On the relations between aromaticity and substituent effect Halina SzatylowiczAnna JezuitaTadeusz M. Krygowski Review Article Open access 12 July 2019 Pages: 1529 - 1548
Structural Chemistry, the journal, the discipline, bridge building, and our personal and professional practice Maja Ponikvar-SvetJoel F. Liebman Review Article 31 July 2019 Pages: 1549 - 1556
Relative energy of organic compounds V. structure-energy comparisons Árpád Furka Original Research 31 July 2019 Pages: 1557 - 1563
Using of quantum-chemical calculations to molecular crystals studying Svitlana V. Shishkina Review Article 01 August 2019 Pages: 1565 - 1577
The linkage between reversible Friedel–Crafts acyl rearrangements and the Scholl reaction Israel AgranatYaacov Netanel OdedShmuel Cohen Original Research 18 July 2019 Pages: 1579 - 1610
Design of monomeric units for rigid aromatic polymers I. A. RonovaI. I. Ponomarev Review Article 08 August 2019 Pages: 1611 - 1627
Paradigms and paradoxes: revisiting the relation of oxidation state and acidity of polyhydride cations Arthur GreenbergJoel F. Liebman Original Research 05 August 2019 Pages: 1629 - 1630
The resonance energy of amides and their radical cations Joel F. LiebmanArthur Greenberg Original Research 08 August 2019 Pages: 1631 - 1634
Complexes of damirone A/C, batzelline A/D, makaluvamine O and makaluvone with guanidinium and magnesium cations: a theoretical study Saber Mohammadi ChalanchiAli EbrahimiAlireza Nowroozi Original Research 10 April 2019 Pages: 1635 - 1646
A comparative DFT study about surface reactivity and catalytic activity of Pd- and Ni-doped BN nanosheets: NO reduction by CO molecule Mehdi D. EsrafiliSafa HeydariLeila Dinparast Original Research 29 May 2019 Pages: 1647 - 1657
Self-association of carbon tetrachloride in gas and condensed phase Iosif GrinvaldIvan KalagaevRostislav Kapustin Original Research 14 May 2019 Pages: 1659 - 1664
Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods Asja A. KroegerAmir Karton Original Research 27 May 2019 Pages: 1665 - 1675
QSAR as a random event: criteria of predictive potential for a chance model Andrey A. ToropovAlla P. Toropova Review Article 06 June 2019 Pages: 1677 - 1683
Impact of the ΔPhe configuration on the Boc-Gly-ΔPhe-NHMe conformation: experiment and theory Aneta BuczekDawid SiodłakMałgorzata A. Broda Original Research Open access 18 July 2019 Pages: 1685 - 1697
The equilibrium molecular structure of 2-cyanopyridine from combined analysis of gas-phase electron diffraction and microwave data and results of ab initio calculations Natalja VogtLeonid S. KhaikinIgor F. Shishkov Original Research 18 July 2019 Pages: 1699 - 1706
Studies on predicting reactive sites of 3,9-diazatetraasteranes by conceptual density functional theory and experiment Zhichang ZhaoPeng LiHong Yan Original Research 02 March 2019 Pages: 1707 - 1714
Molecular alteration in drug susceptibility against subtype B and C-SA HIV-1 proteases: MD study Amit Kumar HalderBahareh Honarparvar Original Research 06 March 2019 Pages: 1715 - 1727
Multinuclear NMR spectra and GIAO/DFT calculations of N-benzylazoles and N-benzylbenzazoles Wolfgang HolzerLaura CastoldiJosé Elguero Original Research 07 March 2019 Pages: 1729 - 1735
DFT investigation on some nitrogen-doped fullerenes with more antiradical and antioxidant activities than C60 A-Reza NekoeiSanaz Haghgoo Original Research 07 March 2019 Pages: 1737 - 1748
Quantum chemical investigation of the detection properties of alternariol and alternariol monomethyl ether Yi-Shu TuYufeng J. TsengMichael Appell Original Research 08 March 2019 Pages: 1749 - 1759
Determination of comprehensive in silico determinants as a strategy for identification of novel PI3Kα inhibitors Shubham SrivastavaAjeesh VengamthodiRuchi Malik Original Research 08 March 2019 Pages: 1761 - 1778
Mechanistic insights into the inhibition mechanism of cysteine cathepsins by chalcone-based inhibitors—a QM cluster model approach C. Pitchumani Violet MaryR. ShankarS. Vijayakumar Original Research 08 March 2019 Pages: 1779 - 1793
A quantum chemical study on the reactivity of four licorice flavonoids scavenging ·OOCl3C Aihua WangYang LuHui Zhang Original Research 16 March 2019 Pages: 1795 - 1803
Theoretical study of the thermodynamic parameters of (CaO)n nanoclusters with n = 2–16 in the gas and solution phases: proton affinity, molecular basicity, and pKb values Rahman ZobeydiPegah NazariShahrbanoo Rahman Setayesh Original Research 19 March 2019 Pages: 1805 - 1818
New insights into the dihydrogen bonds (MHδ−···Hδ+X) in CpM(PMe3)(L)2H···HX (M=Cr, Mo, W; L=PMe3, CO; X=F, OH, NH2) Yaru DangNa ZhangXiaoyan Li Original Research 20 March 2019 Pages: 1819 - 1830
DFT study on the regio- and stereoselectivity of the organocatalytic aza-Diels-Alder reaction of crotonaldehyde and cyclic 1-aza-1,3-butadiene Mina HaghdadiAtieh AbaszadehZoleykhah Falahati Original Research 22 March 2019 Pages: 1831 - 1842
Water-gas-shift reaction over nickel catalysts: DFT studies and kinetic modeling Ali Nakhaei PourSayyed Faramarz Tayyari Original Research 22 March 2019 Pages: 1843 - 1852
Influence of non-metallic atoms on the absorption of amphetamines on B12N12 nano-cages Mozhgan SabzehzariMarzieh AjamgardHamid Reza Shamlouei Original Research 23 March 2019 Pages: 1853 - 1857
DFT investigation of homotrinuclear and heterotrinuclear [M3(Phz)2], [MM′2(Phz)2], [M3(CO)2(Phz)2], [MM′2(CO)2(Phz)2] sandwich complexes (M = Ti, Cr, Fe and Ni; M′ = V and Mn, Phz = C12H8N2): predicted models and electronic structures Bachir ZouchouneMeriem MerzougNarimene Bensalem Original Research 26 March 2019 Pages: 1859 - 1871
Computational insights into the electronic structure of TCNDQ and TCNP: the effect of Si substitution Steven M. MaleyRobert C Mawhinney Original Research 27 March 2019 Pages: 1873 - 1885
Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations: cation–π or cation–lone pair? Sadeghali BavafaAlireza NowrooziAli Ebrahimi Original Research 30 March 2019 Pages: 1887 - 1898
Synthesis and characterization of oxygen depleted tert-amine calix[4]arene ligands and study the effect on sigma non-opioid intracellular protein receptor Navaneet ChaturvediAbha MishraVarun Rawat Original Research 30 March 2019 Pages: 1899 - 1910
X-ray, optical, vibrational, electrical, and DFT study of the polymorphic structure of ethylenediammonium bis iodate α-C2H10N2(IO3)2 and β-C2H10N2(IO3)2 Mohamed Amine Ben AbdallahAlessia BacchiSlaheddine Kamoun Original Research 06 April 2019 Pages: 1911 - 1928
Synthesis, 1D and 2D NMR spectral assignments, and stereochemical studies of some 4,8,9,10-tetraaryl-1,3-diazaadamantan-6-one oximes G. VengateshM. Sundaravadivelu Original Research 08 April 2019 Pages: 1929 - 1939
Effect of solvent polarity on the regioselective hydroxyalkylation of indole with trifluoroacetaldehyde hemiacetals Swarada PeerannawarAbha SoodShainaz M. Landge Original Research 25 July 2019 Pages: 1941 - 1956
Theoretical study of cobalt and nickel complexes involved in methyl transfer reactions: structures, redox potentials and methyl binding energies Patrycja SitekAleksandra ChmielowskaMarzena Szczepańska Original Research Open access 29 July 2019 Pages: 1957 - 1970
Prototropic tautomerism of the addition products of N-heterocyclic carbenes to CO2, CS2, and COS Ibon AlkortaJosé Elguero Original Research 10 July 2019 Pages: 1971 - 1979
Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals Irina D. YushinaBoris V. RudakovEkaterina V. Bartashevich Original Research 04 July 2019 Pages: 1981 - 1991
Internal rotation and intramolecular hydrogen bonding in thiosalicylamide: gas phase electron diffraction study supported by quantum chemical calculations Inna N. KolesnikovaAnatolii N. RykovIgor F. Shishkov Original Research 21 June 2019 Pages: 1993 - 2001
Interplay of thermochemistry and Structural Chemistry: the journal (volume 29, 2018, issues 5–6) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 09 August 2019 Pages: 2003 - 2014