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Search Results (413)

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Keywords = two-photon absorption

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10 pages, 3136 KB  
Article
Checkerboard Helmholtz Resonator Metasurface for Dual-Mode Decoupled Dual-Band Coherent Perfect Absorption with Independently Tunable Frequencies
by Zimou Liu, Wenbo Liu, Zikai Du and Rui Yang
Micromachines 2026, 17(4), 406; https://doi.org/10.3390/mi17040406 - 26 Mar 2026
Abstract
We present a checkerboard metasurface integrating interleaved Helmholtz resonator arrays with distinct geometrical parameters, enabling decoupled dual-band coherent perfect absorption (CPA) in both in-phase and anti-phase excitation conditions. Full-wave simulations confirm that the proposed structure achieves absorption rates exceeding 99% at 2.904, 3.024, [...] Read more.
We present a checkerboard metasurface integrating interleaved Helmholtz resonator arrays with distinct geometrical parameters, enabling decoupled dual-band coherent perfect absorption (CPA) in both in-phase and anti-phase excitation conditions. Full-wave simulations confirm that the proposed structure achieves absorption rates exceeding 99% at 2.904, 3.024, 3.788 and 3.856 THz, corresponding to two pairs of resonant modes enabled by the asymmetric transmission characteristics. Notably, by actively manipulating the relative phase difference between the two excitation modes, the absorption frequencies associated with each CPA channel can be independently and continuously tuned. Benefiting from the planar checkerboard configuration, which combines compact geometry, suppressed mutual coupling, and balanced energy distribution, the metasurface achieves stable and independent dual-band absorption characteristics. The proposed design provides a promising pathway for the development of terahertz coherent absorbers with enhanced frequency stability and spectral flexibility of dual-mode operations, offering strong potential for practical photonic and electromagnetic applications. Full article
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14 pages, 3884 KB  
Article
Effective Energy Harvesting in Polymer Solar Cells Using NiS/Co as Nanocomposite Doping
by Jude N. Ike and Raymond Tichaona Taziwa
Micro 2026, 6(1), 22; https://doi.org/10.3390/micro6010022 - 21 Mar 2026
Viewed by 103
Abstract
Over the past two decades, organic semiconductors have attracted significant research interest due to their advantageous features, including low-cost fabrication, lightweight properties, and portability, for photonic device applications. In this study, nickel sulfide doped with cobalt [...] Read more.
Over the past two decades, organic semiconductors have attracted significant research interest due to their advantageous features, including low-cost fabrication, lightweight properties, and portability, for photonic device applications. In this study, nickel sulfide doped with cobalt (NiS/Co) nanocomposites were successfully synthesized via a wet-chemical processing technique and used as a dopant in the active layer of thin-film organic solar cells (TFOSCs). The poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) blend was used as the active layer in this investigation. The devices were fabricated with NiS/Co nanocomposites at 1 wt%, 2 wt%, and 3 wt% in the active layer to determine the optimal dopant concentration. However, the experimental evidence clearly showed that the solar cell’s performance depends on the concentration of the NiS/Co nanocomposites. As a result, the highest power conversion efficiency (PCE) recorded in this experimental work was 6.11% at a 1% doping concentration, compared with 2.48% for the pristine reference device under AM 1.5G illumination (100 mW/cm2) in ambient conditions. The optical and electrical properties of the active layers are found to be strongly influenced by the inclusion of NiS/Co nanocomposites in the medium. However, the device doped with 1 wt% NiS/Co nanocomposite exhibits the highest absorption intensity, consistent with the better performance observed in this study, which can be attributed to the localized surface plasmon resonance (LSPR) effect. The optical and morphological characteristics of the synthesized NiS/Co nanocomposites were comprehensively analyzed using high-resolution transmission electron microscopy (HRTEM), high-resolution scanning electron microscopy (HRSEM), and additional complementary techniques. Full article
(This article belongs to the Section Microscale Physics)
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13 pages, 2648 KB  
Article
Tunable Electromagnetically and Optomechanically Induced Transparency in a Spinning Optomechanical System
by Haoliang Hu, Jinting Li, Xiaofei Li, Han Wang, Haoan Zhang, Yue Yang, Shanshan Chen and Shuhang You
Entropy 2026, 28(3), 324; https://doi.org/10.3390/e28030324 - 13 Mar 2026
Viewed by 171
Abstract
We investigate the optical response properties of an atom-assisted spinning optomechanical system, in which a spinning optical resonator is coupled simultaneously to a two-level atomic ensemble and a mechanical resonator driven by a weak pump field. Remarkably, we demonstrate that by simply reversing [...] Read more.
We investigate the optical response properties of an atom-assisted spinning optomechanical system, in which a spinning optical resonator is coupled simultaneously to a two-level atomic ensemble and a mechanical resonator driven by a weak pump field. Remarkably, we demonstrate that by simply reversing the rotation direction, the system can be switched between a low-absorption electromagnetic and optomechanically induced transparency state and a high-absorption state, constituting a form of non-reciprocal optical control at the quantum level. Furthermore, by tuning the phase difference between the mechanical pump and the probe field, direction-dependent switching between absorption and gain is achieved. These non-reciprocal effects originate from the Sagnac-induced frequency shift in the optical mode, which leads to distinct optomechanical and atom–cavity couplings for opposite spinning directions. We also show that the absorption spectrum can be modulated by the angular velocity and the atomic number. Our results indicate that the optical properties of the hybrid system can be manipulated via the angular velocity, phase difference, and atom number, with potential applications in chiral photonic communications. Full article
(This article belongs to the Special Issue Quantum Dynamics in Hybrid Systems)
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22 pages, 3700 KB  
Article
Comparison of Chlorophyll and Bacteriochlorophyll Ultrafast Transient Absorption Spectra and Kinetics
by Arjun Krishnamoorthi, Negar Karpourazar, Keyvan Khosh Abady and Peter M. Rentzepis
Molecules 2026, 31(6), 939; https://doi.org/10.3390/molecules31060939 - 11 Mar 2026
Viewed by 465
Abstract
Oxygenic and anoxygenic photosynthesis are initiated through the absorption of light by chlorophyll and bacteriochlorophyll photosynthetic pigments, respectively, which function as light-harvesting (antenna) and redox pigments on the photosynthetic membrane that trap and convert the absorbed optical energy into chemical energy. While several [...] Read more.
Oxygenic and anoxygenic photosynthesis are initiated through the absorption of light by chlorophyll and bacteriochlorophyll photosynthetic pigments, respectively, which function as light-harvesting (antenna) and redox pigments on the photosynthetic membrane that trap and convert the absorbed optical energy into chemical energy. While several studies have characterized the ultrafast spectra, kinetics, and structures of the light-harvesting and reaction center complexes that contain the photosynthetic pigments, a detailed understanding of how the ultrafast excited-state dynamics vary across different photosynthetic pigments is lacking. Such information is critical in understanding the molecular mechanisms of both artificial and natural photosynthetic systems. In this study, we conducted ultrafast time-resolved absorption spectroscopy on chlorophyll and bacteriochlorophyll photosynthetic pigments at room temperature to directly compare the spectra and kinetics of their transient, excited electronic states formed following photon absorption. The recorded ultrafast spectral and kinetic data, spanning the femtosecond to sub-microsecond timescales, show interesting similarities and differences between these two distinct types of photosynthetic pigments. These experimental results help clarify the relationship between photosynthetic pigment structure and the resultant ultrafast processes in the oxygenic and anoxygenic photosynthetic reaction mechanisms. Full article
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21 pages, 2241 KB  
Article
DFT-Based Design and Characterization of Organic Chromophores Based on Symmetric Thio-Bridge Quinoxaline Push–Pull (STQ-PP) for Solar Cells
by Edwin Rivera, Alex Garavis, Juan Garcia, Oriana Avila and Ruben Fonseca
Molecules 2026, 31(6), 927; https://doi.org/10.3390/molecules31060927 - 11 Mar 2026
Viewed by 255
Abstract
Organic solar cells require molecular materials with broad absorption and proper energy-level alignment to maximize photon harvesting and charge transport; in this context, this work focuses on the computational design and characterization of π-conjugated push–pull chromophores, providing an integrated evaluation of their electronic, [...] Read more.
Organic solar cells require molecular materials with broad absorption and proper energy-level alignment to maximize photon harvesting and charge transport; in this context, this work focuses on the computational design and characterization of π-conjugated push–pull chromophores, providing an integrated evaluation of their electronic, thermodynamic, and optoelectronic properties for photovoltaic applications. The chromophores were optimized using DFT/ b3lyp/6-31g+(d,p) in Gaussian16, incorporating solvation effects through the CPCM model. Electronic, thermodynamic, and optical properties were investigated using DFT and TD-DFT/CAM-B3LYP/6-311+G(d,p), including the calculation of absorption and emission spectra, first hyperpolarizability, and two-photon absorption. The STQ-PP chromophores exhibit differentiated optoelectronic responses, with DTTQ-DPP-1 showing an energy gap of 0.82–0.86 eV, stabilized LUMO levels between −2.50 and −2.61 eV, high electronic polarizability, and optical absorption extended beyond 800 nm, favoring the harvesting of low-energy photons, whereas DTTQ-DPP displays a gap close to 2.70 eV and absorption predominantly localized in the UV region, associated with potentially inferior photovoltaic performance. Compared with commercial donor materials, DTTQ-DPP-1 exhibits a red-shifted absorption into the NIR and a smaller gap, indicating enhanced low-energy photon capture; its structural stability and increased rigidity further support its photovoltaic viability. Full article
(This article belongs to the Special Issue Advances in Dyes and Photochromics)
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13 pages, 2255 KB  
Article
TCAD-Based Investigation of a-GaOx UV Phototransistors
by Yiting Cheng, Minghang Lei, Junyan Ren, Huize Tang, Yufang Xie, Chengfu Xu, Hongfei Wu, Yuting Xiong, Lingyan Liang and Hongtao Cao
Coatings 2026, 16(3), 308; https://doi.org/10.3390/coatings16030308 - 2 Mar 2026
Viewed by 285
Abstract
Amorphous gallium oxide thin-film transistor photodetectors are promising for ultraviolet detection because of their wide bandgap and low dark current. Magnetron sputtering is compatible with low-temperature processing, but device performance is sensitive to sputtering conditions. Poor parameter choices can introduce oxygen vacancies and [...] Read more.
Amorphous gallium oxide thin-film transistor photodetectors are promising for ultraviolet detection because of their wide bandgap and low dark current. Magnetron sputtering is compatible with low-temperature processing, but device performance is sensitive to sputtering conditions. Poor parameter choices can introduce oxygen vacancies and interface charges, degrading optoelectronic performance. Here, a three-factor, three-level orthogonal design is used to vary sputtering power, Ar/O2 flow ratio, and film thickness. Nine device sets are fabricated and compared based on transfer characteristics and transient photocurrent–time (I-t) responses measured at a wavelength of 254 nm, with clear differences observed among process combinations. To identify the origin of these differences, representative samples with significant responsivity variations were modeled using TCAD. By fitting the simulated I-t curves to measured transients, the interface fixed charge density and defect-state densities were extracted, and the photon absorption distribution of different samples was analyzed. This analysis, from both defect and UV absorption perspectives, revealed the reasons for the differences in responsivity. The absorption coefficients at 254 nm measured by ellipsometry for the two samples were also compared, and the absorption trends observed in both the simulation and ellipsometry were consistent, confirming the accuracy of the simulation results. This work presents an integrated experimental and TCAD approach for process optimization and mechanistic analysis of a-GaOx TFT-PDs. Full article
(This article belongs to the Special Issue Recent Advances in Thin-Film Transistors: From Design to Application)
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11 pages, 3904 KB  
Article
Electrochemically Induced Modulation of Structural Coloration in a Hybrid Photonic System
by Hayata Shirai, Norihisa Kobayashi and Kazuki Nakamura
Physchem 2026, 6(1), 14; https://doi.org/10.3390/physchem6010014 - 2 Mar 2026
Viewed by 279
Abstract
Structural coloration has attracted significant attention as a concept for next-generation reflective displays and optical devices. It enables high optical stability and durability, appearing vivid and highly visible compared to conventional light-absorption systems. We present a novel hybrid light-reflecting device that integrates electrochromic [...] Read more.
Structural coloration has attracted significant attention as a concept for next-generation reflective displays and optical devices. It enables high optical stability and durability, appearing vivid and highly visible compared to conventional light-absorption systems. We present a novel hybrid light-reflecting device that integrates electrochromic materials with structural coloration to dynamically and reversibly modulate the reflected light. Experiments confirm that the electrochromic materials enable color modulation through redox reactions under an applied voltage, whereas photonic structures provide vivid, angle-dependent structural coloration based on interference or diffraction effects. The developed device can achieve multistage visual modulation by integrating structural coloration with electrochromic functionality. Further, by combining these two light-modulating mechanisms, our device offers enhanced functionality compared with conventional reflective systems. Full article
(This article belongs to the Section Electrochemistry)
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15 pages, 3284 KB  
Article
Atomic-Scale Engineering of Ge–Sb–Te Compounds: Ge Vacancies in Bulk GeSb4Te7 and Layer Sliding in GeSb2Te4 Monolayers
by Ruslan M. Meftakhutdinov, Renat T. Sibatov and Vyacheslav V. Svetukhin
Nanomaterials 2026, 16(5), 292; https://doi.org/10.3390/nano16050292 - 26 Feb 2026
Viewed by 293
Abstract
Phase-change materials of the Ge–Sb–Te (GST) system are promising for non-volatile memory and programmable photonics owing to their reversible amorphous–crystalline transitions. Among these materials, GeSb4Te7 stands out for its optimal balance of thermal stability, switching speed, and energy efficiency. The [...] Read more.
Phase-change materials of the Ge–Sb–Te (GST) system are promising for non-volatile memory and programmable photonics owing to their reversible amorphous–crystalline transitions. Among these materials, GeSb4Te7 stands out for its optimal balance of thermal stability, switching speed, and energy efficiency. The properties of GST materials are critically dependent on structural defects, particularly germanium vacancies that occur during synthesis and operation. Using density functional theory, we demonstrate that Ge vacancies and Ge–Sb intermixing significantly influence the electronic and optical properties of GeSb4Te7. Positive binding energies reveal vacancy clustering tendencies, which systematically reduce p-type degeneracy and widen the band gap (from 0.47 to 0.67 eV at a 2.7% vacancy concentration). Consequently, the metallic optical response in the visible range diminishes, as reflected in the less negative real dielectric function. Furthermore, we extend our investigation to the fundamental building block of this material system, the GeSb2Te4 monolayer. By studying controlled interlayer displacements of Ge and Te atoms in an otherwise stoichiometric slab, we elucidate the switching mechanism in the two-dimensional limit. The pristine monolayer exhibits semiconducting behavior with an indirect band gap of 0.74 eV, while layer sliding induces a semiconductor-to-metal transition accompanied by pronounced changes in the optical absorption spectrum. The asymmetric energy barrier (1.69 eV forward, 0.60 eV reverse) suggests favorable reversible switching via structural distortions alone, without requiring chemical modifications. The obtained results, spanning from defective bulk crystals to structurally distorted monolayers, are important for the targeted optimization of GST material properties in memory devices, optical elements, and emerging nanoscale phase-change applications. Full article
(This article belongs to the Section Nanophotonics Materials and Devices)
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27 pages, 4967 KB  
Review
Ozone Synthesis Based on Dielectric Barrier Discharge Coupled Catalyst: Research Status and Future Perspectives
by Meng Li, Li Xu, Lei Wang, Wei Zhang, Yang Yang, Zhen Wang, Dapeng Wu and Kai Jiang
Nanomaterials 2026, 16(4), 238; https://doi.org/10.3390/nano16040238 - 12 Feb 2026
Viewed by 429
Abstract
Efficient ozone synthesis has always been the pursuit of ozone workers and the foundation for the industrial application of ozone reactors. Recently, with continuous breakthroughs in materials and catalyst research, as well as the rapid development of advanced characterization technologies, introducing catalysts into [...] Read more.
Efficient ozone synthesis has always been the pursuit of ozone workers and the foundation for the industrial application of ozone reactors. Recently, with continuous breakthroughs in materials and catalyst research, as well as the rapid development of advanced characterization technologies, introducing catalysts into dielectric barrier discharge (DBD) to build a DBD–catalyst coupled system has developed into an advanced means of improving ozone synthesis and attracted widespread attention. This review aims to provide a systematic summary for the research status of the DBD–catalyst coupled system in the field of ozone synthesis. Firstly, the structure of DBD reactors (type and shape of the electrode, etc.), catalyst types and the coupling method of DBD and catalysts (such as catalyst packing, catalyst coating/film) for the DBD–catalyst coupled system are discussed. Subsequently, the relevant mechanisms involving plasma gas-phase reactions and gas–solid interface reactions for elevating discharge ozone synthesis through coupling catalysts with DBD are summarized and analyzed. Afterwards, the research status of the DBD–catalyst coupled system in the field of ozone synthesis is surveyed. At present, the optimal ozone synthesis performance of the reactor with packed catalyst in air plasma (γ-Al2O3 sphere) is 0.96 g/Nm3 and 103 g/kWh, and in oxygen plasma (SiO2 particle) is 130 g/Nm3 and 91 g/kWh, respectively. For the reactor coupled with a catalyst coating, the performance reaches 19.3 g/Nm3 and 320 g/kWh in oxygen plasma (TiO2). Then, advanced plasma parameter detection techniques (i.e., optical emission spectroscopy and two-photon absorption laser-induced fluorescence) are expatiated to observe the changes in plasma parameters within the discharge system and then provide strong support for further in-depth research and analysis of the enhancement mechanism of coupling catalysts on ozone synthesis. Finally, a short conclusion, together with the current challenges and future opportunities of the DBD–catalyst coupled system in improving ozone synthesis, are proposed. Full article
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18 pages, 5438 KB  
Article
Ultrafast NIR kHz and GHz Burst Laser Micro-Structuring of Polyimide Films
by Shuai Wang, Chiara Mischo, Walter Perrie, Jose Rajendran, Amin Ibrahim, Yin Tang, Patricia Scully, Dave Atkinson, Yue Tang, Matthew Bilton, Richard Potter, Laura Corner, Geoff Dearden and Stuart Edwardson
Photonics 2026, 13(2), 179; https://doi.org/10.3390/photonics13020179 - 11 Feb 2026
Viewed by 424
Abstract
An ultrafast laser system combined with an optical delay line allowed ablation and in-scription at 1 kHz and 1 GHz pulse burst within transparent polyimide films. The two-photon-induced absorption results in clean surface ablation, while inscription results in polymer decomposition, creating carbonised regions [...] Read more.
An ultrafast laser system combined with an optical delay line allowed ablation and in-scription at 1 kHz and 1 GHz pulse burst within transparent polyimide films. The two-photon-induced absorption results in clean surface ablation, while inscription results in polymer decomposition, creating carbonised regions within the polymer. Three pulse bursts at 1 GHz increased the observed coupling to the material significantly. Modified regions (with linewidths down to a few microns) were investigated using optical microscopy, white light interferometry, SEM and Raman spectroscopy, supporting the increasing carbon density relative to the pristine polymer. As depth of field was only a few microns at high NA, 3D micro-structuring was achieved. Polymer decomposition produces gaseous products, resulting in internal stress and thus affecting inscription fidelity. An inscribed subsurface electrode with dimensions of 5 mm × 0.3 mm × 3 μm connected to conducting vias had a resistance of R = 10.6 ± 0.2 kΩ, along with resistivity of ρ ~ 0.19 Ω cm; hence, it had DC conductivity, σ ~ 5.3 Scm−1. This conductivity is similar to that of bulk graphite and could well form the basis of future flexible sensors, demonstrating single-step 3D subsurface inscription of carbon or laser-induced graphene structures. Full article
(This article belongs to the Special Issue Ultrafast Optics: From Fundamental Science to Applications)
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12 pages, 943 KB  
Article
A Theoretical Investigation of the Linear and Nonlinear Optical Responses of Scandium- and Yttrium-Doped (sub-nm) Ag and Au Clusters
by Munish Sharma, Mukesh Jakhar, Ravindra Pandey and Shashi P. Karna
Materials 2026, 19(4), 678; https://doi.org/10.3390/ma19040678 - 10 Feb 2026
Viewed by 328
Abstract
We investigate the linear and nonlinear optical properties of (sub-nm) Ag6 and Au6 clusters doped with Sc and Y using time-dependent density functional theory. Both parent clusters have D3h ground-state geometries but exhibit noticeably different electronic structures; scalar-relativistic corrections in [...] Read more.
We investigate the linear and nonlinear optical properties of (sub-nm) Ag6 and Au6 clusters doped with Sc and Y using time-dependent density functional theory. Both parent clusters have D3h ground-state geometries but exhibit noticeably different electronic structures; scalar-relativistic corrections in Au6 induce significant s-d hybridization, resulting in larger HOMO-LUMO gaps and reduced one-photon absorption (OPA) cross-sections compared to Ag6. Two-photon absorption (TPA) peaks in the UV region show resonance enhancement via coupling with OPA-active states, with Ag6 having larger cross-sections than Au6. Doping with Sc and Y modifies the optical responses by breaking configurational symmetry and lifting HOMO degeneracies. ScAg5 and YAg5 energetically prefer planar configurations with higher dopant orbital contributions, while ScAu5 and YAu5 prefer non-planar configurations. This leads to blue-shifted, intensified OPA transitions and larger TPA cross-sections in doped clusters than in parent clusters. Doped Ag clusters exhibit a significantly stronger TPA response in the biologically relevant 1.8–2.0 eV (620–690 nm) spectral region for in vivo imaging. Furthermore, a higher degree of Sc(Y)-Au hybridization generates additional TPA pathways and also facilitates electronic transitions at 1064 nm, enhancing the first hyperpolarizability (β (−2ω; ω, ω)) for YAu5. Overall, the results show that these (sub-nm) Sc/Y-doped noble metal clusters are promising candidates for photonic and biomedical imaging applications. Full article
(This article belongs to the Special Issue Advancing Nanophotonic Materials: Fundamentals and Applications)
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21 pages, 3462 KB  
Article
Fe/57Fe-Metallacarboranes with Radiosensitizing Potential in Breast Cancer Cell Models: Comparative Study Between High- (60Co) and Low-Energy (57Co) Gamma Radiation Sources
by Salvatore Di Maria, Diogo M. Engrácia, Catarina I. G. Pinto, João C. Waerenborgh, Bruno J. C. Vieira, Pedro Santos, Teresa Pinheiro, Miquel Nuez-Martínez, António P. Matos, Filipa Mendes, Francesc Teixidor, Clara Viñas and Fernanda Marques
Pharmaceutics 2026, 18(2), 214; https://doi.org/10.3390/pharmaceutics18020214 - 9 Feb 2026
Viewed by 488
Abstract
Background: Radiosensitizers can be used to enhance tumor response and mitigate toxicity in healthy tissues during radiation therapy. This study investigates the radiosensitizing potential of the metallacarborane Fe/57Fe-ferrabisdicarbollide in SK-BR-3 and MDA-MB-231 breast cancer cells, using two distinct gamma-photon sources: high-dose [...] Read more.
Background: Radiosensitizers can be used to enhance tumor response and mitigate toxicity in healthy tissues during radiation therapy. This study investigates the radiosensitizing potential of the metallacarborane Fe/57Fe-ferrabisdicarbollide in SK-BR-3 and MDA-MB-231 breast cancer cells, using two distinct gamma-photon sources: high-dose 60Co (2.08 Gy) and low-dose 57Co (37.55 mGy, 57Fe Mössbauer effect). Methods: We evaluated cell viability and survival in 2D monolayer and 3D spheroid cultures, as well as the mechanism of cell death (ROS production, apoptosis or necrosis). Computational dosimetry was used to calculate the average absorbed dose. Results: In 2D models, both radiation sources induced reduced viability and increased ROS, with distinct cell death patterns dependent on the source (apoptosis or necrosis). Comparing 2D and 3D MDA-MB-231 models revealed that spheroid survival was significantly more impaired. The low-dose 57Co source caused a significant radiosensitization in MDA-MB-231 spheroids, dramatically impacting viability and survival. This effect is attributed to the Mössbauer effect, where the resonant absorption of 14.41 keV radiation by 57Fe leads to a massive, localized dose enhancement. The subsequent cascade of Auger and conversion electrons (local high LET) caused significantly greater cellular damage than sparse photon radiation. Conclusions: Fe/57Fe-ferrabisdicarbollide demonstrates a potent radiosensitizing effect depending on the cell model and the radiation source used. Crucially, the observed radiosensitization allows for the development of a new, more efficient cancer radiotherapy approach that can achieve therapeutic efficacy using a significantly lower radiation dose to the patient. This paves the way for safer and better-tolerated cancer treatments. Full article
(This article belongs to the Special Issue A New Generation of Metal Anticancer Drugs)
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14 pages, 1786 KB  
Article
Functionalized Benzoxazole–Pyrimidine Derivatives for Deep Bioimaging: A DFT Study of Molecular Architecture and One- and Two-Photon Absorption
by Edwin Rivera, Oriana Avila and Ruben Fonseca
Physchem 2026, 6(1), 8; https://doi.org/10.3390/physchem6010008 - 2 Feb 2026
Cited by 1 | Viewed by 456
Abstract
This study investigates how different substituents modulate the electronic structure and optical properties of seven derivatives of Pyrimidine-benzoxazole (FB.01) in DMSO, aiming to optimize their performance as deep bioimaging probes. The π-conjugated FB.01 core was functionalized with methyl, phenyl, N-oxide, exocyclic phenyl, carboxyl, [...] Read more.
This study investigates how different substituents modulate the electronic structure and optical properties of seven derivatives of Pyrimidine-benzoxazole (FB.01) in DMSO, aiming to optimize their performance as deep bioimaging probes. The π-conjugated FB.01 core was functionalized with methyl, phenyl, N-oxide, exocyclic phenyl, carboxyl, N(OH)2, and pyridine. Geometry optimizations were performed using DFT (B3LYP/6-311+G(d,p) with SMD), followed by analysis of frontier orbitals, electronegativity, hardness, and total energy. TD-DFT and the Sum-Over-States approach simulated molar absorptivity spectra and two-photon absorption cross-sections. Results show that minor torsions influence optical responses: the FB.01 skeleton remains nearly planar, though substituents alter π-overlap and shift the LUMO, while the HOMO stays at −7.65 eV. N-oxide and carboxyl groups stabilize the LUMO, narrowing the energy gap (down to 5.20 eV in FB.04 and 6.07 eV in FB.06), whereas methyl widens it (6.38 eV). All compounds preserve a strong UV-band; conjugation increases absorptivity, and FB.04 exhibits a 31 nm red-shift. TPA grows with conjugation and peaks dramatically in FB.04 (23 GM), surpassing other derivatives. These findings highlight three design principles: strong acceptors like N-oxide effectively lower the LUMO and enhance TPA; additional aromatic rings boost one-photon absorption; and carboxyl or N(OH)2 groups finely tune polarity without disrupting planarity. Full article
(This article belongs to the Section Theoretical and Computational Chemistry)
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13 pages, 3049 KB  
Article
Transient Nonlinear Absorption and Optical Limiting Performance of Bithiophenes Derivatives in Near-Infrared Region
by Shuting Li, Yu Chen, Tianyang Dong, Wenfa Zhou, Xingzhi Wu, Li Jiang, Jidong Jia, Junyi Yang, Zhongguo Li and Yinglin Song
Photonics 2026, 13(2), 136; https://doi.org/10.3390/photonics13020136 - 30 Jan 2026
Viewed by 451
Abstract
Organic photovoltaic materials and nonlinear optical materials share inherent commonalities in molecular characteristics—such as strong light absorption, high charge carrier mobility, and tunable energy levels. Therefore, this study selects a bithiophene-fused ring system with photovoltaic application potential as the research subject. Using TTTTB6-2CHO [...] Read more.
Organic photovoltaic materials and nonlinear optical materials share inherent commonalities in molecular characteristics—such as strong light absorption, high charge carrier mobility, and tunable energy levels. Therefore, this study selects a bithiophene-fused ring system with photovoltaic application potential as the research subject. Using TTTTB6-2CHO (TB1) and IDTTB6-2CHO (TB2) as comparative molecules, their nonlinear optical properties in the near-infrared region were systematically investigated. Transient absorption spectroscopy results demonstrate that TB1 exhibits strong and persistent excited-state absorption within the spectral range of 650–900 nm, endowing it with excellent two-photon absorption performance (a cross-section of up to 5591 GM at 650 nm) and an ultralow optical limiting threshold (0.00147 J/cm2 under 800 nm femtosecond laser irradiation). The findings of this study not only confirm the feasibility of developing nonlinear optical materials from photovoltaic candidate molecules but also highlight the effectiveness of the “thiophene-for-benzene substitution” strategy in significantly enhancing optical nonlinearity. These results provide valuable design principles for the development of multifunctional organic optoelectronic materials, particularly for application scenarios such as laser protection. Full article
(This article belongs to the Special Issue Emerging Trends in Photodetector Technologies)
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1 pages, 136 KB  
Correction
Correction: Spiegel, M. Two–Photon Absorption Properties and Structure–Property Relationships of Natural 9,10–Anthraquinones: A Curated RI–CC2 Dataset. Int. J. Mol. Sci. 2026, 27, 87
by Maciej Spiegel
Int. J. Mol. Sci. 2026, 27(2), 1084; https://doi.org/10.3390/ijms27021084 - 22 Jan 2026
Cited by 1 | Viewed by 172
Abstract
In the original publication [...] Full article
(This article belongs to the Special Issue Molecular Modeling in Pharmaceutical Sciences)
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