Interconversion of host–guest components in supramolecular assemblies of polycarboxylic acids and reduced Schiff bases Udai P. SinghKapil TomarSujata Kashyap Original Research 07 December 2015 Pages: 1027 - 1040
Density functional theory study of the regio‐ and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4-phenyl-1-azetin and some substituted nitrile oxides Amir KhojastehnezhadHossein EshghiJavad Tajabadi Original Research 24 November 2015 Pages: 1041 - 1047
Investigation of aggregation behavior using computational methods and absorption spectra for trisazo direct dyes Simona Gabriela MunteanZoltan SzabadaiLiliana Halip Original Research 30 November 2015 Pages: 1049 - 1059
Theoretical investigation of carboranylpyrrole structures and the thermal resistance and conducting properties of carboranylpyrrole polymers Yuhua GeTingting LiLiangwei Shi Original Research 14 December 2015 Pages: 1061 - 1069
The accurate wavefunction of the active space of the rhenium dimer resolved using the ab initio Brueckner coupled-cluster method Sergio ManzettiMarcel Patek Original Research 16 January 2016 Pages: 1071 - 1080
A comparison of the structure and bonding in the aliphatic boronic R–B(OH)2 and borinic R–BH(OH) acids (R=H; NH2, OH, and F): a computational investigation Niny Z. RaoJoseph D. LarkinCharles W. Bock Original Research 30 December 2015 Pages: 1081 - 1091
Hirshfeld surface analysis and spectroscopic and DFT studies of p-acetotoluidide and p-thioacetotoluidide Wioleta Śmiszek-LindertElżbieta ChełmeckaAnna Dudzińska Original Research 08 January 2016 Pages: 1093 - 1106
The intricacies of the stacking interaction in a pyrrole–pyrrole system Tomasz Sierański Original Research Open access 05 January 2016 Pages: 1107 - 1120
Anion-/cation-directed reaction routes to polymorphic forms of a pyrazole-type ligand and its coordination compounds with zinc. Key structural differences between polymorphs’ Berta Barta HollóKatalin Mészáros SzécsényiZoran D. Tomić Original Research 07 January 2016 Pages: 1121 - 1133
Theoretical design and selectivity researches on the enrofloxacin imprinted polymer Zheng-qiang DaiJun-bo LiuRui-fa Jin Original Research 12 January 2016 Pages: 1135 - 1142
Computational prediction of electronic excited-state structures and properties of 2,4-dinitroanisole (DNAN) Manoj K. Shukla Original Research 18 January 2016 Pages: 1143 - 1148
Computational investigation of the formation and isomerization pathways of CH3SNO2 and the S–N bond dissociation energies of CH3S(O) n NO2 (n = 0, 1, 2) species Zoi SaltaAgnie M. Kosmas Original Research 14 January 2016 Pages: 1149 - 1156
Theoretical insights into nature of π-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: Do single-electron triel bonds exist? Mehdi D. EsrafiliFariba Mohammadian-Sabet Original Research 12 January 2016 Pages: 1157 - 1164
DFT study on reaction mechanisms of cyclic dipeptide generation Yue LiFangfang LiMingsheng Tang Original Research 02 February 2016 Pages: 1165 - 1173
Optical absorption and emission properties of benzene-expanded Janus AT nucleobase analogues: A DFT study Hongxia LiuQixia SongHaijun Wang Original Research 07 March 2016 Pages: 1175 - 1187
Influence of solvent environment using the CPCM model on the H-bond geometry in the complexes of phosphorus acids with DMSO Irina V. FedorovaLyubov P. Safonova Original Research 07 March 2016 Pages: 1189 - 1198
The influence of CH…π interaction on hydrogen bonding ability of –CONH2 functional group of benzamide Zabihollah MomeniAli Ebrahimi Original Research 12 March 2016 Pages: 1199 - 1209
The effect of heteroatoms and end groups of polymethines on the all-optical switching processing application: a CC2 calculation Chao WangYizhong YuanJinyu Sun Original Research 21 March 2016 Pages: 1211 - 1220
First principle study of adsorption of boron-halogenated system on pristine graphyne Jyotirmoy DebBarnali BhattacharyaUtpal Sarkar Original Research 15 March 2016 Pages: 1221 - 1227
Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study Tatyana N. GribanovaRuslan M. MinyaevVladimir I. Minkin Original Research 13 April 2016 Pages: 1229 - 1240
Theoretical investigation of the hydrogen bond interactions of methanol and dimethylamine with hydrazone and its derivatives Hailiang ZhaoShanshan TangLin Du Original Research 25 March 2016 Pages: 1241 - 1253
A description of hydrogen bonds in the chromium(III)-crosslinked collagen: insight from the molecular dynamics simulation Yun-qiao DingDong-hui GuoMeng-meng Sui Original Research 26 March 2016 Pages: 1255 - 1263
The nitrogen inversion in fused isoxazolidinyl derivatives of substituted uracil: synthesis, NMR and computational analysis Mateusz KuprianowiczMarcin KaźmierczakHanna Wójtowicz-Rajchel Original Research Open access 08 April 2016 Pages: 1265 - 1278
Interactions of polar hydrogen bond donor solvents with ions: a theoretical study Jan S. JaworskiBarbara BankiewiczHalina Szatylowicz Original Research Open access 07 June 2016 Pages: 1279 - 1289
A comprehensive computational analysis of cathinone and its metabolites using quantum mechanical approaches and docking studies Wojciech KolodziejczykSupratik KarJerzy Leszczynski Original Research Open access 02 June 2016 Pages: 1291 - 1302
Structural similarities and diversity in a series of crystalline solids composed of 2-aminopyridines and glutaric acid Sergiu DragutaMarina S. FonariTatiana V. Timofeeva Original Research 02 June 2016 Pages: 1303 - 1315
Features of the interactions between the methyl-CpG motif and the arginine residues on the surface of MBD proteins Pál D. MezeiGábor I. Csonka Original Research 14 June 2016 Pages: 1317 - 1326