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
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
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
A brief note on Structural Chemistry in its 35th year of publication Istvan Hargittai EDITORIAL 22 March 2024
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
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
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
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi Istvan Hargittai EDITORIAL 23 February 2024
Thermochemistry of monocharged anion substitutions in ionic solids Leslie Glasser Research Open access 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
Study of the structure of 1,3-disubstituted thiacalix[4]arenes with phthalimide and imine groups using vibrational and NMR spectroscopy Victor L. FurerAlexandr E. VandyukovIgor S. Antipin Research 20 February 2024
Harnessing of non-covalent interaction in novel [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis, characterization, single crystal structural, DFT, and Hirshfeld surface analysis Priti BansalAnju SainiValeria Ferretti Research 20 February 2024
Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal Abrar U. HassanSajjad H. SumrraSaad M. Alshehri Research 17 February 2024
From single Cu atoms to sub-nanometric copper clusters deposited on TiO2: a DFT study Dorota Rutkowska-ZbikAgnieszka Drzewiecka-MatuszekRenata Tokarz-Sobieraj Research 16 February 2024
Ultrasound irradiation synthesis of novel copper(II) complex with the 2-thiophenimidazoline ligand: SC-XRD, HSA, and DFT study Hadi KargarMehdi Fallah-MehrjardiMahdieh Asgari Bajgirani Research 15 February 2024
Theoretical study of the formation of pyrazole and indazole carbamic acids Maxime FerrerIbon AlkortaJose Elguero Research Open access 14 February 2024 Pages: 393 - 405
Theoretical analysis of mechanism and regio- and stereoselectivity of 1, 3-dipolar cycloaddition of cyclic nitrone and substituted alkenes by DFT method Samir Bouacha Research 14 February 2024
Docking, DFT, and structural study of N-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl)benzamide Khalaf A. JasimNazk Mohammed AzizAndre J. Gesquiere Research 13 February 2024
Polyiodides of amino acids. l-proline triiodides Gerald GiesterVahram V. GhazaryanAram M. Petrosyan Research 09 February 2024
Arno Penzias—Nobel laureate—Co-discoverer of the cosmic microwave background radiation and researcher of the chemistry of the sky Istvan Hargittai OBITUARY 07 February 2024 Pages: 701 - 706
Oxidation process of 1,4-dihydropyridine, 1,4-dihydropyrimidine, and pyrrolo-1,4-dihydropyrimidine: quantum chemical study Mariia O. ShyshkinaSerhiy M. Desenko Brief Report 07 February 2024
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook M. S. JyothiV. NagarajanR. Chandiramouli Research 07 February 2024
The prediction of crystal densities of a big data set using 1D and 2D structure features Xianlan LiDingling KongAimin Pang Research 06 February 2024
The breakthrough in vaccination: Nobel Prize in Physiology or Medicine 2023 Krisztina Hagymási ReviewPaper Open access 05 February 2024 Pages: 695 - 699
Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid – a comparative study Karpagavalli KDaisy Magdaline JAmjesh R Research 03 February 2024
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides Valeriia V. PavlovaPavlo V. ZadorozhniiAleksandr V. Kharchenko Research 02 February 2024
