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Journal of Molecular Modeling|July 1, 2015
Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio studyTodd M Alam, Charles J PearceJournal of Molecular Modeling|July 3, 2015
Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y = C, Si and n = 1-5) complexes as a working modelMohammad Solimannejad, Masoumeh Orojloo, Saeid AmaniJournal of Molecular Modeling|July 5, 2015
Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theoryYanqiu Yang, Yu Fang, Jun Liu, et al.Journal of Molecular Modeling|July 5, 2015
Arm retraction and escape transition in semi-flexible star polymer under cylindrical confinementDušan Račko, Peter CifraJournal of Molecular Modeling|May 29, 2015
Dual functions of Lewis acid and base of Se in F2C=Se and their interplay in F 2CSe•••NH 3•••HXXin Guo, Qingzhong LiJournal of Molecular Modeling|June 1, 2015
Ligand effects due to resonance character in LAuCCH(-) (L = F, Cl, Br, I, CCH) complexes: an NBO/NRT analysisGuiqiu Zhang, Hui Wang, Huanjing Yue, et al.Journal of Molecular Modeling|June 4, 2015
Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloysChih-Hao Wang, Te-Hua Fang, Po-Chien Cheng, et al.Journal of Molecular Modeling|June 7, 2015
Specific distributions of anions and cations of an ionic liquid through confinement between graphene sheetsMahtab Alibalazadeh, Masumeh ForoutanJournal of Molecular Modeling|July 17, 2015
Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b']difuran derivatives: simple yet effective strategyAijaz Rasool Chaudhry, R Ahmed, Ahmad Irfan, et al.Journal of Molecular Modeling|July 16, 2016
The role of OH…O and CH…O hydrogen bonds and H…H interactions in ethanol/methanol-water heterohexamersSol M Mejía, Juan F Espinal, Matthew J L Mills, et al.Pageof 708