Requiem for gas-phase electron diffraction István HargittaiMagdolna Hargittai Editorial 11 April 2023 Pages: 1225 - 1230
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM) Ikram Nour el Hoda GuermiAmar Saal Research 08 November 2022 Pages: 1231 - 1240
The effect of alkali metals, carbocations, and metallocenes substitutes on two ν-carrabiose disaccharide derivatives: a density functional study Okkacha HamhamiIlham Naoual Taleb-MokhtariMajda Sekkal-Rahal Research 21 December 2022 Pages: 1241 - 1264
Fluorescence quenching, DFT, NBO, and TD-DFT calculations on 1, 4-bis [2-benzothiazolyl vinyl] benzene (BVB) and meso-tetrakis (4-sulfonatophenyl) porphyrin (TPPS) in the presence of silver nanoparticles Ahmed A. AboAlhasanSamy A. El-DalyMahmoud A. S. Sakr Research Open access 27 October 2022 Pages: 1265 - 1277
1,10-Phenanthroline-5,6-dione-bridged FeCo complexes: a DFT investigation of the electronic lability Andrey G. StarikovAlyona A. StarikovaAlexander V. Soldatov Original Research 13 October 2022 Pages: 1279 - 1288
Insight into designing of 2-pyridone derivatives for COVID-19 drug discovery - A computational study Joseph George SamuelBeutline MalgijaRajadurai Vijay Solomon Original Research 26 October 2022 Pages: 1289 - 1308
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations Meet ParmarRitik ThumarDhaval Patel Original Research 23 November 2022 Pages: 1309 - 1326
Pleotropic potential of quorum sensing mediated N-acyl homoserine lactones (AHLs) at the LasR and RhlR receptors of Pseudomonas aeruginosa Devasahayam Arokia Balaya RexKanekar SaptamiPunchappady Devasya Rekha Research 26 December 2022 Pages: 1327 - 1339
Mechanistic investigation of the deamination reaction of 6-thioguanine: a theoretical study Lidan WuHuilin TaoLinfeng Xiong Research 29 December 2022 Pages: 1341 - 1353
The theoretical study of the oxidation reaction of hydroxyl radical for the removal of volatile organic aliphatic and aromatic aldehydes from the atmosphere Adebayo A. AdeniyiJoy N. AdeniyiEmmanuel G. Olumayede Research 04 January 2023 Pages: 1355 - 1368
A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters Faisal Al-OdailJaved Mazher Original Research 05 November 2022 Pages: 1369 - 1383
Investigation of superacidic behavior of hydrogenated FemFn (m = 1/2, n = 1–6/11) complexes and their abilities to form supersalts Anoop Kumar PandeyApoorva DwivediVijay Singh Research 07 December 2022 Pages: 1385 - 1393
Structures, electronic and magnetic properties of transition metal inserted W6O18 clusters Zhen ZhaoZi-hao WuZhi Li Research 10 December 2022 Pages: 1395 - 1403
Synthesis, physicochemical, quantitative analysis and crystal structures of two mononuclear diperchlorate cobalt(II) complexes of 1,10-phenanthroline: antimicrobial, cytotoxicity and DNA/BSA interaction studies Taruna J. PadariyaUrmila H. PatelBhupesh S. Bhatt Original Research 17 December 2022 Pages: 1405 - 1425
Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight César Gabriel Vera-de la GarzaRodrigo J. MartinezFernando Belmont-Bernal Original Research 17 October 2022 Pages: 1427 - 1438
Adsorption behavior of hydrogen selenide gas on the surfaces of pristine and Ni-doped X12Y12 (X=Al, B and Y=N, P) nano-cages: a first-principles study Antu DasPalash DhaliMd. Mehade Hasan Research 10 December 2022 Pages: 1439 - 1456
In pursuit of novel pyriporphyrin—a porphyrin ring expansion congener containing a built-in pyridine moiety by CH radical: a DFT investigation Shipra PanditManas Ranjan Dash Research 20 December 2022 Pages: 1457 - 1468
Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials Qudsia Sehar HameedKhadijah Mohammedsaleh KatubiM. S. Al-Buriahi Research 26 December 2022 Pages: 1469 - 1488
The study of stereoselectivity and mesomeric effect of N-nitrosamines via 1H NMR spectroscopy Nahid YaghmaeiyanMahdi MirzaeiAbdolhamid Bamoniri Research 19 January 2023 Pages: 1489 - 1496
Investigating the effect of structural antisite defects on the adsorption and detection of ozone gas by AlP nanotubes Mustafa M. KadhimAhmed Mahdi RheimaZuhair I. Al Mashhadani Research 01 December 2022 Pages: 1497 - 1505
Shape-shifters among water clusters Sergey V. GudkovskikhMikhail V. Kirov Research 19 December 2022 Pages: 1507 - 1515
Prediction of n-octanol–water partition coefficient of platinum (IV) complexes using correlation weights of fragments of local symmetry Andrey A. ToropovAlla P. ToropovaP. Ganga Raju Achary Research 26 June 2023 Pages: 1517 - 1526
QSAR, molecular docking, and molecular dynamics simulation–based design of novel anti-cancer drugs targeting thioredoxin reductase enzyme Mohammed Er-rajyMohamed El FadiliMenana Elhallaoui Research 20 January 2023 Pages: 1527 - 1543
In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins Tatyana M. BurkhanovaAlena I. KrysantievaDamir A. Safin Original Research 27 October 2022 Pages: 1545 - 1556
Crystal and electronic structure of thiazolium pentaiodide: an experimental and theoretical study of covalent and non-covalent bonds Tatiana A. ShestimerovaIvan A. AndreevAndrei V. Shevelkov Research 06 March 2023 Pages: 1557 - 1564
Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight Manjeet KumarManoj Kumar GuptaAzaj Ansari Research 13 February 2023 Pages: 1565 - 1575
An efficient approach to 3,4-fused δ-lactone-γ-lactams bicyclic moieties as anti-Alzheimer agents Sonia TaktoukRania OmraniAhmed Ridha El Ouederni Research 17 December 2022 Pages: 1577 - 1589
Borane derivatives of five-membered N-heterocyclic rings as frustrated Lewis pairs: activation of CO2 Maxime FerrerIbon AlkortaJosé Elguero Research Open access 06 May 2023 Pages: 1591 - 1601
Paradoxes and paradigms: elements and compounds – similar names, very different energetics Maja Ponikvar‑SvetKathleen Frances EdwardsJoel Fredric Liebman Review Open access 20 June 2023 Pages: 1603 - 1611
Arvid Carlsson centenary—discoverer of chemical transmissions in the brain István Hargittai IN MEMORIAM 13 March 2023 Pages: 1613 - 1617