150 years of stereochemistry—selected examples Balazs HargittaiIstvan Hargittai Editorial 22 February 2024 Pages: 383 - 392
Theoretical study of the formation of pyrazole and indazole carbamic acids Maxime FerrerIbon AlkortaJose Elguero Research Open access 14 February 2024 Pages: 393 - 405
Thermochemistry of monocharged cation substitutions in ionic solids Leslie GlasserJoel F. Liebman Research Open access 08 January 2024 Pages: 407 - 412
Quantum chemical study on inclusion of linalool into cucurbiturils Kye-Ryong SinChol-Jin KimMyong-Bok Kim Research 03 June 2023 Pages: 413 - 420
An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking Mouna HarzallahMouna MedimaghBrahim Ayed Research 03 June 2023 Pages: 421 - 436
Hydrogen storage and sensing ability of group 8B transition metal-doped B12N12 nanocages: a DFT investigation Wandee RakraiChanukorn TabtimsaiBanchob Wanno Research 05 June 2023 Pages: 437 - 453
Unveiling [3 + 2] cycloaddition reactions of pyridinium bis(methoxycarbonyl)methylides and pyridinium dicyanomethylides with cyclooctyne for indolizine synthesis from the molecular electron density theory perspective Asmita MondalNivedita AcharjeeDebnath Palit Research 06 June 2023 Pages: 455 - 469
A DFT insight into structure, NBO, NCI, QTAIM, vibrational, and NLO properties of cationic amino acid ionic liquid [Pro-H]+BF4− Harjinder Singh Research 08 June 2023 Pages: 471 - 483
Tetrel-bond interactions involving boron-substituted carbenes Yishan ChenLifeng YaoFan Wang Research 23 June 2023 Pages: 485 - 496
A DFT study on the Sc(OTf)3 catalyzed hetero Diels–Alder reaction of N-tosylhydrazones and ortho-quinone methides: energetic aspects, selectivities, and molecular mechanism Mousa SoleymaniMahdieh Goudarzi Research 06 July 2023 Pages: 497 - 509
Study the structures and electronic properties of CsSin− (n = 5–16) clusters by ab initio global search Kai WangShuai XuYapeng Zhao Research 06 July 2023 Pages: 511 - 517
Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: a QM/QM investigation Mohamed M. AboelngaJames W. Gauld OriginalPaper 18 July 2023 Pages: 519 - 530
Benzyl chloride and benzyl bromide adsorption studies on tetragonal silicane sheets—a DFT outlook M. S. JyothiV. NagarajanR. Chandiramouli Research 19 July 2023 Pages: 531 - 540
Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective Haydar A. Mohammad-SalimJesus Vicente de Julián-Ortiz Research 26 July 2023 Pages: 541 - 551
Characterization and properties of a new insensitive explosive co-crystal composed of trinitrotoluene and pyrene Nilgün ŞenNazife AslanIrem Teciman Research Open access 29 July 2023 Pages: 553 - 567
Computational analyses of cooperativity between pnicogen and halogen bonds in H2FP:pyrimidine: ClF complex Sotoodeh BagheriMona VasfiHamid Reza Masoodi Research 05 August 2023 Pages: 569 - 582
Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory Yuxuan ZhangBin Chen Research 08 August 2023 Pages: 583 - 594
DFT studies on the interactions of various types of amino acids with a monolayer arsenene Lixin YeWeihua Zhu Research 11 August 2023 Pages: 595 - 604
The intelligence way of economical synthesis strategies of an N-alkylcarbazole Mohamed JabhaMohammed El MeskyAhmad Oubair Research 15 August 2023 Pages: 605 - 614
Theoretical implications on the [3 + 2] cycloaddition reactions of dibromoformaldoxime and (Z)-, (E)-3-(4-chlorobenzylidene)-1-methylindolin-2-one in terms of FMO, MEDT, and distortion-interaction theories Omid AmiriHormoz KhosraviAyoob Bazgir Research 16 August 2023 Pages: 615 - 626
Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol K. LoganathanA. AnandanPerumal Venkatesan Research 19 August 2023 Pages: 627 - 640
Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials Muhammad NoumanAreeba AsifNorah A. M. Alsaif Research 23 August 2023 Pages: 641 - 658
119Sn NMR characterization, X-ray structural studies, and Hirshfeld surface analysis of organotin(IV) macroheterocycles synthesized by a Barbier approach via ultrasound activation J. Viridiana García-GonzálezJosé G. Alvarado-RodríguezDiego Martínez-Otero Research 28 August 2023 Pages: 659 - 667
Theoretical study on the bonding and extraction properties of actinide (III) ions by 3,3′-sulfonyldithiophene, an O-donor ligand based on tetrahedral bonding S center Shan Qin BaiYu Ting LiangAn Yong Li Research 30 August 2023 Pages: 669 - 679
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application Parimala devi DuraisamyPrince Makarios Paul SAbiram Angamuthu Research 11 September 2023 Pages: 681 - 690
The breakthrough in vaccination: Nobel Prize in Physiology or Medicine 2023 Krisztina Hagymási ReviewPaper Open access 05 February 2024 Pages: 695 - 699
Arno Penzias—Nobel laureate—Co-discoverer of the cosmic microwave background radiation and researcher of the chemistry of the sky Istvan Hargittai OBITUARY 07 February 2024 Pages: 701 - 706
