Forty years of quasicrystals: a bumpy road to triumph Istvan Hargittai EDITORIAL 05 January 2022 Pages: 311 - 314
Theoretical investigation of adsorption of the gabapentin drug on the heteroborospherene Behrooz KhezriMaryam MaskanatiFatemeh Soltanali Original Research 28 September 2021 Pages: 315 - 322
Adsorption behavior of anti-cancer procarbazine on the surface of on pristine, Al-, Si-, and C-doped B24N24 fullerenes based on the density functional theory Afsaneh Maleki Original Research 06 October 2021 Pages: 323 - 333
Extra hydrogen-bonding and water chain altering water-mediated ground-state multiple proton transfer in 2-aminopyridine: a theoretical study Guotao SunHua Fang Original Research 26 October 2021 Pages: 335 - 349
A simplistic computational procedure for tunneling splittings caused by proton transfer Denis S. Tikhonov Original Research Open access 27 October 2021 Pages: 351 - 362
Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses Mohsen Doust MohammadiHewa Y. Abdullah Original Research 27 October 2021 Pages: 363 - 378
Energy contribution of heterocyclic sulfur and a disulfide bond in solid and gaseous phase Fernando RamosHenoc FloresJ. Manuel Ledo Original Research 29 October 2021 Pages: 379 - 388
A quest for the universal atomic radii Poonam YadavHiteshi TandonTanmoy Chakraborty Original Research 30 October 2021 Pages: 389 - 394
Structures and energetics of darunavir and active site amino acids of native and mutant HIV–1 protease: a computational study Y. Indra NeelaLalitha Guruprasad Original Research 08 November 2021 Pages: 395 - 407
Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study Stelyus L. MkomaYohana MsambwaGeradius Deogratias Original Research 09 November 2021 Pages: 409 - 419
Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials Jin XinghuiLiu LuhaoHu Bingcheng Original Research 15 November 2021 Pages: 421 - 431
Comparison of the performance of different “local reactive descriptors” in 3D-QSAR analysis of enantioselective molecules Dilek Şeyma KızılcanBurçin TürkmenoğluYahya Güzel Original Research 03 December 2021 Pages: 433 - 443
Evaluation of the mechanism, regio-, and diastereoselectivity of aza-Diels–Alder reactions of 2H-azirine under a Lewis acid catalyst Mina HaghdadiKosar NorouziMahshid Hamzehloueian Original Research 07 January 2022 Pages: 445 - 456
Computational investigation of adenosine 5′-(α,β-methylene)-diphosphate (AMPCP) derivatives as ecto-5′-nucleotidase (CD73) inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simulations Jiatong WenHeng ZhangNing Li Original Research 09 January 2022 Pages: 457 - 478
Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field Nina Sadlej-SosnowskaAgnieszka Ocios-BębenekDariusz Boczar Original Research Open access 20 December 2021 Pages: 479 - 490
Molecular insight into the binding mode of thieno[3,2-c]pyrazol-3-ols with Streptococcus pneumoniae MurF enzyme by combined molecular modeling approach Mohammed Afzal AzamAnjali Singh Original Research 22 January 2022 Pages: 491 - 503
Superior performance of the machine-learning GAP force field for fullerene structures Alireza AghajamaliAmir Karton Original Research 22 January 2022 Pages: 505 - 510
Structural and electronic properties of polyyne and cumulene chains with phenylene as central aromatic group: a density functional theory study AbhayRam BalakrishnanSubramaniam Vijayakumar Original Research 22 January 2022 Pages: 511 - 526
Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors M. M. ThwalaA. AfantitisM. Gulumian Original Research Open access 23 December 2021 Pages: 527 - 538
Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne Sagr AlamriAli A. RajhiMohammad Heravi Original Research 23 January 2022 Pages: 539 - 546
Paradigms and paradoxes: fractional electron charge Istvan Hargittai Brief Communication Open access 20 December 2021 Pages: 547 - 549
Paradigms and Paradoxes: Fractional and Other Non-integer Charges in Chemistry—an Understanding of Aromaticity Kathleen Frances EdwardsJoel Fredric Liebman Original Research 17 January 2022 Pages: 551 - 554
Unveiling the synthesis of spirocyclic, tricyclic, and bicyclic triazolooxazines from intramolecular [3 + 2] azide-alkyne cycloadditions with a molecular electron density theory perspective Nivedita AcharjeeHaydar A Mohammad-SalimMrinmoy Chakraborty Original Research 24 January 2022 Pages: 555 - 570
In silico docking and ADME study of deketene curcumin derivatives (DKC) as an aromatase inhibitor or antagonist to the estrogen-alpha positive receptor (Erα+): potent application of breast cancer Vraj ShahJaydip BhaliyaGautam M. Patel Original Research 28 January 2022 Pages: 571 - 600
DFT study on reaction mechanism of di-tert-butylphenol to di-tert-butylhydroxybenzoic acid Neng-Zhi JinQi-Bin ZhangPan-Pan Zhou Original Research 05 January 2022 Pages: 601 - 606
Crystal structures of rare earth cyamelurates obtained under kinetic and thermodynamic controls Albina S. IsbjakowaVladimir V. ChernyshevLeonid A. Aslanov Original Research 12 February 2022 Pages: 607 - 615
The system of self-consistent QSPR-models for refractive index of polymers Andrey A. ToropovAlla P. ToropovaValentin O. Kudyshkin Original Research 07 January 2022 Pages: 617 - 624
Density functional theory (DFT) investigation of the oxidative degradation of NaAsO2 via hydroxyl radical Ashlyn M. KovalHarley McAlexanderManoj K. Shukla Original Research 31 January 2022 Pages: 625 - 630
Nadrian C. Seeman (1945–2021): pioneer of DNA nanotechnology Istvan HargittaiBalazs Hargittai OBITUARY 01 March 2022 Pages: 631 - 633