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Artículos de revistas sobre el tema "Structure des complexes de surface"

Autor: Grafiati

Publicado: 25 de mayo de 2024

Última modificación: 31 de julio de 2025

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1

Terebinska, M. I., O. I. Tkachuk, A. M. Datsyuk, O. V. Filonenko, and V. V. Lobanov. "Electronic structure of complexes of oligomers of 3,4-ethylene-dietoxythiophene with polystyrlesulphonic acid." Surface 13(28) (December 30, 2021): 84–93. http://dx.doi.org/10.15407/surface.2021.13.084.

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By the method of density functional theory (B3LYP, 6-31G **) the electronic structures of poly 3,4-ethylenedioxythiophene containing 12 links in charge states 0, +1, +2, +3 and +4 were calculated. It is shown that the oligomer of 12 units is sufficient to reflect the properties of the conductive polymer. To estimate the probability of electron density movement along the polymer chain, the width of the energy gap between NOMO and LUMO was calculated. It is shown that the molecules of oligomers EDOT and SS do not remain parallel to each other after polymerization, but rather, with increasing cha

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2

Karpenko, O. S., V. V. Lobanov, and M. T. Kartel. "Stability of single-atom iron complexes on graphene double vacancy." Surface 15(30) (December 30, 2023): 3–11. http://dx.doi.org/10.15407/surface.2023.15.003.

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The equilibrium and spatial structure of the polycyclic aromatic hydrocarbon C96H24, chosen as a model of the graphene plane, as well as the systems obtained from it by removing the diatomic molecule C2 (C94H24) and then replacing four carbon atoms with four nitrogen atoms (C90N4H24) have been studied by the DFT method (B3LYP) in the 6-31G** basis using Grimme corrections to account for dispersion interactions. In the same approximation, the energetics of the formation of a complex of an iron atom in zero oxidation degree (Fe0) with C90N4H24 ([C90N4H24Fe]0) in the square planar field of the li

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3

FUKUOKA, Atsushi, Toshiyuki FUJIMOTO, Feng-show XIAO, and Masaru ICHIKAWA. "Structure and catalysis of surface-grafted cluster complexes." Journal of The Japan Petroleum Institute 34, no. 2 (1991): 125–37. http://dx.doi.org/10.1627/jpi1958.34.125.

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4

Kremleva, Alena, Sven Krüger, and Notker Rösch. "Uranyl adsorption at solvated edge surfaces of 2 : 1 smectites. A density functional study." Physical Chemistry Chemical Physics 17, no. 20 (2015): 13757–68. http://dx.doi.org/10.1039/c5cp01074h.

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5

DUAN, YUHUA, BOOJALA V. B. REDDY, and YIANNIS N. KAZNESSIS. "RESIDUE CONSERVATION INFORMATION FOR GENERATING NEAR-NATIVE STRUCTURES IN PROTEIN–PROTEIN DOCKING." Journal of Bioinformatics and Computational Biology 04, no. 04 (2006): 793–806. http://dx.doi.org/10.1142/s0219720006002223.

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Motivation: Protein–protein docking algorithms typically generate large numbers of possible complex structures with only a few of them resembling the native structure. Recently (Duan et al., Protein Sci, 14:316–218, 2005), it was observed that the surface density of conserved residue positions is high at the interface regions of interacting protein surfaces, except for antibody–antigen complexes, where a lesser number of conserved positions than average is observed at the interface regions. Using this observation, we identified putative interacting regions on the surface of interacting partner

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6

Funk, Felix, Beat Flühmann, and Amy E. Barton. "Criticality of Surface Characteristics of Intravenous Iron–Carbohydrate Nanoparticle Complexes: Implications for Pharmacokinetics and Pharmacodynamics." International Journal of Molecular Sciences 23, no. 4 (2022): 2140. http://dx.doi.org/10.3390/ijms23042140.

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Un-complexed polynuclear ferric oxyhydroxide cannot be administered safely or effectively to patients. When polynuclear iron cores are formed with carbohydrates of various structures, stable complexes with surface carbohydrates driven by multiple interacting sites and forces are formed. These complexes deliver iron in a usable form to the body while avoiding the serious adverse effects of un-complexed forms of iron, such as polynuclear ferric oxyhydroxide. The rate and extent of plasma clearance and tissue biodistribution is variable among the commercially available iron–carbohydrate complexes

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7

Digurova, Anna I., та Natalia A. Lvova. "“Boron + vacancy” complexes on the hydrogenated diamond surface С(100)-(2×1)". Image Journal of Advanced Materials and Technologies 6, № 4 (2021): 256–66. http://dx.doi.org/10.17277/jamt.2021.04.pp.256-266.

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The paper presents the results of quantum-chemical modeling of structural and electronic states of “boron + vacancy” complex defects on the hydrogenated and clean diamond surface, with a variation in the position of BV complexes in the upper six surface layers. Neutral, positive and negatively charged states of the complexes are considered. Two different positions of impurity and intrinsic defects in the composition of the BV complex have been considered for the third and fourth layers: under the dimer row and between the rows. The influence of the surface passivation on the position of BV com

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8

Behnke, Craig A., Isolde Le Trong, Jeff W. Godden, et al. "Atomic resolution studies of carbonic anhydrase II." Acta Crystallographica Section D Biological Crystallography 66, no. 5 (2010): 616–27. http://dx.doi.org/10.1107/s0907444910006554.

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Carbonic anhydrase has been well studied structurally and functionally owing to its importance in respiration. A large number of X-ray crystallographic structures of carbonic anhydrase and its inhibitor complexes have been determined, some at atomic resolution. Structure determination of a sulfonamide-containing inhibitor complex has been carried out and the structure was refined at 0.9 Å resolution with anisotropic atomic displacement parameters to anRvalue of 0.141. The structure is similar to those of other carbonic anhydrase complexes, with the inhibitor providing a fourth nonprotein ligan

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9

Ramachandra, Srinidhi, Federico Polo, Fabio Edafe, et al. "Luminescent acetylthiol derivative tripodal osmium(II) and iridium(III) complexes: Spectroscopy in solution and on surfaces." Pure and Applied Chemistry 83, no. 4 (2011): 779–99. http://dx.doi.org/10.1351/pac-con-10-11-07.

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Luminescent Os(II) and Ir(III) complexes containing a tripodal-type structure terminalized with three thiol derivatives are described. The tripod is introduced through derivatization, with a rigid spacer, of a phenanthroline ligand coordinated to the metal ion, and the entire structure possesses axial geometry. The geometry of the complexes combined with the three anchoring sites, the thiol groups, allows the complexes to adopt an almost perpendicular arrangement to the surfaces and the formation of a well-packed monolayer on Au substrates. The photophysical and electrochemical behavior of the

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10

Polly, R., B. Schimmelpfennig, M. Flörsheimer, et al. "Quantum chemical study of inner-sphere complexes of trivalent lanthanide and actinide ions on the corundum (110) surface." ract 101, no. 9 (2013): 561–70. http://dx.doi.org/10.1524/ract.2013.2054.

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Summary Sorption plays a major role in the safety assessment of nuclear waste disposal. In the present theoretical study we focused on understanding the interaction of trivalent lanthanides and actinides (La3+, Eu3+ and Cm3+) with the corundum (110) surface. Optimization of the structures were carried out using density functional theory with different basis sets. Additionally, Møller-Plesset perturbation theory of second order was used for single point energy calculations. We studied the structure of different inner-sphere complexes depending on the surface deprotonation and the number of wate

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11

Sugawa, Kosuke, Kaichi Ono, Ritsurai Tomii, et al. "Development of Au Nanoparticle Two-Dimensional Assemblies Dispersed with Au Nanoparticle-Nanostar Complexes and Surface-Enhanced Raman Scattering Activity." Nanomaterials 14, no. 9 (2024): 764. http://dx.doi.org/10.3390/nano14090764.

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We recently found that polyvinylpyrrolidone (PVP)-protected metal nanoparticles dispersed in water/butanol mixture spontaneously float to the air/water interface and form two-dimensional assemblies due to classical surface excess theory and Rayleigh–Bénard–Marangoni convection induced by butanol evaporation. In this study, we found that by leveraging this principle, a unique structure is formed where hetero gold nanospheres (AuNPs)/gold nanostars (AuNSs) complexes are dispersed within AuNP two-dimensional assemblies, obtained from a mixture of polyvinylpyrrolidone-protected AuNPs and AuNSs tha

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12

Johansson-Åkhe, Isak, Claudio Mirabello, and Björn Wallner. "InterPep2: global peptide–protein docking using interaction surface templates." Bioinformatics 36, no. 8 (2020): 2458–65. http://dx.doi.org/10.1093/bioinformatics/btaa005.

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Abstract Motivation Interactions between proteins and peptides or peptide-like intrinsically disordered regions are involved in many important biological processes, such as gene expression and cell life-cycle regulation. Experimentally determining the structure of such interactions is time-consuming and difficult because of the inherent flexibility of the peptide ligand. Although several prediction-methods exist, most are limited in performance or availability. Results InterPep2 is a freely available method for predicting the structure of peptide–protein interactions. Improved performance is o

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13

Carvalho, Fábio M., Luciana C. Gomes, Rita Teixeira-Santos, et al. "New Cyclam-Based Fe(III) Complexes Coatings Targeting Cobetia marina Biofilms." Molecules 30, no. 4 (2025): 917. https://doi.org/10.3390/molecules30040917.

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Recent research efforts to mitigate the burden of biofouling in marine environments have focused on the development of environmentally friendly coatings that can provide long-lasting protective effects. In this study, the antifouling performance of novel polyurethane (PU)-based coatings containing cyclam-based Fe(III) complexes against Cobetia marina biofilm formation was investigated. Biofilm assays were performed over 42 days under controlled hydrodynamic conditions that mimicked marine environments. Colony-forming units (CFU) determination and flow cytometric (FC) analysis showed that PU-co

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14

Varadachari, Chandrika, Tarit Chattopadhyay, and Kunal Ghosh. "The crystallo-chemistry of oxide-humus complexes." Soil Research 38, no. 4 (2000): 789. http://dx.doi.org/10.1071/sr99053.

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Complexation of humic substances with goethite, hematite, gibbsite, and boehmite has been explained from a viewpoint of crystal structure of the minerals. Theoretical analysis of crystal surface structures revealed the following. (i) Residual charge carried by O or OH on surfaces of gibbsite is –1/2; on boehmite it is –3/2 or –1/2; on goethite it is –4/3, –2/3, or –1/3; and on hematite it is –3/2, –1, or –1/2. Cations adsorbed to neutralise these charges can form bridging links with humic acid; higher charges form stronger links. (ii) Surfaces of goethite, hematite, and gibbsite also contain o

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15

Harvey, Sophie R., Justin T. Seffernick, Royston S. Quintyn, et al. "Relative interfacial cleavage energetics of protein complexes revealed by surface collisions." Proceedings of the National Academy of Sciences 116, no. 17 (2019): 8143–48. http://dx.doi.org/10.1073/pnas.1817632116.

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To fulfill their biological functions, proteins must interact with their specific binding partners and often function as large assemblies composed of multiple proteins or proteins plus other biomolecules. Structural characterization of these complexes, including identification of all binding partners, their relative binding affinities, and complex topology, is integral for understanding function. Understanding how proteins assemble and how subunits in a complex interact is a cornerstone of structural biology. Here we report a native mass spectrometry (MS)-based method to characterize subunit i

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16

Aiassa, Virginia, Claudia Garnero, Ariana Zoppi, and Marcela R. Longhi. "Cyclodextrins and Their Derivatives as Drug Stability Modifiers." Pharmaceuticals 16, no. 8 (2023): 1074. http://dx.doi.org/10.3390/ph16081074.

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Cyclodextrins (CDs) are cyclic oligosaccharides that contain a relatively hydrophobic central cavity and a hydrophilic outer surface. They are widely used to form non-covalent inclusion complexes with many substances. Although such inclusion complexes typically exhibit higher aqueous solubility and chemical stability than pure drugs, it has been shown that CDs can promote the degradation of some drugs. This property of stabilizing certain drugs while destabilizing others can be explained by the type of CD used and the structure of the inclusion complex formed. In addition, the ability to form

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17

Караулова, Дарья Александровна, Владимир Георгиевич Алексеев, and Мариана Александровна Феофанова. "DFT CALCULATION OF THE STRUCTURE OF COPPER COMPLEXES." Вестник Тверского государственного университета. Серия: Химия, no. 2(48) (July 7, 2022): 79–85. http://dx.doi.org/10.26456/vtchem2022.2.9.

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DFT расчёт структуры комплексов меди (II) c лигандами различной химической природы (ацетат-анион, хлорид-анион, N,N- диэтилэтилендиамин) проведён с использованием базисов LACV3P**++, LACVP**++, def2-SVPD и гибридных функционалов B3LYP-D3, M05-2XD3, M06-D3, M06-2X-D3, M08-HX, PW6B95-D3. Лучшее соответствие результатов расчёта экспериментальным данным обеспечивает использование функционала PW6B95-D3. DFT calculation of the structure of copper (II) complexes with ligands of various chemical nature (acetate anion, chloride anion, N,Ndiethylethylenediamine) was carried out using the LACV3P**++, LAC

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18

YAKOVKIN, I. N. "FAVORABLE SILICA MONOLAYER STRUCTURES ON THE Mo(112) SURFACE." Surface Review and Letters 12, no. 03 (2005): 449–56. http://dx.doi.org/10.1142/s0218625x05007281.

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Favored structures of SiO n monolayers on Mo (112) surface have been studied using the total energy minimization technique based on DFT semirelativistic approach. In the [ SiO 4] complexes, which form the c (2 × 2) silica structure on the Mo (112), the bonding of the Si atoms with the surface is accomplished through the oxygen atoms. The structure with a symmetric position of oxygen atoms has been found to be the most favorable. In this structure, two oxygen atoms occupy bridge-on-row sites on the Mo (112) surface, with Si atoms between them, while oxygen atoms in the troughs appear not in exp

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19

Lyashenko, D. Yu. "Sorption of benzene from aqueous solutions by aerosilogel with chemically fixed β-cyclodextrin groups". Surface 16(31) (30 грудня 2024): 120–29. https://doi.org/10.15407/surface.2024.16.120.

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Benzene and its derivatives, which belong to highly toxic organic substances, have hydrophobic properties and will probably be removed from water environments by sorbents on the surface of which there are hydrophobic ligands, for example, cyclodextrins. Their molecules have a unique torus structure with wide and narrow holes, on which secondary and primary hydroxyl groups are located, respectively, and are characterized by a hydrophobic inner cavity and hydrophilic properties of the torus surface. Due to the hydrophobic cavity, these molecules are able to form inclusion complexes of the "host-

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20

Newton, Aric G., Jin-Yong Lee, and Kideok D. Kwon. "Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective." Minerals 7, no. 5 (2017): 78. http://dx.doi.org/10.3390/min7050078.

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21

Spadini, Lorenzo, Alain Manceau, Paul W. Schindler, and Laurent Charlet. "Structure and Stability of Cd2+ Surface Complexes on Ferric Oxides." Journal of Colloid and Interface Science 168, no. 1 (1994): 73–86. http://dx.doi.org/10.1006/jcis.1994.1395.

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22

Liu, Lina, Ruifei Qin, Xiaofeng Fan, et al. "Electrospinning Preparation, Structure, and Properties of Fe3O4/Tb(acac)3phen/Polystyrene Bifunctional Microfibers." Materials 16, no. 12 (2023): 4409. http://dx.doi.org/10.3390/ma16124409.

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Compared to single functional materials, multifunctional materials with magnetism and luminescence are more attractive and promising; Thus, it has become an important subject. In our work, bifunctional Fe3O4/Tb(acac)3phen/polystyrene) microfibers with magnetic and luminescent properties (acac: acetylacetone, phen: 1,10-phenanthroline) were synthesized by simple electrospinning process. The doping of Fe3O4 and Tb(acac)3phen made the fiber diameter larger. The surface of pure polystyrene microfibers and microfibers doped only with Fe3O4 nanoparticles were chapped similar to bark, whereas the sur

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23

Nastasiienko, Nataliia, Borys Palianytsia, Mykola Kartel, Mats Larsson, and Tetiana Kulik. "Thermal Transformation of Caffeic Acid on the Nanoceria Surface Studied by Temperature Programmed Desorption Mass-Spectrometry, Thermogravimetric Analysis and FT–IR Spectroscopy." Colloids and Interfaces 3, no. 1 (2019): 34. http://dx.doi.org/10.3390/colloids3010034.

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The studies of pyrolysis of caffeic acid (CA) and its surface complexes is important for the development of technologies of heterogeneous catalytic pyrolysis of plant- and wood- based renewable biomass components. In this work, the structure and thermal transformations of the surface complexes of CA on the surface of nanoceria were investigated using Fourier transform–infrared (FT–IR) spectroscopy, thermogravimetric analysis (TGA) and temperature-programmed desorption mass spectrometry (TPD MS). It was found that CA on the surface of cerium dioxide forms several types of complexes: bidentate c

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24

Xiao, Zuobing, Juan Deng, Yunwei Niu та ін. "Preparation of sustained-release fragrance based on the cavity structure of β-cyclodextrin and its application in cotton fabric". Textile Research Journal 89, № 17 (2018): 3466–74. http://dx.doi.org/10.1177/0040517518813647.

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The present study reported the formation of fragrance/β-cyclodextrin (β-CD) inclusion complexes aimed to promote thermal stability and controlled release. Then, the fragrance/β-CD inclusion complexes were applied in cotton fabrics through impregnation to obtain aromatic cotton fabrics. The surface morphology and structures of the fragrance/β-CD inclusion complexes were examined via scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy; these analysis results confirmed the formation of inclusion complexes. The stability tests were performed by thermogravimetric analysis

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25

Olson, Norman H., Thomas J. Smith, Prasanna R. Kolatkar, et al. "Cryoelectron microscopy of complexes of human rhinovirus with a monoclonal FAB and the viral cellular receptor." Proceedings, annual meeting, Electron Microscopy Society of America 50, no. 1 (1992): 524–25. http://dx.doi.org/10.1017/s0424820100123027.

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Cryo-electron microscopy and image analysis techniques make it possible to study structural and functional relationships of macromolecular complexes that currently are not easily examined with crystallographic techniques. We have recorded images of frozen-hydrated human rhinovirus serotype-14 (HRV-14) complexed with a neutralizing, monoclonal, antibody fragment (Fab-17Ia; Fig. 1 A); and HRV-16 complexed with the amino-terminal, two-domain fragment (D1D2) of its cellular receptor (intercellular adhesion molecule-1, ICAM-1; Fig. 1B). Three-dimensional reconstructions (Figs. 2A,B) were calculated

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26

Rashad, Alaa Adnan, Dina A. Najeeb, Shaymaa M. Mahmoud, et al. "Optical and surface properties of Schiff base ligands and Cu(II) and Co(II) complexes." Fine Chemical Technologies 19, no. 5 (2024): 452–61. http://dx.doi.org/10.32362/2410-6593-2024-19-5-452-461.

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Objectives. To study the transition of electrons in 1,2-phenyl(4’-carboxy)benzylidene Schiff base ligand and transition metal ions, optical properties, as well as the surface chemistry of supported transition metals using diffuse reflectance spectroscopy (DRS); to study the roughness and morphology of the Schiff base ligand and its complexes using atomic force microscopy (AFM).Methods. DRS, AFM, and Fourier-transform infrared spectroscopy instruments were used to identify electron transitions, optical properties, and surface morphology in Schiff base ligands and their complexes.Results. The DR

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27

Cao, Weiwei, Junliang Chen, Shuhua Ma, et al. "Structure Characterization and Functional Properties of Flaxseed Protein–Chlorogenic Acid Complex." Foods 12, no. 24 (2023): 4449. http://dx.doi.org/10.3390/foods12244449.

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This study aimed to investigate the effects of the covalent binding of flaxseed protein (FP) and chlorogenic acid (CA) on the structure and functional properties of FP–CA complexes fabricated using the alkali method. The results suggested that the encapsulation efficiency of CA encapsulated by FP ranged from 66.11% to 72.20% and the loading capacity of CA increased with an increasing addition ratio of CA with a dose-dependent relationship, which increased from 2.34% to 10.19%. The particle size, turbidity, zeta potential and PDI of FP and the FP–CA complexes had no significant discrepancy. UV–

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28

Seoane, Beatriz, and Alessandra Carbone. "Soft disorder modulates the assembly path of protein complexes." PLOS Computational Biology 18, no. 11 (2022): e1010713. http://dx.doi.org/10.1371/journal.pcbi.1010713.

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The relationship between interactions, flexibility and disorder in proteins has been explored from many angles over the years: folding upon binding, flexibility of the core relative to the periphery, entropy changes, etc. In this work, we provide statistical evidence for the involvement of highly mobile and disordered regions in complex assembly. We ordered the entire set of X-ray crystallographic structures in the Protein Data Bank into hierarchies of progressive interactions involving identical or very similar protein chains, yielding 40205 hierarchies of protein complexes with increasing nu

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29

Geneve, Robert L., Carol C. Baskin, Jerry M. Baskin, K. M. G. Gehan Jayasuriya, and Nalin S. Gama-Arachchige. "Functional morpho-anatomy of water-gap complexes in physically dormant seed." Seed Science Research 28, no. 3 (2018): 186–91. http://dx.doi.org/10.1017/s0960258518000089.

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AbstractPhysical dormancy (PY) occurs in at least 18 angiosperm plant families and is caused by water-impermeable palisade cells in seed (or fruit) coats. Breaking of PY involves disruption or dislodgement of water-gap structures causing the seeds/fruits to become water permeable (non-dormant). The water-gap region is a morphologically distinct area of the seed or fruit coat that forms a water-gap complex. The location, anatomy, morphology and origin of water-gaps can differ between and even within families and genera. Water-gap structures sense environmental conditions that allow seeds with P

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30

Petsalakis, Ioannis D., Giannoula Theodorakopoulos, and Jerry Whitten. "Electronic structure and spectra of (Cu2O)n–H2O complexes." Physical Chemistry Chemical Physics 17, no. 1 (2015): 428–33. http://dx.doi.org/10.1039/c4cp04303k.

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(Cu<sub>2</sub>O)<sub>n</sub> clusters form nanobarrels with a square mesh surface structure. Low-lying charge-transfer electronic excited states of (Cu<sub>2</sub>O)<sub>n</sub>–H<sub>2</sub>O are determined.

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31

Shores, E. W., T. Nakayama, D. L. Wiest, Y. Takahama, S. Sharrow, and A. Singer. "Structurally distinct T cell receptor complexes on developmentally distinct T cell populations in severe combined immunodeficiency mice expressing a TCR beta transgene." Journal of Immunology 150, no. 4 (1993): 1263–75. http://dx.doi.org/10.4049/jimmunol.150.4.1263.

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Abstract T cell differentiation and TCR expression were assessed in severe combined immunodeficiency (SCID) mice possessing an already rearranged TCRV beta 8 transgene. Unlike nontransgenic SCID mice, TCRV beta 8-transgenic SCID mice contained a broad spectrum of T cell populations, including both immature thymocytes and mature T cells. In TCRV beta 8-transgenic SCID mice, immature CD4-CD8- and CD4+CD8+ thymocytes expressed surface TCR complexes structurally distinct from those expressed by mature single-positive T cells. Immature CD4+CD8+ thymocytes expressed surface TCR beta chains without a

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32

F. Alshdoukhi, Ibtehaj, Alyaa S.M.O. Al-barwari, Nazk Mohammed Aziz, et al. "Pd(II), Pt(II), Zn(II), Cd(II) and Hg(II) complexes of the newly prepared 1,2-benzo- isothiazol-3(2H)-dithiocarbamate (BIT-DTC) ligand." Bulletin of the Chemical Society of Ethiopia 38, no. 4 (2024): 889–99. http://dx.doi.org/10.4314/bcse.v38i4.6.

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In the current work, we report the synthesis and characterization of new dithiocarbamate complexes derived from 1,2-benzoisothiazol-3(2H)-one (BitH). The ligand was synthesized by treating the BitH with carbon disulfide in a basic solution. The NMR technique confirmed the preparation of the ligand. The treatment of the Bit-dtcNa with the metal salt’s solution afforded the complexes of the type [M(Bit-dtc)2]; M = Zn, Cd, Hg, Pd, and Pt. The complexes were characterized via FT-IR and 1H-NMR techniques. The Zn, Pd, and Pt complexes were investigated theoretically, and some of their quantum proper

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33

Jevtovic, Violeta, Luka Golubović, Odeh A. O. Alshammari, et al. "The Counterion (SO42− and NO3−) Effect on Crystallographic, Quantum-Chemical, Protein-, and DNA-Binding Properties of Two Novel Copper(II)–Pyridoxal-Aminoguanidine Complexes." Crystals 14, no. 9 (2024): 814. http://dx.doi.org/10.3390/cryst14090814.

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New Cu(II) complexes with pyridoxal-aminoguanidine (PLAG) ligands and different counterions (SO42− and NO3−) were prepared and their crystal structures were solved by the X-ray crystallography. The geometries of the obtained complexes significantly depended on the counterions, leading to the square-pyramidal structure of [Cu(PLAG)NO3H2O]NO3 (complex 1) and square-planar structure of [Cu(PLAG)H2O]SO4 (complex 2). The intermolecular interactions were examined using the Hirshfeld surface analysis. The theoretical structures of these complexes were obtained by optimization at the B3LYP/6-311++G(d,

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34

Ogenko, V. M. "Surface Chemistry in Modern Nanotechnologies." Adsorption Science & Technology 14, no. 5 (1996): 295–300. http://dx.doi.org/10.1177/026361749601400504.

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A review of the properties of fine oxide surfaces at the nano level is given based on the author's work. It includes a scheme related to the structure of pyrogenic silica and the changes induced by dehydroxylation as studied by quantum chemical and spectroscopic methods. The application of non-linear optical methods has appeared to be useful for the investigation of disperse solid structures. Quantitative measurements of intermolecular interaction have been obtained by light scattering. Alteration of the surface activity due to gas-phase electron–donor molecule action on chemisorbed complexes

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35

Jing, JIN, GONG Yuan-Yuan, WU Han-Qing, LI Lei, and NIU Shu-Yun. "Crystal Structure and Surface Photoelectric Property of Mn(II) Coordination Complexes." Acta Physico-Chimica Sinica 27, no. 07 (2011): 1587–94. http://dx.doi.org/10.3866/pku.whxb20110705.

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36

Ashford, Dennis L., M. Kyle Brennaman, Robert J. Brown, et al. "Varying the Electronic Structure of Surface-Bound Ruthenium(II) Polypyridyl Complexes." Inorganic Chemistry 54, no. 2 (2014): 460–69. http://dx.doi.org/10.1021/ic501682k.

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37

Jin, Jing, Yu Ding, Yuan-Yuan Gong, et al. "Synthesis, structure and surface photo-electric property of Ni(II) complexes." Inorganica Chimica Acta 399 (April 2013): 227–35. http://dx.doi.org/10.1016/j.ica.2013.01.034.

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38

Marco-Brown, Jose L., María Alcira Trinelli, Eric M. Gaigneaux, Rosa M. Torres Sánchez, and María dos Santos Afonso. "New insights on the structure of the picloram–montmorillonite surface complexes." Journal of Colloid and Interface Science 444 (April 2015): 115–22. http://dx.doi.org/10.1016/j.jcis.2014.12.045.

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39

Rudd, T., J. T. Gallagher, D. Ron, R. J. Nichols, and D. G. Fernig. "A gravimetric analysis of protein–oligosaccharide interactions." Biochemical Society Transactions 31, no. 2 (2003): 349–51. http://dx.doi.org/10.1042/bst0310349.

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Interactions between an immobilized, heparin-derived octasaccharide and growth factors have been observed using a quartz crystal microbalance-dissipation (QCM-D). This device can measure the amount of growth factors binding to the octasaccharide surface and also the change of dissipation of the surface. Dissipation is a measure of how the adhered material ‘damps’ the surface vibrations. The octasaccharides were anchored through their reducing ends by the intermediary of the alkanethiol molecule, which covalently binds to the crystal surface through the thiol group. As expected, heparin sulphat

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40

Kielb, Patrycja, Marius Horch, Pierre Wrzolek, et al. "Hydrogen evolution by cobalt hangman porphyrins under operating conditions studied by vibrational spectro-electrochemistry." Catalysis Science & Technology 8, no. 7 (2018): 1849–57. http://dx.doi.org/10.1039/c7cy02253k.

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41

Gao, Xue, Jian Song, Li Xian Sun, Yong Heng Xing, Feng Ying Bai, and Zhan Shi. "A family of uranium–carboxylic acid hybrid materials: synthesis, structure and mixed-dye selective adsorption." New Journal of Chemistry 40, no. 7 (2016): 6077–85. http://dx.doi.org/10.1039/c6nj00109b.

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42

Montazerozohori, M., A. Masoudiasl, Th Doert, and H. Seykens. "Structural and computational study of some new nano-structured Hg(ii) compounds: a combined X-ray, Hirshfeld surface and NBO analyses." RSC Advances 6, no. 26 (2016): 21396–412. http://dx.doi.org/10.1039/c5ra22899a.

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43

Dan, Nily, and Dganit Danino. "Structure and kinetics of lipid–nucleic acid complexes." Advances in Colloid and Interface Science 205 (March 2014): 230–39. http://dx.doi.org/10.1016/j.cis.2014.01.013.

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44

Yong, R. N., A. M. O. Mohamed, and B. W. Wang. "Influence of amorphous silica and iron hydroxide on interparticle action and soil surface properties." Canadian Geotechnical Journal 29, no. 5 (1992): 803–18. http://dx.doi.org/10.1139/t92-088.

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The study of the physicochemical properties of pure amorphous materials (complexes) consisting of Fe2O3 and SiO2 in various proportions indicates that the amorphous complexes will exhibit different properties and characteristics depending on the proportions of Fe2O3 and SiO2. Addition of the amorphous complexes with illitic clay studied shows that the properties of the clay admixture will also vary according to the properties of the amorphous complex, albeit to a lesser degree. The properties and behaviour observed for the amorphous complexes and the clay admixtures can be linked directly to t

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45

M. H. Ameen, Beriwan, Hikmat A. Mohamad (Deceased), and Subhi A. Al-Jibori. "Platinum(II) and palladium(II) thiolate complexes; synthesis, characterization, crystal structure, DFT, Hirshfeld surface analysis and anticancer studies." Bulletin of the Chemical Society of Ethiopia 38, no. 5 (2024): 1261–73. http://dx.doi.org/10.4314/bcse.v38i5.6.

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The synthesis and characterization of platinum(II) and palladium(II) mixed ligand complexes, [M(mtzS)2(dppm)] (M = Pt or Pd), have been described. These complexes were synthesized through a one-pot reaction involving K2MCl4, KmtzS (prepared from HmtzS and KOH), and dppm. The prepared complexes 1 and 2 have been characterized by using various analytical techniques including conductivity measurements, IR spectroscopy, UV-Vis spectroscopy, 31P and 1H NMR spectroscopy and 1 by X-ray crystallographic studies. The in vitro anti-cancer activity of complexes 1 and 2 against breast cancer cells (MCF7 c

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46

Lee, G. M., B. Johnstone, K. Jacobson, and B. Caterson. "The dynamic structure of the pericellular matrix on living cells." Journal of Cell Biology 123, no. 6 (1993): 1899–907. http://dx.doi.org/10.1083/jcb.123.6.1899.

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Although up to several microns thick, the pericellular matrix is an elusive structure due to its invisibility with phase contrast or DIC microscopy. This matrix, which is readily visualized by the exclusion of large particles such as fixed red blood cells is important in embryonic development and in maintenance of cartilage. While it is known that the pericellular matrix which surrounds chondrocytes and a variety of other cells consists primarily of proteoglycans and hyaluronan with the latter binding to cell surface receptors, the macromolecular organization is still speculative. The macromol

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47

Götz, R., H. K. Ly, P. Wrzolek, M. Schwalbe, and I. M. Weidinger. "Surface enhanced resonance Raman spectroscopy of iron Hangman complexes on electrodes during electrocatalytic oxygen reduction: advantages and problems of common drycast methods." Dalton Transactions 46, no. 39 (2017): 13220–28. http://dx.doi.org/10.1039/c7dt01174a.

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48

Melvin, Marissa K., Brian W. Skelton, Paul K. Eggers, and Colin L. Raston. "Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines." CrystEngComm 24, no. 1 (2022): 57–69. http://dx.doi.org/10.1039/d1ce01248g.

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Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

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49

Planat, Michel, Raymond Aschheim, Marcelo M. Amaral, Fang Fang, and Klee Irwin. "Quantum Information in the Protein Codes, 3-Manifolds and the Kummer Surface." Symmetry 13, no. 7 (2021): 1146. http://dx.doi.org/10.3390/sym13071146.

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Every protein consists of a linear sequence over an alphabet of 20 letters/amino acids. The sequence unfolds in the 3-dimensional space through secondary (local foldings), tertiary (bonds) and quaternary (disjoint multiple) structures. The mere existence of the genetic code for the 20 letters of the linear chain could be predicted with the (informationally complete) irreducible characters of the finite group Gn:=Zn⋊2O (with n=5 or 7 and 2O the binary octahedral group) in our previous two papers. It turns out that some quaternary structures of protein complexes display n-fold symmetries. We pro

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50

Manceau, Alain, Kathryn L. Nagy, Lorenzo Spadini, and K. Vala Ragnarsdottir. "Influence of Anionic Layer Structure of Fe-Oxyhydroxides on the Structure of Cd Surface Complexes." Journal of Colloid and Interface Science 228, no. 2 (2000): 306–16. http://dx.doi.org/10.1006/jcis.2000.6922.

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