Structural Chemistry最新文献

{"title":"Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response","authors":"Jabir Hussain,&nbsp;Rana Farhat Mehmood,&nbsp;Riaz Hussain,&nbsp;Sarah Tariq,&nbsp;Mashal Farooq,&nbsp;Muhammad Arshad,&nbsp;Ajaz Hussain,&nbsp;Khurshid Ayub","doi":"10.1007/s11224-025-02718-w","DOIUrl":"10.1007/s11224-025-02718-w","url":null,"abstract":"<div><p>To explore the unique optoelectronic potential of alkalides, a series of nine alkalide complexes based on the aza-12-crown-4 are designed by placing alkali metal atoms both inside and outside the complexant, forming complexes of the type M⁺(aza-12-crown-4)Mˉ, where Mˉ = Li, Na, or K. The electronic properties are investigated through natural bond orbital (NBO) and frontier molecular orbital (FMO) analyses. These analyses collectively confirm the alkalide nature of the designed complexes by revealing negative charge and position of highest occupied molecular orbital (HOMO) over external alkali metals. Furthermore, partial density of state (PDOS) spectra are generated to validate the alkalide nature of complexes. The complexes exhibit relatively low HOMO-LUMO energy gaps (2.85–4.01 eV) compared to aza-12-crown-4 (9.93 eV), leading to increased electronic conductivity. The designed alkalides display remarkable nonlinear optical responses with high first hyperpolarizability ranging from 7.18 × 10³ to 2.00 × 10⁵ a.u. credited to low their vertical ionization potential (2.77–3.79 eV) and excitation energies (0.95 to 2.13 eV) values. The vector component of hyperpolarizability (β_vec) is calculated to assess the alignment of hyperpolarizability along the dipole moment direction. Furthermore, a two-level model analysis is performed to find hyperpolarizability values at excited states. The complexes show absorption maxima in the visible and infrared regions (580–1301 nm) which gives their applicability from visible photonics to IR communication technologies. We hope this work could open up a new strategy to design efficient NLO materials using aza-12-crown-4 complexant and encourage the experimental efforts in the laboratory to synthesize such stable complexes.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2863 - 2879"},"PeriodicalIF":2.3,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tailoring transition intensity of ruthenium(II) complexes with π-elongated phenyl ligands: experimental and computational insights","authors":"Zi Ying Yeoh,&nbsp;Yoshitada Morikawa,&nbsp;Mohammad B. Kassim,&nbsp;Siow-Ping Tan,&nbsp;Mohd Azlan Nafiah,&nbsp;Siew San Tan","doi":"10.1007/s11224-025-02719-9","DOIUrl":"10.1007/s11224-025-02719-9","url":null,"abstract":"<div><p>A series of novel ruthenium(II) complexes bearing <i>π</i>-elongated phenyl ligands have been synthesized via a 3-step reaction involving Ru(phen)₂Cl₂ and functionalised phenanthroline ligands (phen-<i>p</i>-RCA; phen = phenanthroline, R = H, OCH₃, or NO₂; CA = cinnamic acid/chloride) to evaluate the substituent effects on metal-to-ligand charge transfer (MLCT) absorption. The complexes were characterised by CNHS elemental analysis and IR, NMR, and UV-Vis spectroscopies. Complementary DFT/TDDFT calculations were employed to probe the electronic factors governing transition intensity. The molar extinction coefficient (<i>ε</i>) of the MLCT band increased in the order NO₂ &lt; H &lt; OCH₃, with the methoxy OCH₃ group enhancing transition dipole moment through broader transition density distribution, while NO₂ group displayed the opposite trend. Computational investigation on <i>π</i>-elongation revealed that increasing ligand conjugation enhanced the existing MLCT bands and introduced new low-energy intra-ligand charge transfer (ILCT) transitions. Transition density and frontier molecular orbital analyses revealed reduced HOMO–LUMO gaps, increased ligand participation, and higher <i>ε</i> values, particularly in the ILCT region, largely independent of substituent type. Additionally, substituents show minimal effects on MLCT transitions, whereas NO₂-substituted complexes exhibited stronger ILCT bands due to carbon–nitrogen orbital hybridization. Structural modifications also influenced photophysical behaviour: removal of amide functional groups decreased dihedral angles, improved planarity, and enhanced <i>π</i>-conjugation, leading to increased <i>ε</i>. Incorporation of nitrogen-containing moieties also boosted <i>ε</i> via lone-pair electron donation. Overall, these findings highlight the critical roles of <i>π</i>-elongation, substituent effects, and specific functional groups in tailoring the absorption features of Ru(II) complexes, providing valuable guidelines for optimizing photophysical performance.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2845 - 2861"},"PeriodicalIF":2.3,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950529","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular dynamics of paclitaxel interaction with cyclodextrin-modified core-shell micelles","authors":"Ivan Vaskan,&nbsp;Veronika Dimitreva,&nbsp;Alexey Piryazev,&nbsp;Elena Subcheva,&nbsp;Nikolay Bovin,&nbsp;Alexander Tuzikov,&nbsp;Vladimir Oleinikov,&nbsp;Anton Zalygin","doi":"10.1007/s11224-025-02712-2","DOIUrl":"10.1007/s11224-025-02712-2","url":null,"abstract":"<div><p>Advances in nanotechnology in recent decades have spread to medicine and led to the emergence of nanotherapeutics that significantly increase the efficiency and reduce the side effects of drugs. One of the challenges in this field is increasing the solubility and targeted delivery of hydrophobic drugs. One approach to designing nanoparticles for hydrophobic drug loading is the use of cyclodextrins, which can bind hydrophobic regions of small molecules via host-guest interactions. However, the rational design of drug carriers requires studying the interactions between nanoparticles and drugs and assessing the effect of the bound drug on the surface properties of nanoparticles at the molecular level. In this work, we applied molecular dynamics simulations to study the interaction of core–shell micelles functionalized with alpha and beta CDs and a common drug, paclitaxel. Nanoparticle surfaces before and after interaction were analyzed using topographic mapping. It was found that although paclitaxel molecules are able to partially penetrate into the cavities of both alpha and beta CD and form inclusion complexes, the fraction of molecules bound in this way is small, the majority of drug molecules ends up in cavities and grooves on the surface of the nanoparticles, the walls of which are lined with hydrophobic fragments of the spacer. In addition, paclitaxel molecules often cluster and adsorb on the surface of the hydrophobic core but do not penetrate into it. The results obtained may be useful for the structure optimization and rational design of drug delivery systems.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2835 - 2843"},"PeriodicalIF":2.3,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950523","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A benchmark study of force fields implemented in CSD software","authors":"Lily M. Hunnisett,&nbsp;Pietro Sacchi,&nbsp;Andrew G. P. Maloney","doi":"10.1007/s11224-025-02715-z","DOIUrl":"10.1007/s11224-025-02715-z","url":null,"abstract":"<div>\u0000 \u0000 <p>We have performed a benchmarking study to assess the performance of the CLP, UNI, CSD-OPCS16, DreidingII and Momany force fields available in the CSD Software. Our evaluation focused on the reproduction of experimental sublimation enthalpies for a large dataset of 664 crystal structures from the Cambridge Structural Database (CSD) and on the analysis of their crystal structures after optimisation with a new force field based optimiser. An analysis of our results for subsets of different chemical compound classes allowed for further insight on the performance of each force field. We have also assessed the ability of the presented force fields to reproduce known relative stabilities of polymorph families by comparison with DFT data. Our results show that, while all force field methods are able to reproduce sublimation enthalpies within the expected accuracies, overall errors are smaller for the UNI (11%), CSD-OPCS16 (13%) and CLP (13%) force fields. DreidingII and Momany have overall larger errors (22% and 26%, respectively), which can be notably reduced with the aid of structural optimisations. When looking at different classes of compounds, we found that no one force field would perform better than the other, and that accuracy is strictly dependent on the chemistry of the system of interest. The limitations of general purpose force fields in reproducing the small energy differences typical of polymorphs are also discussed. In particular, we found these methods to be rarely suitable for this task, and only reliable when the energy differences between polymorphs are larger than the uncertainties associated with force field methods. We have outlined our key findings as a source of guidance to aid the selection of force fields for energetic studies, and have suggested potential applications of these methods for further exploration.</p>\u0000 </div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 3","pages":"1063 - 1077"},"PeriodicalIF":2.2,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02715-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938276","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interaction of ibotenic acid with selected small nanographene oxide (GO) models","authors":"Piotr Najgebauer,&nbsp;Monika Staś-Bobis,&nbsp;Teobald Kupka","doi":"10.1007/s11224-025-02678-1","DOIUrl":"10.1007/s11224-025-02678-1","url":null,"abstract":"<div><p>Ibotenic acid (IA) acts as a psychoactive compound and is one of the toxins, that occurs in certain mushrooms, especially in <i>Amanita muscaria</i> L. This heterocyclic compound is a structural analog of glutamic acid, a well-known neurotransmitter. Mushrooms containing psychotropic compounds are also collected deliberately for their psychedelic effects. Due to their toxicicity designing a sensor capable of detecting and monitoring the presence of ibotenic acid both in mushrooms and biological fluids of patients is of great importance. In order to enable the detection of ibotenic acid with a chemical sensor, we decided to examine interactions between potential sensor materials – small models of graphene oxide (GO) and ibotenic acid. We studied these non-covalent systems using computational methods, including both isolated and implicit solvents, subsequently utilizing semi-empirical method GFN2 (Geometries (vibrational), Frequencies, and Noncovalent interactions) followed by Density Functional Theory (DFT) calculations. The modeled complexes were stabilized mainly by strong and short H-bonds and the highest interaction energy was calculated for graphene oxide models with –COOH substituent and ibotenic acid (up to 20 kcal/mol) whereas benzene formed the weakest π-π type interactions. In comparison to the gas phase, a decrease in interaction was observed in chloroform and water. We confirmed that determining the interaction energy of non-covalent complexes GO-ibotenic acid is not significantly affected by the size of the GO model.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2819 - 2833"},"PeriodicalIF":2.3,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02678-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular insights into divalent ion modulation of Japanese encephalitis virus RNA polymerase: a comparative dynamics study of Mg²⁺ and Mn²⁺","authors":"Shatha Alzahrani,&nbsp;Hayaa M. Alhuthali,&nbsp;Amani A. Alrehaili,&nbsp;Maha M. Bakhuraysah,&nbsp;Maram Jameel Hulbah,&nbsp;Abdullah R. Alzahrani,&nbsp;Zia Ur Rehman,&nbsp;Mohd Imran","doi":"10.1007/s11224-025-02701-5","DOIUrl":"10.1007/s11224-025-02701-5","url":null,"abstract":"<div><p>The Japanese encephalitis virus (JEV) RNA-dependent RNA polymerase (RdRp) requires divalent metal cofactors for catalysis, where Mg²⁺ and Mn²⁺ confer distinct functional roles in replication fidelity and catalytic activity. By employing classical molecular dynamics (MD) and polarised MD simulations, this work has elucidated the molecular determinants for RdRp ion selectivity. Classical MD and polarised MD simulations of RdRp complexed using Mg²⁺ and Mn²⁺ at the catalytic triad (Asp536, Asp668, and Asp669) showed stable tri-dentate coordination that was also confirmed by classical MD. Protein backbone RMSD stabilised at 0.4–0.5 nm, while marginally increased fluctuations by Mn²⁺ were observed, while ion RMSDs (0.1–0.3 nm) indicated strong positional stability for both cofactors. Binding free energy calculations (MM/PBSA) estimated a higher binding free energy for Mg²⁺ (− 210.20 kcal/mol vs. −155.58 kcal/mol for Mn²⁺), mainly due to electrostatic contributions. Polarized MD simulations further complemented mechanistic insights by featuring lower RMSD deviations (0.18–0.20 nm) and reduced flexibility for residues induced by Mn²⁺, while stable residence at slightly higher RMSD (0.25–0.30 nm) and broader RMSF distributions, suggestive of conformational adaptability, was observed for Mg²⁺. Radial distribution functions indicated a higher density hydration sphere for Mn²⁺ (g(r) = 9.5) vs. Mg²⁺ (g(r) = 4.2). Binding energy profile panels indicated higher Coulombic stabilisation effected by Mg²⁺ (− 135,800 kcal/mol vs. −133,900 kcal/mol for Mn²⁺). Ion positional dynamics revealed that Mn²⁺ explored a multitude of microenvironments before convergence, whereas stable localization by virtue of hydrogen-bond-assisted structure was observed for Mg²⁺. Overall, these data suggest that the flaviviral RdRp employs divalent ions as catalytic modulators, enabling fast catalysis by Mn²⁺ and ensuring replication fidelity by Mg²⁺. This dualism is characteristic of an evolutionary mechanism optimising efficiency and accuracy during the synthesis of JEV genome.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2799 - 2817"},"PeriodicalIF":2.3,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The structure of symmetric azoazoles according to ab initio computations","authors":"Julia Contreras-García,&nbsp;José Elguero,&nbsp;Ibon Alkorta","doi":"10.1007/s11224-025-02688-z","DOIUrl":"10.1007/s11224-025-02688-z","url":null,"abstract":"<div><p>We present a structural study of a family of azo compounds—azo derivatives of azoles (azoazoles, Az1–N=N–Az2)—focusing on the thirty-nine symmetric members (Az1 = Az2), ranging from pyrrole to pentazole. These compounds can act as photoswitches, meaning they can reversibly interconvert between two isomeric forms upon exposure to light. The calculated geometries are compared with experimental structures available in the Cambridge Structural Database. Rotation around the Az–N single bond gives rise to three conformers (<b>A</b>, <b>B</b>, and <b>C</b>), which exhibit various noncovalent interactions analyzed using the Quantum Theory of Atoms-in-Molecules (QTAIM) and Noncovalent Interaction (NCI) approaches. Finally, three spectroscopic properties—electronic, vibrational, and especially NMR—are compared with experimental data and critically evaluated against calculated values. </p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2779 - 2798"},"PeriodicalIF":2.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02688-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mirra Dyatkina (1915–1972), a pioneer in quantum chemistry","authors":"Vasily Ptushenko","doi":"10.1007/s11224-025-02673-6","DOIUrl":"10.1007/s11224-025-02673-6","url":null,"abstract":"<div><p>Mirra Efimovna Dyatkina (1915–1972), an outstanding quantum chemist, was one of several scientists who started systematic quantum chemical studies of molecular structure in the USSR. She obtained principal results in the theory of directed valences, in building quantum chemical descriptions of semiquinones and metalloketils, in studying conjugated systems with heteroatoms. She developed ideas about multiple bonds in complex compounds and a theory of increasing the multiplicity of bonds in uranyls, vanadyls and other similar compounds. One of the first calculations of the spin density in organic radicals was also performed by M.E. Dyatkina. Most often M.E. Dyatkina is mentioned together with her teacher and senior colleague Yakov Kivovich Syrkin (1894–1974). Indeed, she shared with him both the honor of pioneering work in a new field of science and the honor of being the Galilei of the 20th century who suffered for this novel science in the USSR. Her contemporaries were well acquainted with her work. Her younger colleague I.D. Morozova recalled Charles Coulson, Per-Olov Löwdin, Frank Harris, Enrico Clementi who were looking forward to her arrival at the conference and greeted her with deep respect. Apart from several obituaries, no historical, scientific or memoir articles about M.E. Dyatkina were published after her death. Therefore, she is hardly remembered today, although her contemporaries all over the world were well acquainted with her works. This article is intended to correct this injustice, briefly describing the biography and main scientific results of M.E. Dyatkina.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 1","pages":"513 - 526"},"PeriodicalIF":2.2,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146043385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational analysis of structural, electronics and optical properties of KOH doped phthalimide single crystal","authors":"Manjula Manivannan,&nbsp;Sivasubramanian Murugaiyan,&nbsp;Shalini Thilakar,&nbsp;Samuel Ebinezer Balakrishnan,&nbsp;Manimehan Ilangopathy,&nbsp;TCS Girisun","doi":"10.1007/s11224-025-02708-y","DOIUrl":"10.1007/s11224-025-02708-y","url":null,"abstract":"<div><p>In pursuit of novel optoelectronic materials, phthalimide doped with potassium hydroxide single crystals (PPH) were grown using the slow evaporation method. The crystal crystallizes in the monoclinic system with the space group of P2₁/c and unit cell parameters <i>a</i> = 10.3528(10) Å, <i>b</i> = 11.4203(11) Å, <i>c</i> = 7.3025(7) Å, β = 100.711(2)°, with a unit cell volume of 848.35(14) ų and Z = 4. The calculated density is 1.591gcm^–3 with a formula weight of 203.24 g.mol^-1. The molecular geometry, vibrational wavenumbers and optimized structure were investigated using DFT/M062X with the level of 6–31 + G** basis set. The direct optical band gap value of the crystal was found to be 4.79 eV which is close agreement with the calculated HOMO–LUMO energy gap value of 4.68 eV. The relatively large band gap and high transparency in the visible region make PPH crystals promising for UV filtering, transparent optoelectronic windows. FT–IR and FT–Raman spectra were obtained to determine the functional groups. MEP was performed to examine molecular reactivity. The volume of the surface calculated by Hirshfeld is 198.63 Ǻ³, with the calculated area is 201.54 Ǻ². 2D fingerprint analyses revealed that H···H contacts dominate intermolecular interactions. Z–scan measurements yielded the optical limiting threshold, onset value and two–photon absorption coefficient, highlighting the crystal’s strong optical limiting capability and them for optoelectronic and laser safety device applications.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2749 - 2764"},"PeriodicalIF":2.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From X-ray diffraction to molecular simulations: celebrating Professor Angelo Gavezzotti’s contributions to crystal science","authors":"Simon Black,&nbsp;Toby J. Blundell,&nbsp;Marta Brocca,&nbsp;Amrita Chattopadhyay,&nbsp;Roger J. Davey,&nbsp;Amy V. Hall,&nbsp;Henry A. Holleb,&nbsp;Judith A. K. Howard,&nbsp;Zhao Jiang,&nbsp;Louis O. Jones,&nbsp;Jennifer J. Maunder,&nbsp;Natalie E. Pridmore,&nbsp;Jan G. Rzepa,&nbsp;Pietro Sacchi,&nbsp;Luca Sironi,&nbsp;Fragkoulis Theodosiou,&nbsp;Amy Woods-Ryan,&nbsp;Ross Young,&nbsp;Aurora J. Cruz-Cabeza","doi":"10.1007/s11224-025-02683-4","DOIUrl":"10.1007/s11224-025-02683-4","url":null,"abstract":"<div>\u0000 \u0000 <p>Professor Angelo Gavezzotti’s scientific works have shaped the field of structural chemistry and inspired crystallographers and molecular modellers alike. To honour his legacy in this contribution, the Durham Molecular Crystals and Crystallisation (DuMoC²) group (and friends) have reviewed his work with a touch of humour and enormous gratitude. After presenting a concise review of his scientific contributions to crystallography and molecular modelling, the Gavezzotti Structural Database (GSD) was compiled and compared to the Cambridge Structural Database (CSD). We then used Angelo’s PIXEL method to analyse some of the GSD crystal structures. Together, through the writing of this paper, we celebrate Angelo’s career.</p>\u0000 </div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 3","pages":"1049 - 1061"},"PeriodicalIF":2.2,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02683-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}