Oleg M. Nefedov (1931−2023) and the structure of unstable molecules Istvan Hargittai EDITORIAL 19 September 2023 Pages: 2011 - 2014
Paradoxes and paradigms: are maleimides antiaromatic, aromatic, or neither? Marcin PtaszekJoel Fredric Liebman Research 30 September 2023 Pages: 2015 - 2019
Creating intense and refined NLO responses by utilizing dual donor structural designs in A-π-D-π-D-π-A type organic switches: computed device parameters Abrar U. HassanSajjad H. SumrraMuhammad Imran Research 13 February 2023 Pages: 2021 - 2038
Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics Jagannath ChowdhuryMrinal Kanti GhoshSwarup Chattopadhyay Research 11 February 2023 Pages: 2039 - 2050
Molecular and electronic structures, bonding analysis, and UV–Vis spectra predictions of quinolino[3,2-b]benzodiazepine and quinolino[3,2-b]benzoxazepine metal transition M(L)2Cl2 and M(L)Cl2 complexes Yasmina HafsiSabri MecheriBachir Zouchoune Research 23 February 2023 Pages: 2051 - 2064
Design, synthesis, and in silico-in vitro antimalarial evaluation of 1,2,3-triazole-linked dihydropyrimidinone quinoline hybrids Rasheed A. AdigunFrederick P. MalanNatasha October Research Open access 27 February 2023 Pages: 2065 - 2082
First-principles study of nitrogen-doped porous graphene for Na+, K+, Mg2+, and Ca2+ cations adsorption Maryam Zeraati-Moghani Research 07 March 2023 Pages: 2083 - 2088
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches K. N. MunnyTanvir AhmedSiraj Ud Daula Shamim Research 08 March 2023 Pages: 2089 - 2105
Hydration study of Silymarin and its ethylene glycol derivatives compounds by Monte Carlo simulation method Mohamad MashayekhiSepideh KetabiSeyedehNazanin Sadroleslami Research 08 March 2023 Pages: 2107 - 2118
Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads Siyun YangSupratik Kar Review 08 March 2023 Pages: 2119 - 2137
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation Neenu Krishna P. UJalala V. KMuraleedharan K Research 10 March 2023 Pages: 2139 - 2152
Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study Jian YangXinqing WangYanyan Zhu Research 14 March 2023 Pages: 2153 - 2163
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation Thomas Di PietroLaetitia CesariFabrice Mutelet Research 16 March 2023 Pages: 2165 - 2183
Salts containing different amino acids: four types of salts with the sulfate anion A. M. PetrosyanG. GiesterG. S. Tonoyan Research 16 March 2023 Pages: 2185 - 2200
A DFT study of structural-stability, Mulliken charges, MEP, FMO, and NLO properties of trans alkenyl substituted chalcones conformers: theoretical study Haval A. Hussein Research 21 March 2023 Pages: 2201 - 2223
Monte Carlo optimization based QSAR modeling, molecular docking studies, and ADMET predictions of compounds with antiMES activity Biljana ŽivadinovićJelena StamenovićAleksandar M. Veselinović Research 07 October 2023 Pages: 2225 - 2235
Isomers and neutral precursors of the cyclopentenium ion, cyclo-C5H7+: structural diversity, vibrational spectra, and charge distribution Fabio Pichierri Research 07 October 2023 Pages: 2237 - 2247
Complexes of zinc(II) chloride and acetate with propargylimidazoles: synthesis, structure and non-covalent interactions Irina V. SterkhovaLidiya N. ParshinaValentin A. Semenov Research 26 October 2023 Pages: 2249 - 2262
Quantum-chemical study of organic reactions mechanisms Elena A. ChirkinaValentina A. GrabelnykhIgor B. Rozentsveig Research 13 July 2023 Pages: 2263 - 2272
Synthesis of 3,4-dihydro-1,3,5-triazin-2(1H)-one derivatives by recycling 2H-1,3,5-oxadiazine-2,4(3H)-diimines: their spectral characteristics and molecular structure Ihor O. PokotyloPavlo V. ZadorozhniiAleksandr V. Kharchenko Research 12 May 2023 Pages: 2273 - 2279
Synthesis, X-ray structure, DFT investigation, and molecular docking of 1,3,5-tricyclohexyl-1,3,5-triazinane-2,4,6-trione, a cyclic polyamide with anti HIV-1 (RT), antiplatelet, and anticoagulant activities Rania OmraniNejib JebliAzaîez Ben Akacha Research 29 March 2023 Pages: 2281 - 2295
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin Maryam AmirinasabMaryam Dehestani Research 29 March 2023 Pages: 2297 - 2305
Thermochromic photoluminescence of phosphine-supported dinuclear copper‒halide complexes Huixian MiaoPingping WangDayu Wu Research 10 April 2023 Pages: 2307 - 2314
A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism Shilpa D.Sadasivam K. Research 10 April 2023 Pages: 2315 - 2334
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept Hamed EsfandbodZohreh MirjafaryHamid Saeidian Research 13 April 2023 Pages: 2335 - 2346
Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach Marziyeh Mohammadi Research 17 April 2023 Pages: 2347 - 2364
Paradoxes and paradigms: elements and compounds: similar names, very different energetics. Part 5, selected examples of exotic species and isotopes (H, He, C, F, U) Maja Ponikvar‑SvetKathleen Frances EdwardsJoel Fredric Liebman Review Open access 18 August 2023 Pages: 2365 - 2374
Walter Kohn Centennial—Nobel laureate for density functional theory Istvan Hargittai In Memoriam 07 March 2023 Pages: 2375 - 2377