Tribute to pioneers: introduction to the contributions on bonding and structure Istvan Hargittai EDITORIAL 16 September 2022 Pages: 1 - 3
Metal-ligand bonding in bispidine chelate complexes for radiopharmaceutical applications Attila Kovács Original Research Open access 03 March 2022 Pages: 5 - 15
The conceptual power of the Hellmann–Feynman theorem Peter PolitzerJane S. Murray Review Article 12 May 2022 Pages: 17 - 21
NTO degradation by direct photolysis: DFT study Liudmyla K. SviatenkoLeonid GorbJerzy Leszczynski Original Research 25 March 2022 Pages: 23 - 31
Description of covalent bond in terms of generalized charges: potential and dissociation energy of homonuclear compound Anatoly M. Dolgonosov Original Research 06 September 2022 Pages: 33 - 49
Paradoxes and paradigms: the stabilization/resonance energy of some –C(O)– species: acetyl derivatives, metal carbonyls, and amides alike Maja Ponikar-SvetJoel Fredric Liebman Original Research 04 August 2022 Pages: 51 - 54
Paradigms and paradoxes: can the energy of a π-orbital, εi, equal e or π, or some rational multiple of either number? Joel Fredric Liebman Original Research 16 June 2022 Pages: 55 - 58
Quantum study of symmetrical/asymmetrical charge and energy transfer in a simple candidate molecular switch Reza SafariHamid HadiHamid Reza Shamlouei Original Research 23 March 2022 Pages: 59 - 70
New insights in the hydrolysis mechanism of carbon disulfide (CS2): a density functional study Yue WangGuijian ZhangZhiyuan Ning Original Research 18 May 2022 Pages: 71 - 82
New mechanistic approach in the enamine-based asymmetric organocatalysis András A. Gurka Original Research 04 May 2022 Pages: 83 - 86
Exploring trimetallic clusters containing alkali and alkaline earth metal atoms with high activity for nitrogen activation Xue-Qian HuangXun-Lei DingXin Wang Original Research 04 April 2022 Pages: 87 - 96
Unveiling the reactivity of truxillic and truxinic acids (TXAs): deprotonation, anion…H–O, cation…O and cation…\({\varvec{\pi}}\) interactions in TXA0…Y+ and TXA0…Z− complexes (Y = Li, Na, K; Z = F, Cl, Br) Bienfait Kabuyaya IsamuraIssofa PatouossaKevin Alan Lobb Original Research 12 May 2022 Pages: 97 - 112
DFT study on the disproportionation of methylchlorosilane catalyzed by AlCl3/4 T-ZSM-5@MIL-53(Al) core–shell catalyst Wenyuan XuHongkun HuangRongbin Zhang Original Research 19 August 2022 Pages: 113 - 124
Spectral, structural, and thermodynamic properties of acetic acid–water solutions at different temperatures: A complete guideline for understanding bonding and structure of binary solutions Victor Alves Clemente MonteiroFrancisco Avelino Original Research 15 October 2022 Pages: 125 - 138
Supramolecular structure and tautomerism of trifluoromethanesulfonamidines Bagrat A. ShainyanNina N. ChipaninaAnton S. Ganin Original Research 22 August 2022 Pages: 139 - 152
Presentation of the simple and accurate models for estimating the individual hydrogen bond energies of Watson–Crick base pairs Asyeh BarkhodaAlireza NowrooziMohammad Reza Housaindokht Original Research 11 October 2022 Pages: 153 - 163
Effect of alkali metal ions on water structure: insights into the pressure-like effect Abdelkarim RjibaSahbi El HogRachida Dorbez-Sridi Research 22 November 2022 Pages: 165 - 180
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study Olena O. PylypenkoSergiy I. OkovytyySergiy I. Kovalenko Original Research 27 September 2022 Pages: 181 - 192
Phase change enthalpies of some monosubstituted derivatives of adamantane: an experimental and theoretical study Omar Santiago-SosaE. Adriana CamarilloRaymundo Hernández-Esparza Original Research 17 October 2022 Pages: 193 - 202
Structures of the (Imidazole)nH+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations Denis S. TikhonovValeriu ScutelnicMelanie Schnell Original Research Open access 05 October 2022 Pages: 203 - 213
Studying the impact of NCS− anion and the steric hindrance of flexible N-donor ligands on the crystal engineering of the mercury(II) coordination polymer Mehdi KhalajArash LaleganiJanusz Lipkowski Research 22 October 2022 Pages: 215 - 224
The structure, stability, thermochemistry, and bonding in SO3-(H2O)n (n = 1–7) clusters: a computational analysis Ambigapathy SuvithaNatarajan Sathiyamoorthy VenkataramananRyoji Sahara Original Research 28 October 2022 Pages: 225 - 237
Synthesis, structure, Hirshfeld surface analysis, and computational studies of 2-amino-5-nitropyridine-2,4-dinitrophenol cocrystal Shanmugam SivaramanChellakarungu BalakrishnanSubbiah Meenakshisundaram Original Research 29 October 2022 Pages: 239 - 249
Tri-tert-butyl methane and its halogen analogues: a computational study of intramolecular interactions in a family of sterically crowded molecules Fabio Pichierri Research 10 December 2022 Pages: 251 - 263
Structural chemistry of fluoride complexes of uranyl Ruven L. DavidovichEvgeny A. Goreshnik Review 27 December 2022 Pages: 265 - 284
Thermochemistry in the twenty-first century–quo vadis? In silico assisted diagnostics of available thermochemical data Sergey P. VerevkinArtemiy A. Samarov Research Open access 25 November 2022 Pages: 285 - 305
Bonding of isovalent homologous actinide and lanthanide pairs with chalcogenide donors: effect of metal f-orbital participation and donor softness Saparya ChattarajArunasis Bhattacharyya Research 05 December 2022 Pages: 307 - 316
Ab initio studies on complexes of ozone with diatomic molecules Friedrich Grein Original Research 06 July 2022 Pages: 317 - 325
The thermodynamic and kinetic aspects of midazolam ring closure from benzophenone to benzodiazepine form, its acid–base equilibria and aromaticity: a quantum-chemical study Wojciech Piotr OziminskiMichał Matysiak Research Open access 27 December 2022 Pages: 327 - 340
R. Stephen Berry and the Berry pseudorotation Istvan HargittaiBalazs Hargittai Review Open access 07 July 2022 Pages: 341 - 344
Kurt Mislow centennial—he changed the way people think about stereochemistry Balazs HargittaiIstvan Hargittai Review Open access 18 July 2022 Pages: 345 - 349