The influence of halogen bonds on tautomerism: the case of 3-mercapto-1,2-azoles (pyrazoles, isoxazoles, isothiazoles) Marta Marín-LunaIbon AlkortaJosé Elguero Original Research 11 March 2015 Pages: 639 - 645
Validation of the reaction thermodynamics paths associated with LiK(BH4)2 by detection of metastable reaction paths from first-principles calculations Ya-Juan GuoJian-Feng JiaHai-Shun Wu Original Research 14 October 2014 Pages: 647 - 653
Methoxyindoles: stability and π-electron delocalization A. J. Lopes JesusJ. S. Redinha Original Research 14 October 2014 Pages: 655 - 666
The importance of molecular conformation to the properties: a DFT study of the polynitro heterocyclic compounds based on dodecahydrodiimidazo [4,5-b:4′,5′-e]pyrazine structure Qin Hua LiPeng Cheng WangMing Lu Original Research 14 October 2014 Pages: 667 - 674
Metal ion binding of s-block cations and nanotubular cyclic (proline)4: A theoretical study Zahra Jafari ChermahiniAlireza Najafi ChermahiniAbbas Teimouri Original Research 15 October 2014 Pages: 675 - 684
Phenol interaction with different nano-cages with and without an electric field: a DFT study Alireza SoltaniMohammad T. BaeiShamim Shojaee Original Research 21 October 2014 Pages: 685 - 693
Effects of alkoxide alteration on the ring-opening polymerization of ε-caprolactone initiated by n-Bu3SnOR: a DFT study Chanchai SattayanonWatit SontisingNawee Kungwan Original Research 21 October 2014 Pages: 695 - 703
On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method Piotr CysewskiMaciej PrzybyłekDorota Ziółkowska Original Research Open access 28 October 2014 Pages: 705 - 712
Theoretical studies on the mechanisms and rate constants for the hydroxylation of n-butyl, iso-butyl and tert-butyl vinyl ethers in atmosphere Dandan HanHaijie CaoJingtian Hu Original Research 28 October 2014 Pages: 713 - 729
First-principles study of hydrogen storage on Pt (Pd)-doped boron nitride sheet Juan RenNingChao ZhangXiaoJuan Peng Review Article 08 November 2014 Pages: 731 - 738
DFT-based quantitative structure–activity relationship studies for antioxidant peptides Yunhui ChengFang LuoQinlu Lin Original Research 15 November 2014 Pages: 739 - 747
Chemical functionalization of boron nitride nanotube via the 1,3-dipolar cycloaddition reaction of azomethine ylide: a quantum chemical study Hossein RoohiMahjoubeh JahantabBahareh Pakdel Khoshakhlagh Original Research 19 November 2014 Pages: 749 - 759
How structural parameters affect the reactivity of saturated and non-saturated nitrogen-doped single-walled carbon nanotubes of different chiralities: a density functional theory approach M. Leonor ContrerasIgnacio VillarroelRoberto Rozas Original Research 22 November 2014 Pages: 761 - 771
1,2,3- and 1,2,4-Benzenetricarboxylic ligands: investigation of unusual 2D and 3D polymeric nets with potassium ion Chris Hebert J. FrancoWeberton R. do CarmoRenata Diniz Original Research 02 December 2014 Pages: 773 - 783
Theoretical studies on stability and pyrolysis mechanism of salts formed by N5 − and metallic cations Na+, Fe2+ and Ni2+ Xueli ZhangJunqing YangXuedong Gong Original Research 03 December 2014 Pages: 785 - 792
Effect of cooperativity in lithium bonding on the strength of hydrogen bonding: (LiCN) n ···HX (n = 1–5, X = F, Cl) complexes as a working model Mohammad SolimannejadMasoumeh OrojlooSaeid Amani Original Research 09 December 2014 Pages: 793 - 798
Catalytic decomposition of ammonia over silicon-carbide nanotube: a DFT study Mehdi D. EsrafiliRoghaye Nurazar Original Research 13 December 2014 Pages: 799 - 807
The electronic response of nano-sized tube of BeO to CO molecule: a density functional study Marjaneh SamadizadehSomayeh F. RastegarAli Ahmadi Peyghan Original Research 21 December 2014 Pages: 809 - 814
A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6, 6) single-walled carbon nanotubes Qingyun WangYongchun TongXinjian Xu Original Research 24 December 2014 Pages: 815 - 822
Interaction of molecular hydrogen with alkali and transition metal-doped acetylene complexes Priyanka TavhareVijayanand KalamseAjay Chaudhari Original Research 24 December 2014 Pages: 823 - 829
Theoretical study of anticancer properties of indolyl-oxazole drugs and their interactions with DNA base pairs in gas phase and solvent Davood FarmanzadehMeysam Najafi Original Research 24 December 2014 Pages: 831 - 844
DFT investigations on the structure and properties of MBP dimers and crystal with strong hydrogen-bonding interactions Ling QiuQingzhu LiuJianguo Lin Original Research 04 January 2015 Pages: 845 - 858
Structural, electronic and reactivity studies on group 15 analogues of N-heterocyclic carbene Manash Protim BorpuzariAnkur Kanti GuhaRahul Kar Original Research 04 January 2015 Pages: 859 - 871
Two isostructural halogen derivatives of 9-ethylcarbazole: crystal structure, Hirshfeld surface analysis, and structural comparison with other simple analogs Ewa Rozycka-SokolowskaBernard MarciniakZygmunt Bak Original Research Open access 31 January 2015 Pages: 873 - 886
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 3–4) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 27 March 2015 Pages: 887 - 898