James D. Watson 88—the discovery of the double helix was an iconic event in structural chemistry Istvan Hargittai Editorial 28 November 2015 Pages: 419 - 428
Tracking molecular charge distribution along reaction paths with atomic multipole moments Karol M. LangnerWiktor L. BekerW. Andrzej Sokalski Original Research Open access 10 February 2016 Pages: 429 - 438
Syntheses and electrochemical properties of three supramolecular architectures based on Keggin silicontungstates and different metal-organic units Chunjing ZhangZhuanfang ZhangShaobin Li Original Research 26 February 2015 Pages: 439 - 447
A new hybrid (experimental–theoretical) quantitative method for detection of relative anomer concentrations in water Sedat KarabulutDevran UysalJerzy Leszczynski Original Research 12 December 2015 Pages: 449 - 455
Theoretical investigation on the geometries and electronic properties of cesium–silicon CsSi n (n = 2–12) clusters Chang-Geng LuoHua-Long JiangCheng Lu Original Research 13 March 2015 Pages: 457 - 465
Characterization of extraframework Zn2+ cationic sites in silicalite-2: a computational study Mohammad GhashghaeeMehdi GhambarianZahra Azizi Original Research 20 February 2015 Pages: 467 - 475
Intermolecular complexes of nido-C2B3H7 with HF and LiH molecules: the theoretical studies, bonding properties and natural bond orbital (NBO) analysis Zohreh DerikvandAbedien ZabardastiAzadeh Azadbakht Original Research 25 February 2015 Pages: 477 - 485
Interactions of the 5-fluorouracil anticancer drug with DNA pyrimidine bases: a detailed computational approach Leila HokmabadyHeidar RaissiAzadeh Khanmohammadi Original Research 04 March 2015 Pages: 487 - 504
Substituent effect on the proton-related phenomena and chelation behavior of hydroxypicolinic compounds: a DFT investigation Nuttawisit YasarawanKhajadpai ThipyapongVithaya Ruangpornvisuti Original Research 26 February 2015 Pages: 505 - 524
AlSi2P nanotubes: a theoretical study Reza GhafouriFatemeh EktefaMansour Zahedi Original Research 04 March 2015 Pages: 525 - 533
Dispersion-corrected DFT study on the carbon monoxide sensing by B2C nanotubes: effects of dopant and interferences Morteza MoradiAli AghakhaniMohammad Javad Eshraghi Original Research 11 March 2015 Pages: 535 - 542
Nucleophilic properties of purine bases: inherent reactivity versus reaction conditions Anna Stachowicz-KuśnierzJacek Korchowiec Original Research Open access 15 March 2015 Pages: 543 - 555
Effects of the HCN adsorption on the structural and electronic parameters of the beryllium oxide nanotube Mina MarviHeidar RaissiHamideh Ghiassi Original Research 22 April 2015 Pages: 557 - 571
The B–C and C–C bonds as preferred electron source for H-bond and Li-bond interactions in complex pairing of C4B2H6 with HF and LiH molecules Abedien ZabardastiNahla TalebiZeinab Saki Original Research 12 April 2015 Pages: 573 - 581
The electronic structure of nanoparticle: theoretical study of small Cobalt clusters (Co n , n = 2–5) (part A) A. H. PakiariE. Dehghanpisheh Original Research 23 April 2015 Pages: 583 - 593
DFT calculations on the catalytic oxidation of CO over Si-doped (6,0) boron nitride nanotubes Mehdi D. EsrafiliNasibeh Saeidi Original Research 29 April 2015 Pages: 595 - 604
Synthesis, crystal structure, spectral characterization, and theoretical study of glycolato peroxido complexes of vanadium(V) Gabriela OreškováJana ChrappováRóbert Gyepes Original Research 08 May 2015 Pages: 605 - 615
σ-Hole bond tunability in YO2X2:NH3 and YO2X2:H2O complexes (X = F, Cl, Br; Y = S, Se): trends and theoretical aspects Mehdi D. EsrafiliFariba Mohammadian-Sabet Original Research 08 May 2015 Pages: 617 - 625
Experimental and theoretical study on cation–π interaction of Ag+ with [6]helicene Emanuel MakrlíkJana Jaklová DytrtováMiroslav Polášek Original Research 12 June 2015 Pages: 627 - 635
Global and local interactions in the structure of crystalline 7-(diethylamino)-2-(2-oxo-2H-chromen-3-yl)chromenium perchlorate Beata ZadykowiczMichał WeraJerzy Błażejowski Original Research Open access 09 May 2015 Pages: 637 - 649
Insights into the mechanism of binding of the gold(III) dithiocarbamate derivatives to cysteine or DNA purine bases Junzhao LiaoLixin Zhou Original Research 29 May 2015 Pages: 651 - 662
Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory Darío J. R. DuarteMargarida S. MirandaJoel F. Liebman Original Research 09 June 2015 Pages: 663 - 670
Essential versus accidental isochrony of diastereotopic nuclei in NMR spectroscopy Ibon AlkortaJosé Elguero Original Research 13 June 2015 Pages: 671 - 679
Theoretical study of binding affinity for diamidine with DNA Chen SongXuening ZhangMingsheng Tang Original Research 27 June 2015 Pages: 681 - 696
Crystal structure and thermal expansion of N,N,N′,N′-tetrakis-[(1H,2,4-triazol-1-yl)methyl]-ethane-1,2-diamine A. ZerroukiH. AllouchiI. B. Rietveld Original Research 04 August 2015 Pages: 697 - 704
The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations Carla I. NietoPilar CabildoJosé Elguero Original Research 09 December 2015 Pages: 705 - 730
