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Quantum-chemical study on the relative stability of sildenafil tautomers Wojciech Piotr OziminskiIgor Wiśniewski Original Research Open access 12 August 2021 Pages: 1733 - 1743
Metal cyamelurates: structural diversity caused by kinetic and thermodynamic controls Albina S. IsbjakowaVladimir V. ChernyshevLeonid A. Aslanov Original Research 09 August 2021 Pages: 1745 - 1754
The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction Ibon AlkortaJosé Elguero Original Research Open access 31 July 2021 Pages: 1755 - 1761
Isomorphic building blocks for information-bearing duplexes—part 2: pyrimidine base pairs with sugar phosphate backbones Esther ChingbiaknemR. H. Duncan Lyngdoh Original Research 12 February 2021 Pages: 1763 - 1774
Quantum-mechanical assessment of the adsorption of nitric oxide molecules on the magnetic carbon nitride (C36N24)− fullerene Heber Nicolas Vergara-ReyesManuel Acosta-AlejandroErnesto Chigo-Anota Original Research 13 February 2021 Pages: 1775 - 1786
Ab initio Monte Carlo simulations of structure and electronic properties of copper-tin clusters Gyun-Tack Bae Original Research 19 February 2021 Pages: 1787 - 1794
Functionalized oligoynes: comparison of theoretical parameters with experimental single molecule conductance AbhayRam BalakrishnanR. ShankarS. Vijayakumar Original Research 24 February 2021 Pages: 1795 - 1806
Thermodynamic study on antioxidative action of cynandione A: a DFT approach Phan Thi ThuyNinh The Son Original Research 03 March 2021 Pages: 1807 - 1817
An investigation of the regio-, chemo-, and stereoselectivity of cycloaddition reactions of 2-phenylsulfonyl-1,3-butadiene and its 3-phenylsulfanyl derivative: a DFT study Soheyla HeydariMina HaghdadiHassan Ghasemnejad Bosra Original Research 03 March 2021 Pages: 1819 - 1831
Integrating redox-response in crown ethers by disulfide incorporation: a computational approach Elambalassery G. JayasreeChinthu Sukumar Original Research 08 March 2021 Pages: 1833 - 1842
Theoretical investigation of the structural and electronic features of SLC-0111, a novel inhibitor of human carbonic anhydrase IX, and its anion Varun ChahalRita Kakkar Original Research 09 March 2021 Pages: 1843 - 1856
Ab initio-based kinetics of hydrogen atom abstraction from methyl propionate by H and CH3 radicals: a biodiesel model Jamelah S. Al-OtaibiMohamed A. M. MahmoudAhmed M. El-Nahas Original Research 13 March 2021 Pages: 1857 - 1872
Identification of potential inhibitors of Trichomonas vaginalis iron-containing superoxide dismutase by computer-aided drug design approach Sinem KocerOzal Mutlu Original Research 20 March 2021 Pages: 1873 - 1882
Decontamination of chloropicrin (PS) and its analogues using graphene and modified graphene surfaces: a computational study JogenderRita Kakkar Original Research 26 March 2021 Pages: 1883 - 1892
The predictive model for band gap prediction of metal oxide nanoparticles based on quasi-SMILES Shahin AhmadiShokufeh AghabeygiNeda Azimi Original Research 26 March 2021 Pages: 1893 - 1905
Investigation of antioxidant activity of epigallocatechin gallate and epicatechin as compared to resveratrol and ascorbic acid: experimental and theoretical insights Yamina BoulmokhKarima BelguidoumHabiba Amira-Guebailia Original Research 31 March 2021 Pages: 1907 - 1923
Molecular docking and density functional theory studies of potent 1,3-disubstituted-9H-pyrido[3,4-b]indoles antifilarial compounds Jitendra Kumar YadavPriyanka YadavAlka Agarwal Original Research 31 March 2021 Pages: 1925 - 1947
Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study Mahmood Reza DehghanSara AhmadiZahrabatoul Mosapour Kotena Original Research 05 April 2021 Pages: 1949 - 1960
RETRACTED ARTICLE: A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube Semih YaşarAkram HosseinianAjit Kumar Original Research 07 April 2021 Pages: 1961 - 1971
Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations Elly Tan Li FeiJoydeep BiswasDhruva Kumar Original Research 12 April 2021 Pages: 1973 - 1984
The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-2 Joyanta Kumar SahaMd. Jahir Raihan Original Research 12 April 2021 Pages: 1985 - 1992
Improving computational modeling coupled with ion mobility-mass spectrometry data for efficient drug metabolite structural determination Dmytro A. IvashchenkoNuno M.F.S.A. CerqueiraAlexandre L. Magalhães Original Research 13 April 2021 Pages: 1993 - 2005
Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration Oval YadavMursaleem AnsariAzaj Ansari Original Research 13 April 2021 Pages: 2007 - 2018
New D2R partial agonist candidates: an in silico approach from statistical models, molecular docking, and ADME/Tox properties Aldineia P. da SilvaLaise P. A. ChiariAlbérico B. F. da Silva Original Research 14 April 2021 Pages: 2019 - 2033
Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening Pagadala RevathiSivan Sree KanthPotlapally Sarita Rajender Original Research 17 April 2021 Pages: 2035 - 2050
DFT study of the radical scavenging activity of isoxanthohumol, humulones (α-acids), and iso-α-acids from beer Ilija CvijetićMiljan BigovićDušanka Milojković-Opsenica Original Research 21 April 2021 Pages: 2051 - 2059
Comparisons of NH…O and OH…O hydrogen bonds in various ethanolammonium–based protic ionic liquids Irina V. FedorovaLyubov P. Safonova Original Research 13 May 2021 Pages: 2061 - 2073
The influence of exocyclic lone pairs on the bonding and geometry of type A mesoionic rings Christopher Antony RamsdenWojciech Piotr Oziminski Original Research Open access 09 July 2021 Pages: 2075 - 2081
Bruce Merrifield centennial: pioneer of chemical synthesis on solid matrix Istvan Hargittai BriefCommunication Open access 27 August 2021 Pages: 2083 - 2086