Investigation of the effect of π–π stacking interaction on the properties of –CONH2 functional group of benzamide Z. MomeniA. Ebrahimi Original Research 07 July 2015 Pages: 731 - 737
Study of noncovalent interactions of end-caped sulfur-doped carbon nanotubes using DFT, QTAIM, NBO and NCI calculations Kayvan SaadatHossein Tavakol Original Research 07 July 2015 Pages: 739 - 751
A computational study on [(PH2X)2]·+ homodimers involving intermolecular two-center three-electron bonds Marta Marín-LunaIbon AlkortaJosé Elguero Original Research 14 July 2015 Pages: 753 - 762
MP2 study on the hydrogen-bonding interaction between 5-fluorocytosine and DNA bases: A, C, G, T Zai Ming QiuHui Ping XiDa Nian Hou Original Research 25 July 2015 Pages: 763 - 771
DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties Waranyu PipornpongBenjawan KaewruksaVithaya Ruangpornvisuti Original Research 16 July 2015 Pages: 773 - 784
An ab initio investigation of chalcogen–hydride interactions involving HXeH as a chalcogen bond acceptor Mehdi D. EsrafiliFariba Mohammadian-SabetMohammad Mehdi Baneshi Original Research 16 July 2015 Pages: 785 - 792
Theoretical studies of the structures and properties of (Br2InN3) n (n = 1–6) clusters Qi-Ying XiaDeng-Xue MaGuang-Fu Ji Original Research 16 July 2015 Pages: 793 - 800
Ab initio study of charge transfer between lithium and para-disubstituted benzenes Nina Sadlej-Sosnowska Original Research 16 July 2015 Pages: 801 - 807
Energetic and electronic study of indole derivatives A. J. Lopes JesusJ. S. Redinha Original Research 21 July 2015 Pages: 809 - 820
QSPR models for estimating retention in HPLC with the p solute polarity parameter based on the Monte Carlo method Aleksandar M. VeselinovićJovana B. VeselinovićAndrey A. Toropov Original Research 16 July 2015 Pages: 821 - 828
A comparative study of two-ring resonance-assisted hydrogen bond systems A. NowrooziS. RahmaniK. Shayan Original Research 04 August 2015 Pages: 829 - 838
Structural significance of modified nucleoside 5-taurinomethyl-2-thiouridine, τm5s2U, found at ‘wobble’ position in anticodon loop of human mitochondrial tRNALys Asmita S. KambleSusmit B. SambhareKailas D. Sonawane Original Research 04 August 2015 Pages: 839 - 854
Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects Piotr MatczakMałgorzata DomagałaSławomir Domagała Original Research Open access 04 August 2015 Pages: 855 - 869
Modeling of dexmedetomidine conformers and their interactions with alpha2 adrenergic receptor subtypes Ramona F. CurpănLiliana HalipMircea Mracec Original Research 04 August 2015 Pages: 871 - 881
Electrostatic and stereoelectronic interaction impacts on the structural properties and isomerization reactions of methyl isocyanide and its trihalo-analogs Hooshang AtabakiDavood Nori-SharghAli Niazi Original Research 19 August 2015 Pages: 883 - 896
Theoretical research on self-assembly system of molecularly imprinted polymers formed by melamine and trifluoromethacrylic acid Yan WangJun-bo LiuRui-fa Jin Original Research 03 September 2015 Pages: 897 - 905
Intramolecular halogen bonds in 1,2-aryldiyne molecules: a theoretical study Yuchen ZhangYunxiang LuHonglai Liu Original Research 07 September 2015 Pages: 907 - 917
DFT study on the mechanism of Pd(OAc)2-catalyzed hydrothiolation of alkenes bearing heteroatoms with benzenethiol Cai-hong JiXing-hui Zhang Original Research 10 September 2015 Pages: 919 - 926
Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes Ting LangXueying ZhangYanli Zeng Original Research 12 September 2015 Pages: 927 - 937
Characterization of σ-hole interactions in 1:1 and 1:2 complexes of YOF2X (X = F, Cl, Br, I; Y = P, As) with ammonia: competition between halogen and pnicogen bonds Mehdi D. EsrafiliNafiseh Mohammadirad Original Research 12 September 2015 Pages: 939 - 946
Structural analysis and biomedical potential of novel salicyloyloxy estrane derivatives synthesized by microwave irradiation Olivera R. KlisurićMihály SzécsiKatarina M. Penov Gaši Original Research 19 September 2015 Pages: 947 - 960
Effects of substituents and charge on the RCHO⋯X–Y {X = Cl, Br, I; Y = –CF3, –CF2H, –CFH2, –CN, –CCH, –CCCN; R = –OH, –OCH3, –NH2, –O−} halogen-bonded complexes Damanjit KaurRajinder KaurBilal Ahmad Shiekh Original Research 29 September 2015 Pages: 961 - 971
Correlation between physical properties and conformational rigidity of some aromatic polyimides having pendant phenolic groups Diana SerbezeanuIonela-Daniela CarjaInga A. Ronova Review Article 13 October 2015 Pages: 973 - 981
First-principles study on the geometries, stabilities and electronic properties of yttrium–silicon clusters (Y2Si n ; 1 ≤ n ≤ 12) Jing LiLei ZhangGen-Quan Li Original Research 07 November 2015 Pages: 983 - 992
Computational identification of novel piperidine derivatives as potential HDM2 inhibitors designed by fragment-based QSAR, molecular docking and molecular dynamics simulations Aditi SinghSukriti GoyalAbhinav Grover Original Research 19 November 2015 Pages: 993 - 1003
Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates Katarzyna Kazimierczuk Original Research Open access 08 January 2016 Pages: 1005 - 1016
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 26 March 2016 Pages: 1017 - 1026