Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth Ekaterina P. AltovaIstvan Hargittai EDITORIAL 09 July 2021 Pages: 1 - 3
π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study Mahmoud A. A. IbrahimAl-shimaa S. M. RadyNayra A. M. Moussa Original Research 02 August 2021 Pages: 9 - 21
Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study Baharak FarzinHamid SaeidianJavad Mokhtari Aliabad Original Research 09 August 2021 Pages: 23 - 33
Role of pH in the stability of cytosine-cytosine mismatch and canonical AT and GC base pairs mediated with silver ion: a DFT study Surjit BhaiBishwajit Ganguly Original Research 12 August 2021 Pages: 35 - 47
A theoretical study on gas-phase reaction of methylketene with OH: mechanism, kinetics, and insights Yunju ZhangYongguo LiuZhiguo Wang Original Research 16 August 2021 Pages: 49 - 56
Structural and energetic effect of the intramolecular hydrogen bonding in 4,6-dihaloresorcinols: ab initio calculation, vibrational spectroscopy, and molecular docking studies Saheed A. PopoolaAbdulmujeeb T. OnawoleAbdulaziz A. Al-Saadi Original Research 16 August 2021 Pages: 57 - 69
SnO2 nanocluster interaction with noble and environmental gases: a DFT study Mudar Ahmed AbdulsattarRashid Hashim JabbarSuaad Abbas Alkharkhe Original Research 20 August 2021 Pages: 71 - 79
Features of molecular structures of some IPR isomers of C96 fullerene Ayrat R. KhamatgalimovTatiana P. GerasimovaValeri I. Kovalenko Original Research 25 August 2021 Pages: 81 - 89
Protonated MF– (M=Au, Ir, Os, Re, Ta, W) behave as superacids and are building blocks of new class of salt Anoop Kumar PandeyD. V. ShuklaApoorva Dwivedi Original Research 26 August 2021 Pages: 91 - 100
Influence of multiple and cooperative hydrogen bonding on the acidity of polyhydroxylated piperidines: electron density topological analysis Marjan Jebeli Javan Original Research 30 August 2021 Pages: 101 - 111
Equilibrium Molecular Structure of 3,3,6-trimethyl-1,5-diazabicyclo[3.1.0]hexane: the joint analysis of the gas-phase electron diffraction data and quantum chemical simulations Georgiy G. AgeevAnatoliy N. RykovSergei S. Bukalov Original Research 27 August 2021 Pages: 113 - 122
Theoretical study of the catalytic effect of TM-CmHm (TM = Cr, Mn, Sc, Ti, V, and m = 4, 5) on the activation of oxygen at the cathode and methane at the anode in the fuel cell reaction “CH4–O2”: a DFT study Maryam KhalkhaliMehran AghaieHossein Aghaie Original Research 06 September 2021 Pages: 123 - 130
A comparative DFT study of the effect of doping atoms of groups III, IV, and V on the electronic properties of phosphorene Tahereh MahboobiMohammad Reza ZardoostMohammad Reza Toosi Original Research 06 September 2021 Pages: 131 - 145
A robust three-component synthesis of dispiroheterocycles containing aurone scaffold via 1,3-dipolar cycloaddition reaction of azomethine ylides: regioselectivity and mechanistic overview using DFT calculations Zohreh EsmaeeliMohammad Reza KhodabakhshiHamid Saeidian Original Research 06 September 2021 Pages: 147 - 157
Interactions between favipiravir and a BNC cage towards drug delivery applications Azar Asgari PariMohammad Yousefi Original Research 08 September 2021 Pages: 159 - 167
Ideal polymethine state of merocyanines in the crystal Svitlana V. ShishkinaViktoriya V. DyakonenkoAndrii V. Kulinich Original Research 14 September 2021 Pages: 169 - 178
Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis Natarajan Sathiyamoorthy Venkataramanan Original Research 14 September 2021 Pages: 179 - 193
A DFT investigation of the host–guest interactions between boron-based aromatic systems and β-cyclodextrin Seyfeddine RahaliYoughourta BelhocineMahamadou Seydou Original Research 14 September 2021 Pages: 195 - 206
Structural and vibrational study of molecular interaction in a ternary liquid mixture of benzylamine, ethanol and benzene HemaTara BhattKamal Devlal Original Research 22 September 2021 Pages: 207 - 218
Computational study of halogen-halogen interactions in polyhalide ionic liquids Yanmin XuJiaqiang ZhangYunxiang Lu Original Research 22 September 2021 Pages: 219 - 227
Valence tautomerism and recyclisation of type B mesoionic tetrazoles: a computational study Wojciech Piotr OziminskiChristopher Antony Ramsden Original Research Open access 29 September 2021 Pages: 229 - 235
Rod tetrahedral structures based on polytope 240 E. A. Zheligovskaya Original Research 06 October 2021 Pages: 237 - 245
On using DFT to construct an IR spectrum database for PFAS molecules Sonjae WallaceSamuel G. LambrakosLou Massa Original Research 06 October 2021 Pages: 247 - 256
Halogen…π interactions in the complexes of fluorenonophane with haloforms Svitlana V. ShishkinaViktoriya V. DyakonenkoTatiana I. Kirichenko Original Research 19 October 2021 Pages: 257 - 266
Antioxidant activities of Alyssum virgatum plant and its main components Emre KoçAyhan ÜngördüFerda Candan Original Research 27 November 2021 Pages: 267 - 279
A unique venue of discoveries in structural chemistry and structural biology: the 75-year and 60-year jubilees of the MRC Laboratory of Molecular Biology—a personal tribute Istvan HargittaiMagdolna Hargittai BriefCommunication Open access 28 September 2021 Pages: 281 - 289
Jack D. Dunitz (1923–2021): a chemists’ crystallographer Istvan Hargittai BriefCommunication Open access 30 October 2021 Pages: 291 - 297
Kozo Kuchitsu (1927‒2021): a molecular scientist Istvan Hargittai OBITUARY 24 November 2021 Pages: 299 - 302
The 2021 chemistry Nobel laureates and asymmetric organocatalysis Istvan Hargittai BriefCommunication Open access 02 December 2021 Pages: 303 - 305
Kai M. Siegbahn (1918‒2007): a pioneer in high-resolution electron spectroscopy Magdolna Hargittai IN MEMORIAM 12 January 2022 Pages: 307 - 310