In celebration of 30 years of Structural Chemistry: a “delocalized” special issue Istvan Hargittai EDITORIAL 01 August 2020 Pages: 1633 - 1633
A structural chemistry practitioner: a fox rather than a hedgehog. Reversibility of Friedel–Crafts acyl rearrangements Israel AgranatTahani Mala’bi Review Article 13 August 2020 Pages: 1635 - 1659
Opening crystallography Marjorie SenechalJean E. Taylor Review Article 07 August 2020 Pages: 1661 - 1674
3D-QSAR and Pharmacophore modeling of 3,5-disubstituted indole derivatives as Pim kinase inhibitors Bhushan D. VarpeShailaja B. JadhavAmol A. Kulkarni Original Research 06 April 2020 Pages: 1675 - 1690
DFT computational study towards investigating Cladribine anticancer drug adsorption on the graphene and functionalized graphene Najme DastaniAli ArabHeidar Raissi Original Research 13 April 2020 Pages: 1691 - 1705
π-Stacking effects on acid capacity of p-aminobenzoic acid Ebrahim KhaliliniaAli Ebrahimi Original Research 21 April 2020 Pages: 1707 - 1716
Solvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines Krzysztof K. ZborowskiHalina SzatyłowiczTadeusz M. Krygowski Original Research Open access 06 July 2020 Pages: 1717 - 1728
Structure and properties of 4-phenyl-5H-1,2,3-dithiazole-5-thione polyiodide with S−I+−S bridged complex O. I. Bol’shakovI. D. YushinaO. A. Rakitin Original Research 07 July 2020 Pages: 1729 - 1737
Applying the Monte Carlo technique to build up models of glass transition temperatures of diverse polymers Andrey A. ToropovAlla P. ToropovaSayyora Sh. Rashidova Original Research 11 July 2020 Pages: 1739 - 1743
A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions Alejandro Morales-BayueloJesús Sánchez-MárquezPratim Kumar Chattaraj Original Research 21 April 2020 Pages: 1745 - 1756
Ab initio calculations and molecular dynamics simulation of H2 adsorption on CN3Be3+ cluster Mohammad SolimannejadRavinder KondaAjay Chaudhari Original Research 21 April 2020 Pages: 1757 - 1763
Computational study of homogenous gold-catalyzed oxime–oxime rearrangement: Balci–Güven rearrangement Sinan Basceken Original Research 22 April 2020 Pages: 1765 - 1776
Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study Nouman RasoolAmmara AkhtarWaqar Hussain Original Research 01 May 2020 Pages: 1777 - 1783
Theoretical calculation on the substituent effect of strontium para-tetraphenyl porphyrins Junping DuShanshan FengLiancai Xu Original Research 06 May 2020 Pages: 1785 - 1792
Synthesis and structural studies of novel aminopolychloroethylated chelate acetylacetonate complexes of aluminum (III) and chromium (III) Spartak S. KhutsishviliGulnur N. ChernyshevaIgor B. Rozentsveig Original Research 06 May 2020 Pages: 1793 - 1800
On the metal ion selectivity of PNP-lariat ether—an insight from density functional theory calculations Ines Despotović Original Research 08 May 2020 Pages: 1801 - 1819
The reactivity enhancement in Diels–Alder cycloaddition of 1,3-diene by cation encapsulation to C60: a computational insight Javad KarimiMohammad IzadyarAli Nakhaeipour Original Research 12 May 2020 Pages: 1821 - 1829
In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme Nayim SepayNadir SepayMohd. Muddassir Original Research 13 May 2020 Pages: 1831 - 1840
Experimental distribution of electron density in crystals of Ph3Sb(O2CCH=CH–CH=CH–CH3)2 complex: the selection of a reference point for the source function in the absence of a bond critical point between atoms Georgy K. FukinEvgeny V. BaranovAleksey V. Gushchin Original Research 13 May 2020 Pages: 1841 - 1849
Interaction studies of volatiles from jackfruit on α-phosphorene nanosheet—a DFT outlook V. NagarajanR. Keerthi BhavadharaniR. Chandiramouli Original Research 13 May 2020 Pages: 1851 - 1860
First-principle calculations on the structures and electronic properties of the CO-adsorbed (SnO2)2 clusters Zhen ZhaoZhi Li Original Research 14 May 2020 Pages: 1861 - 1867
Molecular dynamics simulation involved in expounding the activation of adrenoceptors by sympathetic nervous system signaling Rahul SureshVijayakumar Subramaniam Original Research 16 May 2020 Pages: 1869 - 1885
Structural transformation of energetic cyclo-pentazolate salt under the pressure Yunqiu LiBin LiLifeng Xie Original Research 18 May 2020 Pages: 1887 - 1896
Atmospheric chemistry of CHBr2O2: a theoretical study on mechanisms and kinetics of the CHBr2O2 + ClO reaction Yunju ZhangZhiguo WangYuxi Sun Original Research 19 May 2020 Pages: 1897 - 1908
The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3 Cristina TrujilloGoar Sánchez-SanzIbon Alkorta Original Research 05 August 2020 Pages: 1909 - 1918
Bis-l-Cysteinium sulfate and l-cysteinium methanesulfonate V. V. GhazaryanT. N. DrebushchakA. M. Petrosyan Original Research 13 August 2020 Pages: 1919 - 1925
Stereochemistry and tautomerism of silicon-containing 1,2,3-triazole: ab initio and NMR study Valentin A. SemenovLyudmila I. LarinaMaria M. Demina Original Research 09 July 2020 Pages: 1927 - 1933
Behavior of anchor functionalized ZnPc molecules on a graphene nanoflake near membrane cell Fabien PicaudEric DuvergerPhilippe Sonnet Original Research 19 May 2020 Pages: 1935 - 1943
Crystal structure of novel R3Fe(Co, Ni)0.5SnS7 (R = Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Ho) compounds Khrystyna MelnychukOleg MarchukLubomir Gulay Original Research 19 May 2020 Pages: 1945 - 1957
The study of thiazole adsorption upon BC2N nanotube: DFT/TD-DFT investigation Nafiseh AbdolahiMasoud Bezi JavanSara Kaveh Original Research 20 May 2020 Pages: 1959 - 1967
Chemometric modeling of PET imaging agents for diagnosis of Parkinson’s disease: a QSAR approach Priyanka DeJoyita RoyKunal Roy Original Research 25 May 2020 Pages: 1969 - 1981
Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study JogenderMandeepRita Kakkar Original Research 25 May 2020 Pages: 1983 - 1997
Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study Yanling HuangShaoze ZhangYunxiang Lu Original Research 29 May 2020 Pages: 1999 - 2009
Endocrine disruption: molecular interactions of chlorpyrifos and its degradation products with estrogen receptor Jnyandeep HazarikaMausumi GangulyRita Mahanta Original Research 06 June 2020 Pages: 2011 - 2021
Molecular docking, linear and nonlinear QSAR studies on factor Xa inhibitors Monireh RamandiSiavash RiahiMohammad Mohammadi-Khanaposhtani Original Research 09 June 2020 Pages: 2023 - 2040
Detection of bendamustine anti-cancer drug via AlN and Si-doped C nanocone and nanosheet sensors by DFT Mojgan Ayoubi-ChianehMohamad Z. Kassaee Original Research 13 June 2020 Pages: 2041 - 2050
A new insight into encapsulation process of a drug molecule in the polymer/surfactant system: a molecular simulation study Mahboobeh EslamiSousa Javan NikkhahSeyed Majid Hashemianzadeh Original Research 13 June 2020 Pages: 2051 - 2062
Synthesis, characterization, and hypoglycemic efficacy of nitro and amino acridines and 4-phenylquinoline on starch hydrolyzing compounds: an in silico and in vitro study Lohitha NarayanaswamySuresh YarrappagaariV. Vijayakumar Original Research 15 June 2020 Pages: 2063 - 2074
Theoretical study of hydrogen bonds and electronic properties in hexagonal arrangements composed of self-assembled DNA analogues Sotoodeh Bagheri Original Research 16 June 2020 Pages: 2075 - 2085
A DFT study of reactions of Ru(III) anticancer drug KP1019 with 8-oxoguanine and 8-oxoadenine Pramod Kumar ShahP. K. Shukla Original Research 16 June 2020 Pages: 2087 - 2092
Structural investigation of group 10 metal complexes with thiosemicarbazone: crystal structure, mass spectrometry, Hirshfeld surface and in vitro antitumor activity Carolane M. AlmeidaJoão G. M. de CarvalhoClaudia C. Gatto Original Research 20 June 2020 Pages: 2093 - 2103