Rudolph A. Marcus at 100 – theoretician of electron transfer reactions Istvan Hargittai Editorial 01 August 2023 Pages: 1619 - 1621
Sterically crowded thioamides: deviations from planarity as determined by X-ray structure analyses and quantum chemical calculations Jürgen VossDirk Buddensiek Research Open access 25 May 2023 Pages: 1623 - 1639
The influence of structural isomerism on luminescence properties of [Re(CO)2(dppv)(pbi)] complexes containing cis-1,2-bis(diphenylphosphino)-ethene and 2-(2-pyridyl)benzimidazole ligands Anna KameckaAndrzej KapturkiewiczKinga Suwińska Research Open access 02 May 2023 Pages: 1641 - 1655
Temperature and bulk ice water effect in the methanimine formation mechanism: theoretical study Nadia Djebra-BelmessaoudDjaffar Kheffache Original Research 12 October 2022 Pages: 1657 - 1666
Targeting COVID-19 pandemic: in silico evaluation of 2-hydroxy-1, 2-diphenylethanone N(4)-methyl-N(4)-phenylthiosemicarbazone as a potential inhibitor of SARS-CoV-2 Rajan JeevanaAbu Pilakkaveettil KavithaKuttamath Kunniyur Aravindakshan Original Research 17 October 2022 Pages: 1667 - 1683
Theoretical insights into the roles of intermolecular interactions in BTATz-based solvate cocrystals Defu WangKun WangWeihua Zhu Original Research 28 October 2022 Pages: 1685 - 1697
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water Akinori FukushimaMasaya HiranoRyuichi Sato Original Research 15 November 2022 Pages: 1699 - 1705
Crystal structure and triboluminescence of europium(III) tetrakis-thenoyl trifluoroacetonate with outer-sphere organic cation Boris V. BukvetskiiNatalya V. PetrochenkovaAnatolii G. Mirochnik Research 18 November 2022 Pages: 1707 - 1713
In vitro and in silico investigation of inhibitory activities of 3-arylcoumarins and 3-phenylazo-4-hydroxycoumarin on MAO isoenzymes Basak Yuce-DursunÖzkan DanışAyse Ogan Research 18 November 2022 Pages: 1715 - 1729
Optimization, spectral characterization, QSAR, and molecular docking analyses of newly designed boron compounds Esra ÇetinerKoray SayınYener Ünal Original Research 23 November 2022 Pages: 1731 - 1742
Identification of multi-targeting natural antiviral peptides to impede SARS-CoV-2 infection Satyendra SinghPriya ChauhanVijay Kumar Prajapati Original Research 17 December 2022 Pages: 1743 - 1758
Exploration of the mechanism of the condensation reaction of Al(OH)4− with a D-gluconate using density functional theory Safa GamKhaoula MaghrebiSabri Messaoudi Research 21 December 2022 Pages: 1759 - 1773
Synthesis, antibacterial evaluation, and in silico investigations of novel 3-amino-1,2-dihydroisoquinoline derivatives Wafiya HamriDjamila MaananiHoussem Boulebd Research 22 December 2022 Pages: 1775 - 1785
Theoretical prediction on performance of a novel CL-20/bicyclo-HMX energetic cocrystal by MD method Gui-Yun HangWen-Li YuHui-Ming Shen Research 27 December 2022 Pages: 1787 - 1799
Hydrogen-bonded structure and optical nonlinearities in the proton-transfer complex of 8-hydroxy-5-nitroquinoline with ρ-toluenesulfonic acid Shanmugam SivaramanR. MarkkandanSubbiah Meenakshisundaram Research 12 January 2023 Pages: 1801 - 1815
Picrate salts with bipyridine derivatives: intramolecular and intermolecular aspects Ana L. S. MouraPedro H. MachadoRodrigo S. Corrêa Research 19 January 2023 Pages: 1817 - 1826
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight Omar BritelAsmae FitriMohammed Mcharfi Research 25 January 2023 Pages: 1827 - 1842
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach Naveen DhingraRavindra BhardwajKapish Kapoor Original Research 25 January 2023 Pages: 1843 - 1856
Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT Júlia Vaz SchultzMariana Zancan TonelSolange Binotto Fagan Research 27 January 2023 Pages: 1857 - 1867
Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis Natarajan Sathiyamoorthy VenkataramananAmbigapathy SuvithaYoshiyuki Kawazoe Research 01 February 2023 Pages: 1869 - 1882
Supramolecular structure and isomeric transformations of N-t-butyl-N′-trifluoromethanesulfonacetamidine Bagrat A. ShainyanNina N. ChipaninaMikhail Yu. Moskalik Research 04 February 2023 Pages: 1883 - 1893
Electrochemical performance of sodiated 1,4-benzoquinone conformers Pavithra JayachandranAbiram AngamuthuPraveena Gopalan Research 04 February 2023 Pages: 1895 - 1909
Binding mechanism of selective cathepsin K/S inhibition revealed from molecular simulations Qinyi ZhongJiasi LuanFeng Xu Research 07 February 2023 Pages: 1911 - 1925
Synthesis, NoSpherA2 refinement, and noncovalent bonding of abiraterone bromide monohydrate Alexander A. KorlyukovPetr A. BuikinAnna V. Vologzhanina Research 03 August 2023 Pages: 1927 - 1934
Harnessing data science to improve molecular structure elucidation from tandem mass spectrometry E. HarrisLilian GasserG. Obozinski Research Open access 10 June 2023 Pages: 1935 - 1950
Models for boronic acid receptors II: a computational structural, bonding, and thermochemical investigation of the RB(OH)2∙H2O∙NH3 and RB(−OCH2CH2O−)∙NH3∙H2O potential energy surfaces (R = H, methyl, phenyl, and ortho-methyl-phenyl) George D. MarkhamHossein RostamiCharles W. Bock Research 22 February 2023 Pages: 1951 - 1972
Experimental and computational studies of tautomerism pyridine carbonyl thiosemicarbazide derivatives Paweł KozyraAgnieszka KaczorMonika Pitucha Research Open access 07 March 2023 Pages: 1973 - 1984
Paradoxes and Paradigms: elements and compounds: similar names, very different energetics Maja Ponikvar‑SvetKathleen Frances EdwardsJoel Fredric Liebman Review Open access 18 July 2023 Pages: 1985 - 1993
Paradoxes and paradigms: elements and compounds—similar names, very different energetics Maja Ponikvar-SvetKathleen Frances EdwardsJoel Fredric Liebman Review 03 June 2023 Pages: 1995 - 2004
Remembering Carl Djerassi: a centennial Istvan Hargittai IN MEMORIAM 01 August 2023 Pages: 2005 - 2008
Retraction Note: A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube Semih YaşarAkram HosseinianAjit Kumar Retraction Note 28 December 2022 Pages: 2009 - 2009