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621. Kumar, C. D.; Sharma, B.; Soujanya, Y.; Chary, V. N.; Patpi, S. R.; Kantevari, S.; Sastry, G. N.; Prabhakar, S, Evaluating the cation binding strength and selectivity of calix 4 pyrroles: a computational and ESI-MS/MS study. Physical Chemistry Chemical Physics 2014, 16(32), 17266-17271.

622. Krishnakumar, P.; Maity, D. K, Effect of Microhydration on Dissociation of Trifluoroacetic Acid. Journal of Physical Chemistry A 2014, 118(29), 5443-5453.

623. Khatua, M.; Pan, S.; Chattaraj, P. K, Confinement of (HF)2 in C-n (n=60, 70, 80,90) cages. Chemical Physics Letters 2014. 49-54.

624. Jana, K.; Ganguly, B, In Silico Studies to Explore the Mutagenic Ability of 5-Halo/Oxy/Li-Oxy-Uracil Bases with Guanine of DNA Base Pairs. Journal of Physical Chemistry A 2014, 118(41), 9753-9761.

625. Hirao, H.; Thellamurege, N.; Zhang, X, Applications of density functional theory to iron-containing molecules of bioinorganic interest. Frontiers in Chemistry 2014.

626. Hill, J. G.; Das, A, Interaction in the indole center dot center dot center dot imidazole heterodimer: structure, Franck-Condon analysis and energy decomposition. Physical Chemistry Chemical Physics 2014, 16(23), 11754-11762.

627. Guo, X.; Cao, L.; Li, Q.; Li, W.; Cheng, J, Competition between pi-hole interaction and hydrogen bond in the complexes of F2XO (X = C and Si) and HCN. Journal of Molecular Modeling 2014, 20(11).

628. Guan, L.; Mo, Y, Electron Transfer in Pnicogen Bonds. Journal of Physical Chemistry A 2014, 118(39), 8911-8921.

629. Gadre, S. R.; Yeole, S. D.; Sahu, N, Quantum Chemical Investigations on Molecular Clusters. Chemical Reviews 2014, 114(24), 12132-12173.

630. Friedman, R, Structural and computational insights into the versatility of cadmium binding to proteins. Dalton Transactions 2014, 43(7), 2878-2887.

631. Fernandez Villanueva, E.; Mo, O.; Yanez, M, On the existence and characteristics of pi-beryllium bonds. Physical Chemistry Chemical Physics 2014, 16(33), 17531-17536.

632. Fang, D.; Piquemal, J.-P.; Liu, S.; Cisneros, G. A, DFT-steric-based energy decomposition analysis of intermolecular interactions. Theoretical Chemistry Accounts 2014, 133(5).

633. Esrafili, M. D.; Vakili, M.; Solimannejad, M, Cooperative interaction between pi-hole and single-electron sigma-hole interactions in O2S center dot center dot center dot NCX center dot center dot center dot CH3 and O2Se center dot center dot center dot NCX center dot center dot center dot CH3 complexes (X = F, Cl, Br and I). Molecular Physics 2014, 112(16), 2078-2084.

634. Esrafili, M. D.; Vakili, M.; Solimannejad, M, Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites. Journal of Molecular Modeling 2014, 20(2).

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

636. Esrafili, M. D.; Vakili, M, Halogen bonds enhanced by sigma-hole and pi-hole interactions: a comparative study on cooperativity and competition effects between X center dot center dot center dot N and S center dot center dot center dot N interactions in H3N center dot center dot center dot XCN center dot center dot center dot SF2 and H3N center dot center dot center dot XCN center dot center dot center dot SO2 complexes (X=F, Cl, Br and I). Journal of Molecular Modeling 2014, 20(6).

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

638. Esrafili, M. D.; Solimannejad, M, On the strength and nature of intermolecular X center dot center dot center dot O interactions in CF2ClBr-O-3 complexes (X = F, Cl, Br): an ab initio investigation. Canadian Journal of Chemistry 2014, 92(1), 33-39.

639. Esrafili, M. D.; Shahabivand, S, A theoretical evidence for cooperativity effects in fluorine-centered halogen bonds: linear (FCN)(2-7) and (FNC)(2-7) clusters. Structural Chemistry 2014, 25(2), 403-408.

640. Esrafili, M. D.; Mohammadirad, N, Halogen bond interactions enhanced by sodium bonds - Theoretical evidence for cooperative and substitution effects in NCX center dot center dot center dot NCNa center dot center dot center dot NCY complexes (X = F, Cl, Br, I; Y = H, F, OH). Canadian Journal of Chemistry 2014, 92(7), 653-658.