The dubious origin of beryllium toxicity José ElgueroIbon Alkorta Review Open access 07 March 2023 Pages: 391 - 398
Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials Abrar U. HassanAyesha MohyuddinMohsin Javed Original Research 17 June 2022 Pages: 399 - 412
Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR Forough MansouriNahid Sarlak Original Research 22 July 2022 Pages: 413 - 424
Identification of N-(4-acetyl-4,5-dihydro-5-(7,8,9-substituted-tetrazolo[1,5-a]-quinolin-4-yl)-1,3,4-thiadiazol-2-yl) acetamide derivatives as potential caspase-3 inhibitors via detailed computational investigations Syeda Abida EjazAisha A. AlsfoukAmmara Fayyaz Original Research 16 June 2022 Pages: 425 - 438
Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach Shradha LakheraKamal DevlalIsmail Celik Original Research 16 June 2022 Pages: 439 - 454
Structural, spectral characterization, and topological study of (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol Aslı Eşme Original Research 16 July 2022 Pages: 455 - 466
Effects of N-substitution on CO2 trapping by cyclic vinylidenes at DFT levels Shadi SoroudiMohamad Zaman Kassaee Original Research 23 September 2022 Pages: 467 - 476
Quantitative structure–activity relationship modeling of hydroxylated polychlorinated biphenyls as constitutive androstane receptor agonists Lukman Kehinde AkinolaAdamu UzairuStephen Eyije Abechi Original Research 17 June 2022 Pages: 477 - 490
Salts containing different amino acids: four types of salts with the hexafluorosilicate anion Aram M. PetrosyanGerald GiesterGayane S. Tonoyan Original Research 18 June 2022 Pages: 491 - 504
Comparative computational studies for nucleophilic aromatic substitution of dinitro-substituted benzannulated heterocycles with 1H-1,2,3-triazole AmanjotRaj KumarAmandeep Saroa Original Research 20 June 2022 Pages: 505 - 517
Gaining deeper insights into 2,5-disubstituted furan derivatives as potent α-glucosidase inhibitors and discovery of putative targets associated with diabetes diseases using an integrative computational approach Wahyu Eko PrasetyoTriana KusumaningsihFajar Rakhman Wibowo Original Research 24 June 2022 Pages: 519 - 538
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study Ria Sinha RoyAvik GhoshAbhijit K. Das Original Research 27 June 2022 Pages: 539 - 551
Barrier-free molecular reorientations in polyhedral water clusters Sergey V. GudkovskikhMikhail V. Kirov Original Research 27 June 2022 Pages: 553 - 563
The influence of a single water molecule on the reaction of IO + HONO Yunju ZhangMeilian ZhaoShuxin Liu Original Research 29 June 2022 Pages: 565 - 575
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster Rezvan GholamiMohammad Solimannejad Original Research 30 June 2022 Pages: 577 - 584
QSAR, molecular docking and ADMET studies of quinoline, isoquinoline and quinazoline derivatives against Plasmodium falciparum malaria Said El RhaboriAbdellah El AissouqFouad Khalil Original Research 01 July 2022 Pages: 585 - 603
In vitro antioxidant activities and in silico molecular docking studies of N-substituted oxime derivatives Sait SarıNazlıcan KılıçMehmet Yılmaz Original Research 01 July 2022 Pages: 605 - 616
Role of central core and methyl substitutions in XH4-x(CH3)x (X = N, P, As; x = 0–4) superalkalis: an ab initio study Harshita SrivastavaAmbrish Kumar Srivastava Original Research 04 July 2022 Pages: 617 - 623
Host–guest binding selectivity of ethylated pillar[5]arene (EtP5A) towards octane, 1,7-octadiene, and 1,7-octadiyne: a computational investigation Adel KridLotfi BelkhiriAbdou Boucekkine Original Research 12 July 2022 Pages: 625 - 638
Synthesis and DFT analysis of non-covalent interactions in crystal structures of 6-R-2-alkoxy-, 2,3-di-, and 2,2,3-tri-tert-butylpyrrolo[1,2-b][1,2,4]triazines Denis S. KoltunSergey M. Ivanov Original Research 20 July 2022 Pages: 639 - 653
Tuberculosis and HIV responses threatened by nCOVID-19: A situation prompting an in silico investigation of reported MbtA inhibitors for combined inhibition of SARS-CoV-2 and HIV-TB co-infection Gourav RakshitVenkatesan Jayaprakash Original Research 12 July 2022 Pages: 655 - 679
Poly((3,5-dimethylpyrazol-1-yl)methyl)benzene ligands: synthesis, crystal structure and catecholase activities Abdelkhalek ZerroukiBéatrice NicolaïSghir El Kadiri Original Research 08 August 2022 Pages: 681 - 694
Computational study of peptide interaction with mutant γ-crystallin with the aim of preventing dimerization Seyed-Hashem DaryabariHossein AghamollaeiEsmaeil Behmard Original Research 18 July 2022 Pages: 695 - 702
Pharmacokinetics and molecular docking of novel antineoplastic sesquiterpene lactone from Tarchonanthus camphoratus L: an in silico approaches Shaza W. ShantierEsraa M. O. IsmailWadah Osman Original Research 15 August 2022 Pages: 703 - 712
NMR and computational studies of ammonium ion binding to dibenzo-18-crown-6 Brielle ShopeD. Brandon MagersJannette Carey Original Research 20 July 2022 Pages: 713 - 722
Paradigms and paradoxes: systematics in the study of the simplest sulfenic acids and sulfoxides, and a comparison between sulfur–oxygen and nitrogen–oxygen bonds Zoi SaltaNicola TasinatoJoel Fredric Liebman Research 03 February 2023 Pages: 723 - 727
Paradigms and paradoxes: stabilization, destabilization and resonance energy of α-diketones, dienes and derived radical ions Joel Fredric Liebman Research 04 March 2023 Pages: 729 - 732
The Nobel prize in physiology and medicine – 2022 Krisztina Hagymási Review Open access 07 February 2023 Pages: 733 - 736
Stephen F. Mason—structural chemist and historian of science—a centenary remembrance Istvan Hargittai Review Article Open access 03 September 2022 Pages: 741 - 749