A 3D structural model of RsXXVIA, an ω-conotoxin Sergio A. Román-GonzálezEdson Edinho Robles-GómezRoberto Arreguín-Espinosa Original Research 22 November 2016 Pages: 901 - 909
Static and Dynamic Study of Disaccharides Trehalose, Maltose and Sucrose Silvana C. PamiesAndré N. PetelskiGladis L. Sosa Original Research 13 December 2016 Pages: 911 - 924
Intramolecular single H bonding vs bifurcation in tuning the conformation of 2,2′-dihydroxybenzophenone and its derivatives: a DFT insight Demeter TzeliPetros G. TsoungasPaweł Kozielewicz Original Research 15 December 2016 Pages: 925 - 943
Monosubstituted Phenylboronic Acids, R–B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F): A Computational Investigation Niny Z. RaoJoseph D. LarkinCharles W. Bock Original Research 15 December 2016 Pages: 945 - 955
Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine Goncagül SerdaroğluJ. V. Ortiz Original Research 15 December 2016 Pages: 957 - 964
Quantum-chemical modeling of exchange coupling in the magnetic sublattice of bifunctional compounds containing heterometallic complexes of 3d and 4d metals with oxalate and dithiooxamide ligands Sergey M. AldoshinKonstantin V. BozhenkoAndrey N. Utenyshev Original Research 28 December 2016 Pages: 965 - 974
Magnetic coupling and relaxation in Fe[N(SiPh2Me)2]2 molecular magnet E. KuzmannG. ZoppellaroM. Pápai Original Research 29 December 2016 Pages: 975 - 983
Coordination chemistry and bonding analysis of tetranuclear transition metal pyrene sandwich complexes Soumia FadliBachir Zouchoune Original Research 03 January 2017 Pages: 985 - 997
Structural stability of diclofenac vs. inhibition activity from ab initio molecular dynamics simulations. Comparative study with ibuprofen and ketoprofen Mariana KozlowskaPawel RodziewiczAnna Kaczmarek-Kedziera Original Research Open access 03 January 2017 Pages: 999 - 1008
How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis Federico MussoSilvia CasassaPiero Ugliengo Original Research 03 January 2017 Pages: 1009 - 1015
Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS Karolina JagielloAnita SosnowskaTomasz Puzyn Original Research Open access 07 January 2017 Pages: 1017 - 1032
Insights from domain-averaged Fermi hole (DAFH) analysis and multicenter bond indices into the nature of Be(0) bonding Robert PonecDavid L. Cooper Original Research 19 January 2017 Pages: 1033 - 1043
Computational analysis of polyazoles and their N-oxides Peter PolitzerJane S. Murray Original Research 21 January 2017 Pages: 1045 - 1063
Interplay between non-covalent pnicogen bonds and halogen bonds interactions in ArH2N---PH2FO---BrF nanostructured complexes: a substituent effects investigation Behzad KhaliliMehdi Rimaz Original Research 30 January 2017 Pages: 1065 - 1079
Structural and photoluminescent properties of six chiral coordination compounds based on N-acetyl-L-tyrosine Ning MaYa-Jing ShiHai-Tao Yu Original Research 02 February 2017 Pages: 1081 - 1092
Quantum-chemical investigation on 5-fluorouracil anticancer drug Hala Sh. MohamedAbdelRahman A. DahyRefaat M. Mahfouz Original Research 08 February 2017 Pages: 1093 - 1109
Enthalpies of formation of four isoxazole derivatives in the solid and gas phases: application to the study of chemical equilibria Gastón PerdomoHenoc FloresM. Patricia Amador Original Research 08 February 2017 Pages: 1111 - 1123
Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives Halina SzatylowiczAnna JezuitaTadeusz M. Krygowski Original Research Open access 08 February 2017 Pages: 1125 - 1132
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications Eliezer Fernando OliveiraLucas Castorino SilvaFrancisco Carlos Lavarda Original Research 10 February 2017 Pages: 1133 - 1140
A comprehensive theoretical study of mutual interactions between the intramolecular hydrogen bond and π-electron delocalization of RAHB units with the benzene rings in salicylaldehyde and ortho-aminobenzaldehyde with their thio and seleno analogues Omid Rezvani RadAlireza Nowroozi Original Research 13 February 2017 Pages: 1141 - 1149
Adsorption modes of 1,3-thiazol-2-amine on the TiO2 (001) and (101) anatase surfaces Hossein FarrokhpourMehdi VazifehAlireza Najafi Chermahini Original Research 14 February 2017 Pages: 1151 - 1162
Triel bonds-complexes of boron and aluminum trihalides and trihydrides with benzene Sławomir J. Grabowski Original Research 16 February 2017 Pages: 1163 - 1171
A computational investigation into the redox chemistry of Mo- and W-tris(diselenolene) complexes Eric A. C. BushnellMatt R. AdamsRussell J. Boyd Original Research 17 February 2017 Pages: 1173 - 1180
Hydroxyl and hydroperoxyl radicals scavenging by isoliquiritigenin and liquiritigenin: a quantum chemical study Aihua WangYang LuHui Zhang Original Research 18 February 2017 Pages: 1181 - 1186
Molecular insights on analogs of imidazo[1,2-a]pyridine, azaindole, and pyridylurea towards ParE using pharmacophore modeling, molecular docking, and dynamic simulation Mohammed Afzal AzamJanarthanan ThathanNaga Srinivas Tripuraneni Original Research 20 February 2017 Pages: 1187 - 1200
Micro-solvation of a bisphosphonate group: an ab initio and effective fragment potential analysis Mitra AshouriMohammad Hossein Karimi-JafariAli Maghari Original Research 20 February 2017 Pages: 1201 - 1210
Comparable study of the structure of 1,2-bis(2-acetamidoethyl) diaziridine and 3,3-diethyldiaziridine with structures of related compounds by X-ray diffraction analysis and quantum chemical calculations Vladimir V. KuznetsovIlya I. MarochkinIgor F. Shishkov Review Article 20 February 2017 Pages: 1211 - 1221
Towards physical interpretation of substituent effects: the case of N- and C3-substituted pyrrole derivatives Krzysztof K. ZborowskiHalina SzatylowiczTadeusz M. Krygowski Original Research Open access 10 March 2017 Pages: 1223 - 1227
Non-covalent interactions of N-phenyl-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide derivatives—a case of intramolecular N-oxide hydrogen bonds Marlena Łukomska-RogalaAgnieszka J. Rybarczyk-PirekMarcin Palusiak Original Research Open access 16 March 2017 Pages: 1229 - 1241
Significant π-stacking effect between 2,4,6-triphenyl-1-phosphabenzenes Zoltán VargaChristian MüllerLászló Nyulászi Original Research 17 March 2017 Pages: 1243 - 1253
Tuning aerogen bonds via anion-π or lone pair-π interaction: a comparative ab initio study Mehdi D. EsrafiliSara Qasemsolb Original Research 07 April 2017 Pages: 1255 - 1264
Interplay of thermochemistry and Structural Chemistry, the journal (volume 27, 2016, issues 3–4) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 03 June 2017 Pages: 1265 - 1273
E. Thomas Strom and Vera V. Mainz, Eds., The Foundations of Physical Organic Chemistry: Fifty Years of the James Flack Norris Award Istvan Hargittai Book Review 29 May 2017 Pages: 1275 - 1276