Timescales—the 2023 Physics Nobel Prize through the eyes of a chemist Istvan Hargittai EDITORIAL 14 November 2023 Pages: 1 - 5
Synthesis, X-ray, DFT, Hirshfeld surface analysis, molecular docking, urease inhibition, antioxidant, cytotoxicity, DNA protection, and DNA binding properties of 5-(tert-butyl)-N-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-amine Anees BabarAamer SaeedHesham R El-Seedi Research 19 April 2023 Pages: 7 - 23
2D silicene nanosheets for the detection of DNA nucleobases for genetic biomarker: a DFT study Surjit BhaiBishwajit Ganguly Research 20 April 2023 Pages: 25 - 37
(C2N2H10)[Co(HPHO3)2Cl2]: the first phosphite analog of layered hydrogen selenites Dmitri O. CharkinAlexander M. BanaruSergey M. Aksenov Research 18 November 2023 Pages: 39 - 46
Novel pull–push solar switches with a D-π-D-π-A framework of the thiophene core: computed absorbance/fluorescence ability with device parameters Abrar U. HassanSajjad H. SumrraAbrar Mohyuddin Research 26 April 2023 Pages: 47 - 64
A theoretical study of the reactivity of 5-fluorouracil toward superoxide radical anion and hydroperoxyl radical Tatsushi Nakayama Research 23 October 2023 Pages: 65 - 73
Synthesis, crystal structure, and biological activity of menthol-based chiral quaternary phosphonium salts (CQPSs) Daria M. ArkhipovaAida I. SamigullinaVadim V. Ermolaev Research 08 December 2023 Pages: 75 - 88
Electronically tuned molecular torsion balances via remote substituents: a stabilizing factor for S \(\cdots\) O chalcogen bond Geradius Deogratias Research 16 August 2023 Pages: 89 - 95
Synthesis and hydrolytic decomposition of 2-hetaryl[1,2,4]triazolo[1,5-c]quinazolines: DFT study Olena O. PylypenkoLiudmyla K. SviatenkoSergiy I. Okovytyy Research 08 November 2023 Pages: 97 - 104
A computational assessment of the interaction of 5Fluorouracil (5FU) drug connected to B12P12 and ScB11P12 nanocages with adenine nucleobase: DFT, AIM, TD-DFT study M. Rezaei-SametiA. Rezaei Research 05 May 2023 Pages: 105 - 118
Electronic effects of substituents on the reactivity of silenes: a computational analysis Amrutha KizhuvedathJose John MallikasseriJomon Mathew Research 27 April 2023 Pages: 119 - 133
Discovery of novel indoleamine 2,3-dioxygenase-1 (IDO-1) inhibitors: pharmacophore-based 3D-QSAR, Gaussian field-based 3D-QSAR, docking, and binding free energy studies Kamal TabtiAbdelouahid SbaiMohammed Bouachrine Research 03 August 2023 Pages: 135 - 160
Theoretical investigation of new series diphenylsulfone derivatives suitable candidates for organic light-emitting diodes (OLEDS) applications Faeq A. AL-TemimeiBahjat S. Hameed Research 04 July 2023 Pages: 161 - 179
Density functional theory study of the interaction between the surface of graphene and M-phthalocyanines (M = Fe, Cu or Mn) Stefanie Camile SchwarzMariana Zancan TonelSolange Binotto Fagan Research 12 July 2023 Pages: 181 - 190
New Biginelli derivatives with trifluoro extension as inhibitors of epidermal growth factor receptor tyrosine kinase: molecular docking study in comparison with monastrol Sachin S. WazalwarFranc Perdih Research 28 April 2023 Pages: 191 - 208
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective Barsali BanerjeeNivedita AcharjeeDebnath Palit Research 28 April 2023 Pages: 209 - 221
Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction Hamza AllalHacene NemdiliBachir Zouchoune Research 29 April 2023 Pages: 223 - 239
Adsorption mechanism of hydrazine and methane on Li3B12 cluster: DFT investigations Yafei ZhangWei Yang Research 06 May 2023 Pages: 241 - 252
The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations Balachandar WaddarSaidi Reddy ParneMahadevappa Y. Kariduraganavar Research 10 May 2023 Pages: 253 - 264
A comparative DFT study on antioxidative activity of 3- and 4-phenylcoumarins: an aspect of structure, electronics, mechanism, kinetics, and metal chelate relations Phan Thi ThuyDau Xuan DucNinh The Son Research 10 May 2023 Pages: 265 - 275
A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations Roqaya AlbarakatiOhoud Al-QurashiNuha Wazzan Research 11 May 2023 Pages: 277 - 295
Impact of gases on the planarity of alkyl-substituted α-oligofuran: DFT study Joyanta K. SahaJahir RaihanJoonkyung Jang Research 15 May 2023 Pages: 297 - 304
Synthesis, single crystal X-ray structure determination, Hirshfeld surface analysis, crystal voids studies, and density functional theory calculations of N-carbamothioylbenzamide and 1,3,5-triazinane-2,4,6-trithione co-crystal Hamid AzizAamer SaeedErum Jabeen Research 19 May 2023 Pages: 305 - 319
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent Pierre-Alann CabléYann Le BrechFabrice Mutelet Research 26 May 2023 Pages: 321 - 339
Study insights into the different cyclization mechanisms of ethyl cyanoacetate with salicylaldehyde and efficient synthesis of coumarin-3-carboxylate ester Si-Han WeiYu LuoMo-Han Yu Research 29 May 2023 Pages: 341 - 348
Molecular modeling and investigation of optoelectronic behaviour of metal substituted triamantane Santosh Kumar YadavAjeet Singh Research 29 May 2023 Pages: 349 - 360
Adsorption behavior of carvedilol drug on delivery systems of pure aluminum nitrite nanotube and its Ni-doping and decorated from the theoretical perspective Dhamia Hussein HassanAhmed Mahdi RheimaSafa K. Hachim Research 30 May 2023 Pages: 361 - 369
Comparative study of electron transfer dynamics in Re(I)-polypyridyl Cd-chalcogenide nanocomposites for high-performance dye-sensitized solar cells Subhankar ChoudhuryAbdul Ashik KhanNarendra Nath Ghosh Research 03 June 2023 Pages: 371 - 381