Esrafili; Mahshad Vakili, Cooperativity effects betweenσ-hole interactions: a theoretical evidence for mutual influence between chalcogen bond and halogen bond interactions in F2S···NCX···NCY complexes (X = F, Cl, Br, I; Y = H, F, OH). Molecular Physics 2014, 112(20), 2746-2752.

1689. Luis Miguel Azofra; Ibón Alkorta; Steve Scheiner, Strongly bound noncovalent (SO3)n:H2CO complexes (n = 1, 2). Physical Chemistry Chemical Physics 2014, 16(35), 18974-18981.

1690. Mehdi D. Esrafili; Mojgan Ghanbari; Fariba Mohammadian‐Sabet, Substituent effects on cooperativity of pnicogen bonds. Journal of Molecular Modeling 2014, 20(9).

1691. B. Vijaya Pandiyan; P. Deepa; P. Kolandaivel, On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers – ground- and excited-state properties. Physical Chemistry Chemical Physics 2014, 16(37), 19928-19940.

1692. Mehdi D. Esrafili; Mahshad Vakili, Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H3N∙∙∙XCN∙∙∙SO2 complexes (X = F, Cl, Br and I). Journal of Molecular Modeling 2014, 20(6).

1693. David Danovich; Sason Shaik, Bound Triplet Pairs in the Highest Spin States of Monovalent Metal Clusters. 2014. 149-174.

1694. Zhifeng Li; Huixue Li; Xiaoping Yang, The mutual interactions based on amphipathic tetraoxacalix[2]arene[2]triazine: recognition cases of anion and cation investigated by a computational study. Physical Chemistry Chemical Physics 2014, 16(47), 25876-25882.

1695. Oscar Donoso‐Tauda; Pablo Jaque; José Elguero; Ibón Alkorta, Traditional and Ion-Pair Halogen-Bonded Complexes Between Chlorine and Bromine Derivatives and a Nitrogen-Heterocyclic Carbene. The Journal of Physical Chemistry A 2014, 118(40), 9552-9560.

1696. Xin Guo; Lishui Cao; Qingzhong Li; Wenzuo Li; Jianbo Cheng, Competition between π-hole interaction and hydrogen bond in the complexes of F2XO (X = C and Si) and HCN. Journal of Molecular Modeling 2014, 20(11).

1697. Tatsusada Yoshida; Akira Mashima; Katsunori Sasahara; Hiroshi Chuman, A simple and efficient dispersion correction to the Hartree–Fock theory. Bioorganic & Medicinal Chemistry Letters 2014, 24(4), 1037-1042.

1698. Renato P. Orenha; Ricardo Vessecchi; Sérgio E. Galembeck, The resonance of cation and anion radicals with multiple conjugated bonds. Structural Chemistry 2014, 26(2), 365-373.

1699. J. Grant Hill; Aloke Das, Interaction in the indole⋯imidazole heterodimer: structure, Franck–Condon analysis and energy decomposition. Physical Chemistry Chemical Physics 2014, 16(23), 11754-11754.

1700. Isabela Dancini-Pontes; Nádia Regina Camargo Fernandes-Machado; Marcos de Souza; Rodrigo M. Pontes, Insights into ethanol decomposition over Pt: A DFT energy decomposition analysis for the reaction mechanism leading to C2H6 and CH4. Applied Catalysis A General 2014. 86-93.