Chemphyschem最新文献

{"title":"Quantitative Mapping of Nanoscale EGFR-Grb2 Assemblies by DNA-PAINT.","authors":"Alexandra Kaminer, Yunqing Li, Hans-Dieter Barth, Marina S Dietz, Mike Heilemann","doi":"10.1002/cphc.202500915","DOIUrl":"https://doi.org/10.1002/cphc.202500915","url":null,"abstract":"<p><p>Receptor tyrosine kinase signaling is initiated by extracellular ligand binding, which drives the formation of membrane-protein assemblies that activate intracellular signal transduction. Accurately resolving the molecular composition of these assemblies in situ remains challenging due to their nanoscale dimensions and intrinsic heterogeneity. Here, we introduce a single-molecule super-resolution imaging and analysis workflow designed to resolve and quantitatively characterize individual membrane-protein assembly sites in cells. We apply this approach to the nanoscale organization of the epidermal growth factor receptor (EGFR) and its adaptor protein Grb2 following stimulation with the native ligand epidermal growth factor. As activation progresses, we observe a reduction in EGFR density at the plasma membrane, a progressive accumulation of Grb2 at EGFR assembly sites, and an increase in both dimeric and higher-order oligomeric EGFR. The experimental and analytical framework presented here is broadly applicable to the study of diverse membrane-protein assemblies.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e202500915"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13102277/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interplay of Solvation Dynamics and Ion Transport in Concentrated LiFSA-Sulfone Electrolytes.","authors":"Yati, Anirban Mondal","doi":"10.1002/cphc.202500846","DOIUrl":"https://doi.org/10.1002/cphc.202500846","url":null,"abstract":"<p><p>Understanding how solvation dynamics govern lithium-ion transport is central to designing high-performance electrolytes. In this work, we combine molecular dynamics (MD) and metadynamics simulations with machine-learned force-field optimization to unravel the interplay between solvation structure, ligand-exchange kinetics, and macroscopic transport in concentrated lithium bis(fluorosulfonyl) amide (LiFSA)-sulfone electrolytes. The results reveal two distinct transport regimes: a solvent-dominated, highly ordered solvation environment in cyclic symmetric sulfolane (SL) that supports long-lived coordination and vehicular-like diffusion with intermittent hopping; and a dynamically flexible, hopping-dominated regime in acyclic and asymmetric solvents ethyl methyl sulfone (EMS), dimethyl sulfone (DMS), 3-methyl sulfolane (MSL) characterized by rapid ligand exchange and fluctuating coordination. Metadynamics free-energy surfaces (FES) confirm that SL stabilizes a deep, solvent-rich solvation basin, while EMS and MSL exhibit broader basins reflecting facile reorganization. The computed residence lengths and exchange rates quantitatively connect these microscopic dynamics to macroscopic trends in viscosity and conductivity, highlighting a tradeoff between solvation stability and dynamic mobility. Together, these insights establish a unified mechanistic framework that links solvation energetics and ion transport, providing molecular-level design principles for optimizing conductivity and stability in next-generation lithium electrolytes.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e202500846"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Proton Solvation in Water and Selected Organic Solvents: A Critical Assessment of Experimental and Theoretical Approaches to Extend the Solvent-Independent Unified Acidity Scale.","authors":"Regina Stroh, Niklas Gebel, Timo Kienzle, Valentin Radtke, Ingo Krossing","doi":"10.1002/cphc.202500349","DOIUrl":"https://doi.org/10.1002/cphc.202500349","url":null,"abstract":"&lt;p&gt;&lt;p&gt;The proton's Gibbs solvation energy in various organic solvents was determined by experimental and theoretical means to serve as anchor points for the solvent-independent Unified Acidity Scale (UAS) and the Protoelectric Potential Map (PPM). Experimentally, potential differences between two half-cells connected by an \"ideal\" ionic liquid salt bridge (ILSB) were measured. Here, our established setup with the \"ideal\" Ionic Liquid [N&lt;sub&gt;2225&lt;/sub&gt;][NTf&lt;sub&gt;2&lt;/sub&gt;] in the ILSB ([N&lt;sub&gt;2225&lt;/sub&gt;] = [N(C&lt;sub&gt;2&lt;/sub&gt;H&lt;sub&gt;5&lt;/sub&gt;)&lt;sub&gt;3&lt;/sub&gt;(C&lt;sub&gt;5&lt;/sub&gt;H&lt;sub&gt;11&lt;/sub&gt;)]; Tf = SO&lt;sub&gt;2&lt;/sub&gt;CF&lt;sub&gt;3&lt;/sub&gt;) was refined to enable measurements of the Gibbs energies of proton transfer Δ&lt;sub&gt;tr&lt;/sub&gt;G°(H&lt;sup&gt;+&lt;/sup&gt;, S&lt;sub&gt;1&lt;/sub&gt;→ S&lt;sub&gt;2&lt;/sub&gt;) between different solvents S&lt;sub&gt;1&lt;/sub&gt; and S&lt;sub&gt;2&lt;/sub&gt;, such as water, methanol, ethanol, acetonitrile and methyl formate. These results were further evaluated by extensive theoretical studies using the double-hybrid functional DSD-BLYP for structure optimization and highly accurate coupled cluster DLPNO-CCSD(T) calculations that were extrapolated to the basis set limit (CBS) for the gas phase contributions. Solvation effects were added implicitly with the Conductor-like Polarizable continuum Model (CPCM) in a Cluster Continuum approach, including a scheme to use the CPCM with coupled cluster calculations in ORCA's newest version. A monomer and a cluster thermodynamic cycle were used to calculate the proton's solvation energy from the calculated solvent clusters. The cluster cycle performed well with consistent improvement at higher levels of theory, while the monomer cycle suffered from inadequate error compensation. Yet, the monomer cycle results can be significantly improved by the inclusion of experimental data, such as Gibbs energies of evaporation. However, it remains clear that even when using the most sophisticated of all currently available methods, the error bars of the calculations may at best reach about 10-15 kJ mol&lt;sup&gt;-1&lt;/sup&gt; and, given low polarity solvents like methyl formate with ε&lt;sub&gt;r&lt;/sub&gt; = 8.838, may even substantially exceed this error bar. Analysis shows that one of the largest problems arising for the calculations is the lack of reliable experimental structural data in solution to know how the dissolved particles governing the protochemical potential exactly prevail in solution. The delicate balance of subtle and relatively weak hydrogen bonds or dispersive interactions may lead to large structural differences between the structures known in the solid state (e.g., from single crystal structure determinations) and those actually being thermodynamically relevant in (dynamic) equilibrium in solution. We present some problems encountered during our work on this subject. At least for the more polar \"classical\" solvents, experimental ILSB- as well as computationally obtained results are in good agreement with the known values from the TATB assumption, which is currently one of the","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e202500349"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13110104/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"<ArticleTitle xmlns:ns0=\"http://www.w3.org/1998/Math/MathML\">Valence Threshold Photoionization Spectra of C <ns0:math> <ns0:semantics> <ns0:mrow><ns0:msub><ns0:mrow /> <ns0:mn>5</ns0:mn></ns0:msub> </ns0:mrow> <ns0:annotation>$_5$</ns0:annotation></ns0:semantics> </ns0:math> H and C <ns0:math> <ns0:semantics> <ns0:mrow><ns0:msub><ns0:mrow /> <ns0:mn>5</ns0:mn></ns0:msub> </ns0:mrow> <ns0:annotation>$_5$</ns0:annotation></ns0:semantics> </ns0:math> H <ns0:math> <ns0:semantics> <ns0:mrow><ns0:msub><ns0:mrow /> <ns0:mn>2</ns0:mn></ns0:msub> </ns0:mrow> <ns0:annotation>$_2$</ns0:annotation></ns0:semantics> </ns0:math> Isomers.","authors":"Ugo Jacovella, Myriam Drissi, Bérenger Gans, Corentin Rossi, Gustavo A Garcia, Hai Linh Le, Mengxu Jiang, Jean-Claude Guillemin, Séverine Boyé-Péronne, Jean-Christophe Loison","doi":"10.1002/cphc.70367","DOIUrl":"https://doi.org/10.1002/cphc.70367","url":null,"abstract":"<p><p><math> <semantics> <mrow> <mrow><msub><mi>C</mi> <mn>5</mn></msub> <msub><mi>H</mi> <mi>x</mi></msub> </mrow> </mrow> <annotation>$mathrm{C_5H_x}$</annotation></semantics> </math> species are important intermediates in the formation of large carbonaceous molecules. Mass-selected threshold photoelectron spectra (TPES) of l-C <math> <semantics> <mrow><msub><mrow></mrow> <mn>5</mn></msub> </mrow> <annotation>$_5$</annotation></semantics> </math> H, HC <math> <semantics> <mrow><msub><mrow></mrow> <mn>5</mn></msub> </mrow> <annotation>$_5$</annotation></semantics> </math> H, and c-C <math> <semantics> <mrow><msub><mrow></mrow> <mn>3</mn></msub> </mrow> <annotation>$_3$</annotation></semantics> </math> H-CCH were recorded using double-imaging photoelectron-photoion coincidence spectroscopy. The TPES of l-C <math> <semantics> <mrow><msub><mrow></mrow> <mn>5</mn></msub> </mrow> <annotation>$_5$</annotation></semantics> </math> H and c-C <math> <semantics> <mrow><msub><mrow></mrow> <mn>3</mn></msub> </mrow> <annotation>$_3$</annotation></semantics> </math> H-CCH are reported for the first time. These transient species were generated in situ by hydrogen abstraction from cyclopropylacetylene and 1,3-pentadiyne by fluorine atoms in a discharge flow-tube reactor. Supported by ab initio calculations and Franck-Condon simulations, unambiguous assignments were achieved, enabling accurate determination of adiabatic ionization energies. The C <math> <semantics> <mrow><msub><mrow></mrow> <mn>5</mn></msub> </mrow> <annotation>$_5$</annotation></semantics> </math> H <math> <semantics> <mrow><msub><mrow></mrow> <mn>2</mn></msub> </mrow> <annotation>$_2$</annotation></semantics> </math> results show that hydrogen abstraction from structurally distinct precursors leads to similar isomeric distributions. More generally, the high-resolution TPES fingerprints reported here provide reliable discrimination between linear and cyclic C <math> <semantics> <mrow><msub><mrow></mrow> <mn>5</mn></msub> </mrow> <annotation>$_5$</annotation></semantics> </math> H <math> <semantics> <mrow><msub><mrow></mrow> <mi>x</mi></msub> </mrow> <annotation>$_x$</annotation></semantics> </math> isomers, which is not possible using only photoion yields, offering robust benchmarks for identifying reactive hydrocarbon intermediates in combustion and astrochemical environments.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e70367"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13099252/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763831","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cyclic Voltammetry Investigation of Water-Stable Type II Nanoheterojunction Formation in CsPbBr₃-TiO₂.","authors":"Suyog Sanjay Mane, Jagruti Dinesh Uttekar, Santosh Krishna Haram","doi":"10.1002/cphc.202500505","DOIUrl":"10.1002/cphc.202500505","url":null,"abstract":"<p><p>This study describes the synthesis of water-stable Type II nanoheterojunction formation in CsPbBr₃-TiO₂ and the investigation of its band structure parameters using cyclic voltammetry. CsPbBr₃ exhibits excellent photophysical properties, making it highly valuable for optoelectronic applications. However, the full potential of CsPbBr₃ in aqueous media is often compromised by its inherent instability in the presence of water. To address this issue, we developed a hybrid synthesis approach combining hot-injection and solvothermal methods to fabricate CsPbBr₃-TiO₂ NC. This strategy imports significant water stability to the NC. Structural and optical characterization, including HR-TEM, XRD, UV-PL spectroscopy, and XPS, confirmed the formation of the NC. The formation of a Type II nanoheterojunction was confirmed by CV, with band energy levels closely matching those data obtained from ultraviolet-photoelectron spectroscopy. The analysis reveals significant changes in the band structure, highlighting on charge transfer mechanisms in the heterostructure. The charge transfer properties were found to be strongly influenced by the conduction and valence band-edge energies, which are affected by surface ligands and solvation conditions. Additionally, CV conducted in an aqueous medium offers insights into the solvation effects and charge transfer mechanisms of NC in water, crucial for perovskite-based photocatalytic applications.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e202500505"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147716076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular Origins of Philicity: How Atomic Interactions Determine Miscibility and Diffusivity.","authors":"Anna Luisa Upterworth, Tom Erik Steinkopf, Daniel Sebastiani","doi":"10.1002/cphc.202500875","DOIUrl":"https://doi.org/10.1002/cphc.202500875","url":null,"abstract":"<p><p>We present a computational study on the microscopic origin of molecular philicity, which determines the miscibility and diffusivity of binary liquids. Our simulations reveal how the miscibility of an alkane-perfluoroalkane system responds to variations in the philicity of the two components, which is controlled by tuning the Lennard-Jones force-field parameters. One particular challenge is measuring the instantaneous degree of mixing of the two components. Here, we use two criteria: one based on the pair correlation function and one based on the instantaneous configurational entropy of mixing. We observe a characteristic linear dependence of the critical temperature of mixing on the interaction energy values. The critical temperature is considerably more sensitive to changes in the aliphatic alkanes than in the fluorinated ones. In contrast, the size parameter has a negligible influence on either molecule.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e202500875"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13110110/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Activated Carbon Framework From Carbon Nanospheres as Supercapacitor: Comparative Effects of Acidic, Alkaline, and Neutral Activation.","authors":"Sweety Gupta, Pratigya Kujur, Amit Paul","doi":"10.1002/cphc.202500791","DOIUrl":"https://doi.org/10.1002/cphc.202500791","url":null,"abstract":"<p><p>Supercapacitors offer rapid charge-discharge rates and long cycle life, but their performance strongly depends on electrode design. Herein, carbon nanospheres (CNS) were synthesized by a hydrothermal method and activated using alkaline (KOH), acidic (H₃PO₄), and neutral (ZnCl₂) agents to study the effect of activation chemistry. The activating agents produced distinct pore structures and surface functionalities. KOH activation that proceeds through a strong redox process and intercalation-driven etching chemistry created a high surface area (1908 m²/g) with abundant microporosity and high electrical conductivity (1.5 × 10^-2 S/cm). This led to a remarkable specific capacitance of 603 F/g at 1 mV/s in three-electrode configuration and 82% retention after 10,000 cycles. ZnCl₂ activation resulted high pore volume (1.0 cm³/g) with mixed micro/mesoporosity, achieving 224 F/g, while H₃PO₄ activation introduced oxygenated groups and mesopores, yielding 219 F/g with the best rate capability (69.8%). Electrochemical impedance spectroscopy confirmed the lowest resistance for KOH-activated CNS, consistent with its superior double-layer capacitance. This study demonstrates that activation strategy governs pore structure, surface chemistry, and charge storage, providing guidelines for tailoring nanocarbon electrodes for high-performance supercapacitors.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e202500791"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Versatile Tool to Predict and Guide RESOLFT Images Based on Photoswitching, Labelling and Optical Properties.","authors":"Andreas Bodén, Staffan Al-Kadhimi, Eleonora Uriati, Ilaria Testa, Francesca Pennacchietti","doi":"10.1002/cphc.202500780","DOIUrl":"https://doi.org/10.1002/cphc.202500780","url":null,"abstract":"<p><p>Reversibly switchable fluorescent proteins (RSFPs) transition many times between dark and fluorescent states under minimal light doses. The photoswitching can happen at different speed, contrast and length, and it is often challenging for users to select the optimal imaging scheme to generate images with high contrast and spatial resolution. Here, we experimentally investigate the photophysical properties of different RSFPs under imaging conditions, together with an in silico exploration of their role in nanoscale image formation. We developed open-source software that uses measured parameters such as brightness, switching speed, photoswitching fatigue, labelling densities, noise and illumination type to generate the related RESOLFT (reversible saturable/switchable optical fluorescence transition) super-resolution image. This tool can be used to select optimal imaging schemes for known RSFPs and to guide the rational development of new proteins.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e202500780"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13099251/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interfacial Enrichment and Demetallation of a Zinc Porphyrin in the Ionic Liquid [C₄C₁Im][PF₆].","authors":"Alisson Ceccatto, Federico J Williams, Florian Maier, Hans-Peter Steinrück","doi":"10.1002/cphc.70318","DOIUrl":"10.1002/cphc.70318","url":null,"abstract":"<p><p>Understanding and controlling the surface composition of metalloporphyrins in ionic liquids (ILs) is crucial for designing photoactive materials. Here, we investigate the interfacial behavior of zinc-didodecylporphyrin molecules (Zn-DDP) dissolved in the hydrophobic ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate [C₄C₁Im][PF₆] using angle-resolved X-ray photoelectron spectroscopy (ARXPS). Upon mild heating, Zn-DDP undergoes spontaneous demetallation, evidenced by the appearance of aminic (-NH-) and iminic (=N-) nitrogen XPS signals characteristic of the free-base porphyrins. Partial hydrolysis of [PF₆]^- anions produces phosphate species that contribute to the demetallation process. Concentration-dependent measurements reveal extremely high surface enrichment of porphyrins at the IL/vacuum interface, reaching surface saturation already at about 0.50%_mol Zn-DDP content in the bulk. The dodecyl chains of porphyrins at the outer surface are oriented toward the vacuum in a buoy-like configuration. Temperature-dependent ARXP spectra reveal that for unsaturated interfaces, surface enrichment increases with increasing temperature. Our findings provide molecular-level insights to guide the design of porphyrin-based photoactive interfaces in ionic liquid systems.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e70318"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13095400/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147728525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-Principles Study of Nonlinear Optical Properties of Pristine and Substrate-Supported SnS, SnSe, and SnTe Monolayers.","authors":"Ashima Rawat, Ravindra Pandey","doi":"10.1002/cphc.202500870","DOIUrl":"https://doi.org/10.1002/cphc.202500870","url":null,"abstract":"<p><p>2D monolayers of tin monochalcogenides (SnX, with X = S, Se, and Te) offer environmental stability, making them promising for various technological applications. Although proposed as ferroelectrics, their nonlinear optical (NLO) activity has not been fully explored. Here, we use density functional theory to quantify their NLO response by calculating the (hyper)polarizability. These monolayers are semiconducting and form a stable Type II heterostructure with TiO₂(001), which is advantageous because it effectively suppresses electron-hole recombination in a device. The interfacial electronic states, created by the interaction of the (Sn) lone pair electrons with the substrate's electronic states, lead to increased polarizability (α) and first dipole hyperpolarizability (β) of the supported monolayers. Additionally, a significant enhancement in both β (-ω; ω, 0); β (0; 0, 0), and β (-2ω; ω, ω) is predicted for the supported SnSe monolayer. This may be due to a resonance effect associated with an interfacial charge-transfer transition, which appears to be closely aligned with the incident photon energy at λ = 1064 nm. This overall amplification of the NLO response indicates that these supported chalcogenide monolayers are promising candidates for next-generation nanoscale photonic technologies.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 8","pages":"e202500870"},"PeriodicalIF":2.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}