Theoretical study of electron-attracting ability of the nitro group: classical and reverse substituent effects Olga A. StasyukHalina SzatylowiczTadeusz M. Krygowski Original Research Open access 17 June 2015 Pages: 905 - 913
Kinetic and mechanistic insight into Lewis base and acid-mediated phenylselenoetherification of 2,6-dimethyl-hept-5-en-2-ol Marina D. KostićVera M. DivacZorica M. Bugarčić Original Research 08 February 2015 Pages: 915 - 922
NMR conformational analysis in solution of a potent class of cysteine proteases inhibitors Archimede RotondoRoberta EttariMaria Zappalà Original Research 16 May 2015 Pages: 943 - 950
Theoretical insights into the reaction mechanism and solvation effect of conjugate addition of dimethyl propanedioate to 1-nitroprop-1-ene catalyzed by cinchona alkaloids Haiyang JiangGuobin ZhangXuri Huang Original Research 04 January 2015 Pages: 951 - 959
Behavior of the bischelate platinum(II) complexes [Pt(S^N)(C^N)] (S^N = pyridine-2-thionate, C^N = 2-phenylpyridinate or benzo[h]quinolate) toward C–I bond activation; a DFT study Farzane Ahmadi DaraniAhmad R. EsmaeilbeigS. Masoud Nabavizadeh Original Research 07 January 2015 Pages: 961 - 969
Quantum chemical study on influence of the substitution effect on the structural and electronic properties and intramolecular hydrogen bonding of 2-nitrophenyl hydrosulfide in ground and electronic excited state Hadiseh HeydariHeidar RaissiFariba Mollania Original Research 07 January 2015 Pages: 971 - 987
Theoretical analysis of the rotational barrier in ethane: cause and consequences Marija Baranac-Stojanović Original Research 11 January 2015 Pages: 989 - 996
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole Klaudia Radula-JanikTeobald KupkaStephan P. A. Sauer Original Research Open access 11 January 2015 Pages: 997 - 1006
Theoretical aspects of the unexpected regiospecific synthesis of pyrazole-5-carboxylates from unsymmetrical enaminodiketones Thiago C. RozadaMichael J. V. da SilvaFernanda A. Rosa Original Research 13 January 2015 Pages: 1007 - 1011
The influence of cations and anions on some structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes: a computational study Hamid Reza MasoodiAli EbrahimiSotoodeh Bagheri Original Research 17 January 2015 Pages: 1013 - 1024
Dipeptides containing N-terminal threonine residues: quantum chemical structural studies on nonionic, zwitterionic and water-clustered systems Gunajyoti DasShilpi Mandal Original Research 31 January 2015 Pages: 1025 - 1037
RAHB concept and σ-skeleton in some oximes of 3-hydroxy fulvene; DFT, AIM, ELF and NBO studies Morteza VatanparastA-Reza Nekoei Original Research 31 January 2015 Pages: 1039 - 1048
A DFT study of inter- and intramolecular proton transfer in 2-selenobarbituric acid tautomers Hossein TavakolFariba Keshavarzipour Original Research 04 February 2015 Pages: 1049 - 1057
The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study Maryam ZaboliHeidar Raissi Original Research 06 February 2015 Pages: 1059 - 1075
Structure, energetic performance, and decomposition mechanism of four azidoazoles Junqing YangXuedong GongGuixiang Wang Original Research 06 February 2015 Pages: 1077 - 1082
Density functional theory (DFT) prediction of structural and spectroscopic parameters of cytosine using harmonic and anharmonic approximations Roksana WałęsaTeobald KupkaMałgorzata A. Broda Original Research Open access 11 February 2015 Pages: 1083 - 1093
Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2-hydroxybenzylideneamino)phenyl)ethanone Ayoub KanaaniDavood AjlooAsiyeh Mosallanezhad Original Research 11 February 2015 Pages: 1095 - 1113
Cyclosulfurization of C60 and C70 fullerenes: a DFT study Maryam AnafchehFatemeh Ektefa Original Research 11 February 2015 Pages: 1115 - 1124
Detailed atomistic molecular modeling of a potent type ΙΙ p38α inhibitor Seyed Ahmad EbadiNima Razzaghi-AslRamin Miri Original Research 11 February 2015 Pages: 1125 - 1137
Theoretical insight into sulfur–aromatic interactions with extension to D2 receptor activation mechanism Milan SenćanskiLjiljana Došen-MićovićSladjana Kostić-Rajačić Original Research 24 February 2015 Pages: 1139 - 1149
A computational investigation of monosubstituted boroxines(RH2B3O3): structure and formation Niny Z. RaoJoseph D. LarkinCharles W. Bock Original Research 25 February 2015 Pages: 1151 - 1162