Theoretical study on the conformation and aromaticity of [13] to [33] double-stranded cyclophanes encompassing three benzene subunits Mahsa AfshariHossein Fallah-Bagher-ShaidaeiMohammad Nikpassand Research 30 May 2024
Electronic structures of two-dimensional π-conjugated boroxine covalent organic frameworks Qi QiLi JunfengSun Yueming Research 28 May 2024
Nickel(II) complexes with a tetraazamacrocyclic diene ligand and its isomeric 'ane' forms: Synthesis, characterization, and antibacterial activities Adrity BaidyaPradip PaulTapashi Ghosh Roy Research 27 May 2024
Crystallization of chiral thiourea derivatives of 1-phenylethylamine: transfer of stable motifs from racemic to homochiral environment Lyubov V. FrantsuzovaDaria P. GerasimovaOlga A. Lodochnikova Research 25 May 2024
Enhancement of nonlinear optical response of 26Adamanzane by doping with alkali metals exohedrally and alkaline earth metals endohedrally: a DFT study Rimsha AkbarAreeba AsifMuhammad Nouman Research 23 May 2024
Theoretical study on the structure and properties of energetic salts with catenated N11 cation Wei-Wei PuArunkumar AmmasiXue-Hai Ju Research 20 May 2024
Reactions of chlorophyll with hydroxyl radicals via RAF, HAT and SET mechanisms: A theoretical study Swarnadeep BiswasPradeep Kumar Shukla Research 16 May 2024
Radical scavenging mechanism of aryl carbamate: a computational case study using 3-morpholinopropyl phenyl carbamate Chhinderpal KaurDebasish Manda Research 10 May 2024
Combined computational and experimental studies of tripropylammonium 2-sulfobenzoate protic ionic liquid Irina V. FedorovaLiudmila E. ShmuklerLyubov P. Safonova Research 08 May 2024
Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations Pabitra Narayan SamantaDevashis MajumdarJerzy Leszczynski Research 30 April 2024
Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO):acridine Nilgün ŞenJean-François PonsAkachai Khumsri Research 30 April 2024
Structural, electrical, optical, and DFT studies of phenothiazine-based D–π–A frameworks for dye-sensitized solar cell applications K. S. DhivyaC. SenthilkumarP. Srinivasan Research 30 April 2024
The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation Jagannath ChowdhuryPurnananda GaruSwarup Chattopadhyay Research 20 April 2024
Germylene energetics: spectroscopic constants and bond dissociation energies of GeX, GeX−, GeX+, GeX2, GeX2− and GeX2+ (X = F, Cl, Br and I) Sudeshna GhoshTapas Kumar Ghosh Research 20 April 2024
Molecular dynamics studies on interfacial interactions between imidazolium-based ionic liquids and carbon nanotubes Rima BiswasPrateek BanerjeeKavathekar Soham Sudesh Research 13 April 2024
Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes Swah Mohd. Nashre-ul-IslamKamala Kanta BorahDiego M. Gil Research 13 April 2024
Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids: a DFT study Maria LiaqatJunaid YaqoobSaad M. Alshehri Research 13 April 2024
Crystal structure of (Z)-10-(bromoiodomethylene)phenanthren-9(10H)-one: halogen bond and mechanism implication Pakorn BovonsombatMiriam RossiJing Ting We Research 11 April 2024
Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the Cu(II) complex with 3-nitro-4-aminobenzoic acid F. S. NarmanovaKh. Kh. TuraevJ. M. Ashurov Research 09 April 2024
Electronic structure and magnetism manipulation of non-metal-doped monolayer chromium disulfide under strain Huaidong LiuLu YangXingbin Wei Research 06 April 2024
The base flipping of A-DNA—a molecular dynamic simulation study Shudong WangXuan ZhengJingjie Wu Research 01 April 2024
Substituted carboxylate and dipyridyl assisted Cd(II) coordination network: structural elucidation, photoluminescence, TGA, and DFT interpretation Kuheli DasChiara MasseraAmitabha Datta Research 28 March 2024
Crystal structure, third-order nonlinear optical property relationship, density functional theory, and in silico bio activity of organic non-centrosymmetric crystal (E)-1-(thiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one D. SateeshaSampath ChinnamS. Raghavendra Research 28 March 2024
Determination of dissociation constants of cephalosporin antibiotics by cellmetry method Malek SadatsharifiMihály Purgel Research Open access 27 March 2024 Pages: 961 - 966
Degradation kinetics and prediction of primary intermediates of cephalexin in aqueous media Seyda AydogduArzu Hatipoglu Research 27 March 2024
The quadruple bond – 60 years – a tribute to F. Albert Cotton and other pioneers Istvan Hargittai IN MEMORIAM 25 March 2024 Pages: 1031 - 1034
The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph F. S. NarmanovaKh. Kh. TuraevJ. M. Ashurov Research 25 March 2024 Pages: 953 - 960
A brief note on Structural Chemistry in its 35th year of publication Istvan Hargittai EDITORIAL 22 March 2024 Pages: 707 - 708
What is Life? – 80 years: from Erwin Schrödinger to Paul Nurse Istvan Hargittai EDITORIAL 22 March 2024
Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study Thainnar Sales de OliveiraAngsula GhoshPuspitapallab Chaudhuri Research 14 March 2024
Remembering Benoit Mandelbrot on his centennial – His fractal geometry changed our view of nature Istvan Hargittai IN MEMORIAM 09 March 2024
A highly porous phosphonocarboxylate metal–organic framework for hydrogen storage Lan LiSa-Sa XiaZhi Chen Research 07 March 2024
Elucidation of the enantiomer migration order of atenolol by theoretical calculations Pollyanna P. MaiaLuciana GuimarãesClebio S. Nascimento Jr. Brief Report 07 March 2024
DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde Vahideh Hadigheh RezvanYavar Aminivand Research 04 March 2024
Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters Zhimei TianQianqian LiuJunxian Zhao Research 02 March 2024
Computational insight into the Fe(II) chelation of Hibiscetin for the enhanced antioxidant activity C. RagiK. Muraleedharan Research 02 March 2024
Exploring two distinct crystallization pathways of pyridinoyl-hydrazone derivatives of isosteviol: true and pseudosymmetric homochiral motifs Daria P. GerasimovaRobert R. FayzullinOlga A. Lodochnikova Research 29 February 2024 Pages: 1003 - 1019
Structural studies of mononuclear yttrium and lutetium complexes bearing anthracenide and polyphenyl-substituted cyclopentadienyl ligands Daniil A. BardonovDarina I. NasyrovaMikhail E. Minyaev Research 28 February 2024 Pages: 739 - 752
A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation Faiza ChekkalNoura NailiNawel Redjem Research 27 February 2024
Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide Tatiana N. BorodinaVladimir I. SmirnovAndrey V. Ivanov Research 26 February 2024
Thermochemistry of monocharged anion substitutions in ionic solids Leslie Glasser Research Open access 23 February 2024 Pages: 753 - 758
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi Istvan Hargittai EDITORIAL 23 February 2024
150 years of stereochemistry—selected examples Balazs HargittaiIstvan Hargittai Editorial 22 February 2024 Pages: 383 - 392
Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic carbenes: electronic, structural, and in silico anticancer potential investigations Sadaf MutahirMuhammad Asim KhanMuhammad Atif Tariq Research 22 February 2024
