Our science and the Covid-19 pandemic—Katalin Karikó’s research idea and her perseverance Istvan HargittaiMagdolna Hargittai EDITORIAL 25 May 2021 Pages: 1353 - 1356
Density functional theory investigation on the degradation mechanisms of 3-nitro-1,2,4-triazol-5-one (NTO) in water Jing WangManoj K. Shukla Original Research 25 May 2021 Pages: 1357 - 1363
Simplex representation of molecular structure as universal QSAR/QSPR tool Victor Kuz’minAnatoly ArtemenkoEugene N. Muratov Review Article 22 June 2021 Pages: 1365 - 1392
Applications of Hückel-Su-Schrieffer-Heeger method Jan H. KwapiszLeszek Z. Stolarczyk Original Research Open access 11 May 2021 Pages: 1393 - 1406
Fighting cancer with translation inhibitors: a quantum mechanics view on the complex between the antitumor marine alkaloid agelastatin A and the yeast 80S ribosome Francesco Pietra Original Research 07 January 2021 Pages: 1407 - 1414
Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study H. R. Abd El-MageedDoaa A. AbdelrheemHussein S. Mohamed Original Research 08 January 2021 Pages: 1415 - 1430
Metal-catalyzed aziridination of alkenes by organic azides: a mechanistic DFT investigation Shougaijam Premila DeviR. H. Duncan Lyngdoh Original Research 08 January 2021 Pages: 1431 - 1449
Theoretical insight on antioxidant potency of kanzakiflavone-2 and its derivatives K. AnbazhakanR. PraveenaK. Sadasivam Original Research 12 January 2021 Pages: 1451 - 1458
A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol Zahra FakhriShahram RanjbarAzim Soltanabadi Original Research 14 January 2021 Pages: 1459 - 1472
Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination MonikaOval YadavAzaj Ansari Original Research 15 January 2021 Pages: 1473 - 1488
H2 storage and equilibrium isotope effect for Be, Li, and Ti-doped closoborate complexes Ravinder KondaMohammad SolimannejadAjay Chaudhari Original Research 15 January 2021 Pages: 1489 - 1504
Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis Shah ImtiazSyqa BanooSyed Mashhood Ali Original Research 16 January 2021 Pages: 1505 - 1516
Methane adsorption properties of N-doped graphdiyne: a first-principles study Wenhui XuYuhong ChenCairong Zhang Original Research 16 January 2021 Pages: 1517 - 1527
A comparative study of interplay effects between the cation-π and intramolecular hydrogen bond interactions in the various complexes of methyl salicylate with Mn+, Fe2+, Co+, Ni2+, Cu+, and Zn2+ cations Mahsa PirgheibiMarziyeh MohammadiAzadeh Khanmohammadi Original Research 18 January 2021 Pages: 1529 - 1539
DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters MandeepArcha GulatiRita Kakkar Original Research 19 January 2021 Pages: 1541 - 1551
Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines Sergey M. IvanovDenis S. Koltun Original Research 29 March 2021 Pages: 1553 - 1562
Mechanism investigation on the reaction of methylmethoxy radical with nitrogen monoxide Yulei GuanXia WangJirong Song Original Research 20 January 2021 Pages: 1563 - 1570
A combined structure-based pharmacophore modeling and 3D-QSAR study on a series of N-heterocyclic scaffolds to screen novel antagonists as human DHFR inhibitors Safoura HaririBehnam RastiJahan B. Ghasemi Original Research 22 January 2021 Pages: 1571 - 1588
Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations Valdyster Shirley Santos DuarteAldimar Machado RodriguesGlaura Caroena Azevedo de Oliveira Original Research 22 January 2021 Pages: 1589 - 1595
Synthesis, characterization, and anti-cancer activity of chalcone derivatives as-potent anaplastic lymphoma kinase inhibitors Sivalingam LakshmananDharman GovindarajS. Arul Antony Original Research 22 January 2021 Pages: 1597 - 1609
Michael addition of ethyl anthranilate and phenyl monothioanthranilate to acetylenic esters: experimental and theoretical results Pratibha SharmaRaakhi GuptaRaj K. Bansal Original Research 29 January 2021 Pages: 1611 - 1618
1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening Menghui XiaoXinghui JinBingcheng Hu Original Research 30 January 2021 Pages: 1619 - 1628
Topological characteristics of iterated line graphs in the QSAR problem: a multigraph in the description of properties of unsaturated hydrocarbons Anton B. ZakharovDmytro K. TsarenkoVladimir V. Ivanov Original Research 09 February 2021 Pages: 1629 - 1639
Prediction of CO2 and H2 solubility, diffusion, and permeability in MFI zeolite by molecular dynamics simulation Ardeshir HassanzadehFatemeh Sabzi Original Research 09 February 2021 Pages: 1641 - 1650
Theoretical investigations on the density, detonation performance and stability of fluorinated hexanitroadamantanes Yimin XuGuixiang WangXuedong Gong Original Research 09 February 2021 Pages: 1651 - 1657
Theoretical investigation on the biological activities of ginger and some of its combinations: an overview of the antioxidant activity Bachir Zouchoune Original Research 12 February 2021 Pages: 1659 - 1672
A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6) Rakesh K. SahooShakti S. RaySridhar Sahu Original Research 26 March 2021 Pages: 1673 - 1683
Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study Yu WeiPeng Liu Original Research 20 February 2021 Pages: 1685 - 1692
The B-factor index for the binding site (BFIbs) to prioritize crystal protein structures for docking Liliana HalipSorin AvramCristian Neanu Original Research 23 February 2021 Pages: 1693 - 1699
Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis Rituparna HazarikaBulumoni Kalita Original Research 08 March 2021 Pages: 1701 - 1715
Correction to: Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis Rituparna HazarikaBulumoni Kalita Correction 28 April 2021 Pages: 1717 - 1717