2026-06-20T09:48:53Z https://api.figshare.com/v2/oai

oai:figshare.com:article/32747300 2026-06-20T00:00:00Z category_1 category_4 category_7 category_21 category_915 portal_63 item_type_6 month_year_06_2026

Modeling Xanthophyll Excited States via Cost-Effective Quantum Chemistry methods and Property-Based Diabatization Amanda Arcidiacono (18462509) Valentino Martini (24247700) Lorenzo Cupellini (1562617) Laura Pedraza-González (3217155) Biophysics Biochemistry Medicine Biotechnology Physical Sciences not elsewhere classified understanding xanthophyll photophysics photosynthetic light harvesting offers practical guidance length alternation coordinate fomo – ci ionic configurations induced remarkably consistent description mpd framework enables lying excited states consistent framework ionic 1b excited states accurate description work establishes u < structural distortions state lies state character representative set remaining differences reference spin multireference character g </ extended π environmental effects electronic structure direct comparison correlation functional calculations suggest biological systems based diabatization Xanthophyll carotenoids play essential roles in photosynthetic light harvesting and photoprotection in biological systems, yet the accurate description of their excited states at a feasible computational cost remains challenging due to their extended π-conjugation and multireference character. Here, we compare the DFT/MRCI, FOMO–CI, and mixed-reference spin-flip TDDFT (MRSF-TDDFT) descriptions of the excited states for a representative set of xanthophylls. We analyze vertical excitation energies and potential energy profiles along the bond-length alternation coordinate, adopting a multiple-property-based diabatization (MPD) scheme to consistently characterize electronic states across methods. We find a remarkably consistent description of the low-lying excited states and their potential energy curves across the methods. DFT/MRCI and the semiempirical FOMO–CI exhibit closely aligned behavior across xanthophylls, while the performance of MRSF-TDDFT depends on the choice of exchange-correlation functional. Overall, our calculations suggest that the covalent 2Ag– state lies below the ionic 1Bu+ at the Franck–Condon point. Our analysis provides general insight into the electronic structure of xanthophylls, including the interplay between covalent and ionic configurations induced by structural distortions and environmental effects. The MPD framework enables a direct comparison of state character, highlighting the similarities between methods and clarifying the origin of remaining differences. This work establishes a consistent framework for understanding xanthophyll photophysics and offers practical guidance for modeling their excited states with cost-effective methods. 2026-06-20T00:00:00Z Text Journal contribution 10.1021/acs.jctc.6c00637.s001 https://figshare.com/articles/journal_contribution/Modeling_Xanthophyll_Excited_States_via_Cost-Effective_Quantum_Chemistry_methods_and_Property-Based_Diabatization/32747300 CC BY-NC 4.0

oai:figshare.com:article/32747297 2026-06-20T00:00:00Z category_1 category_4 category_8 category_12 category_21 category_24 category_46 category_146 category_734 category_873 portal_63 item_type_6 month_year_06_2026

Engineering Oxidation-Responsive Polymeric Self-Assembled Nanoreactors for Enhanced Reactive Oxygen Species (ROS) Scavenging Ying Yang (24175) Suzhen Wang (163752) Yuzhe Ma (21222683) Delong Yang (8783270) Xingchen Li (5844116) Xiaoxiao Li (195315) Hailong Che (3694213) Biophysics Biochemistry Microbiology Cell Biology Biotechnology Evolutionary Biology Immunology Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified vivo assessments demonstrate responsive polymeric self oxidative stress mitigation oa ), offering harsh external microenvironments encapsulated superoxide dismutase responsive polymeric nanoreactors assembled vesicular architectures synergistic ros elimination 2 </ sub assembled nanoreactors upon stimulation thereby triggering therapeutic outcomes substantially enhanced severely restricts scavenging performance scavenging enzyme related diseases rational design potential applications membrane permeability intrinsic stability highly susceptible catalytic activity cat catalyzes cat ). biocompatible platform Enzyme-enabled biocatalysis demonstrates potent reactive oxygen species (ROS) scavenging performance for oxidative stress mitigation. However, the intrinsic stability and catalytic activity of enzymes are highly susceptible to harsh external microenvironments, which severely restricts their potential applications. Herein, we report the rational design of oxidation-responsive polymeric nanoreactors through encapsulating enzymes within self-assembled vesicular architectures, namely, polymersomes. Upon stimulation with ROS, the membrane permeability of the polymersomes is substantially enhanced, thereby triggering the activation of the encapsulated superoxide dismutase (SOD) and catalase (CAT). Specifically, SOD efficiently scavenges superoxide anions (•O2–) while CAT catalyzes the decomposition of H2O2, enabling sequential and synergistic ROS elimination. Both in vitro and in vivo assessments demonstrate that these oxidation-responsive polymersome nanoreactors significantly improve the therapeutic outcomes for osteoarthritis (OA), offering a versatile and biocompatible platform for the treatment of inflammation-related diseases. 2026-06-20T00:00:00Z Text Journal contribution 10.1021/acs.biomac.6c00697.s001 https://figshare.com/articles/journal_contribution/Engineering_Oxidation-Responsive_Polymeric_Self-Assembled_Nanoreactors_for_Enhanced_Reactive_Oxygen_Species_ROS_Scavenging/32747297 CC BY-NC 4.0

oai:figshare.com:article/32747249 2026-06-20T00:00:00Z category_1 category_4 category_8 category_13 category_14 category_21 category_64 category_69 category_132 category_133 category_135 category_734 category_873 portal_63 item_type_6 month_year_06_2026

Dynamics and Mechanism of Photoenzymatic Dehalogenation Reactions through Electron-Transfer Bifurcation Xinxin Zhang (309944) Yi Sun (118759) Nichang Xue (19823004) Zhibo Yao (3630670) Jun Li (6494) Bohan Li (4869760) Xiaodan Cao (694869) Lijuan Wang (143209) Xiankun Li (5726729) Dongping Zhong (1310607) Biophysics Biochemistry Microbiology Genetics Molecular Biology Biotechnology Cancer Inorganic Chemistry Infectious Diseases Plant Biology Computational Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified substituent position effects substituent position effect neighboring carbonyl group transfer bifurcation light generate acyl radicals direct hopping results direct hopping leads photoinduced electron transfer c – x photoenzymatic dehalogenation reactions direct tunneling et direct hopping c – direct tunneling either transfer photoenzymatic catalysis former leads dehalogenative reactions acyl halides dehalogenation reactions two pathways substrates bifurcates substrate orientation structural configuration reaction channel promising route pathways lead molecular simulations mechanistic studies latter forms largely limited lactate monooxygenase halogenated substrates halogenated ones flavoenzymes offers flavin semiquinone finding contrasts engineering flavoenzymes engineer flavoenzymes docking indicate current applications conventional understandings broader applications bonding networks Light-induced dehalogenation by flavoenzymes offers a promising route to generate acyl radicals in photoenzymatic catalysis, but current applications are largely limited to α-acyl halides. Mechanistic studies are needed to understand this substituent position effect to engineer flavoenzymes for broader applications. Here, we elucidate the ultrafast dynamics of photoinduced electron transfer (ET) and dehalogenation reactions in lactate monooxygenase (LMO) with α-, β-, and γ-acyl halides. We found that the ET from the excited reduced flavin cofactor (FMNH–*) to the substrates bifurcates into two pathways: direct tunneling to the C–X (X = Cl, Br) bond or direct hopping to the neighboring carbonyl group. The former leads to instantaneous dehalogenation; the latter forms an anionic (C–O–) radical that can either transfer the electron to the halogen for dehalogenation or undergo nonproductive back ET (BET). This finding contrasts with conventional understandings that the direct tunneling ET to the halogen atom is the only reaction channel. For α-halogenated substrates, both pathways lead to a dehalogenation reaction. For β-halogenated ones, direct tunneling causes effective dehalogenation and direct hopping leads to a futile BET. For γ-halogenated ones, direct tunneling is negligible and direct hopping results in BET. After dehalogenation, the resulting acyl radical bonds with flavin semiquinone (FMNH•) to form the photoproduct. Molecular simulations and docking indicate that these outcomes are governed by substrate orientation, structural configuration, and hydrogen-bonding networks. This bifurcating ET mechanism explains the substituent position effects on reactivity and provides a framework for engineering flavoenzymes for dehalogenative reactions. 2026-06-20T00:00:00Z Text Journal contribution 10.1021/jacs.6c03130.s001 https://figshare.com/articles/journal_contribution/Dynamics_and_Mechanism_of_Photoenzymatic_Dehalogenation_Reactions_through_Electron-Transfer_Bifurcation/32747249 CC BY-NC 4.0

oai:figshare.com:article/32747246 2026-06-20T00:00:00Z category_4 category_13 category_14 category_133 category_135 category_272 category_734 category_873 portal_63 item_type_6 month_year_06_2026

Transcriptional Knockdown of GGPPS Increases Cellular FPP Availability and Heterologous Sesquiterpene Production in the Green Microalga Chlamydomonas reinhardtii Merve Saudhof (24247676) Marie Beretz (24247679) Lina Inkmann (24247682) Yi Tong Cheah (24247685) Marion Ringel (9745072) Wolfgang Hübner (5721812) Thomas Brück (5320922) Olaf Kruse (190548) Thomas Baier (5721809) Biochemistry Genetics Molecular Biology Plant Biology Computational Biology Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified various sesquiterpene synthases nootkatensis valencene synthase heterologous terpenoid bioproduction geranylgeranyl pyrophosphate synthase heterologous sesquiterpene production stable knockdown mutants specific valencene production ggpps promoter region essential gene expression increased isopentenyl diphosphate patchoulol production transcriptional knockdown specific bisabolene dimethylallyl diphosphate using cas9 transcriptional silencing transcriptional complex total chlorophyll successfully disturbed study describes selection marker results demonstrate precursor pools mediated integration dependent tuning dependent reductions chlamydomonas reinhardtii carotenoid contents based approach This study describes a genome-editing-based approach for transcriptional silencing of geranylgeranyl pyrophosphate synthase (GGPPS) expression in Chlamydomonas reinhardtii to investigate cellular farnesyl pyrophosphate (FPP) availability and to redirect isoprenoid precursors toward sesquiterpene biosynthesis. Using Cas9-mediated integration of a selection marker into the GGPPS promoter region, the assembly of the transcriptional complex was successfully disturbed. Two independent editing events resulted in stable knockdown mutants with position-dependent reductions in GGPPS expression, and the stronger knockdown caused decreases in total chlorophyll and carotenoid contents and increased isopentenyl diphosphate (IPP) and dimethylallyl diphosphate (DMAPP) precursor pools in the chloroplast without impairing cell viability. Overexpression of various sesquiterpene synthases was used to assess the impact on heterologous terpenoid bioproduction, and specific bisabolene and patchoulol production were increased by more than 2-fold. Expression of the C. nootkatensis valencene synthase in combination with a heterologous farnesyl pyrophosphate synthase resulted in a 10.9-fold increase in specific valencene production. These results demonstrate that transcriptional interference via targeted DNA integration enables robust, position-dependent tuning of essential gene expression. 2026-06-20T00:00:00Z Text Journal contribution 10.1021/acssynbio.6c00033.s001 https://figshare.com/articles/journal_contribution/Transcriptional_Knockdown_of_GGPPS_Increases_Cellular_FPP_Availability_and_Heterologous_Sesquiterpene_Production_in_the_Green_Microalga_Chlamydomonas_reinhardtii/32747246 CC BY-NC 4.0

oai:figshare.com:article/32747243 2026-06-20T00:00:00Z category_1 category_4 category_8 category_21 category_133 category_873 category_915 portal_63 item_type_6 month_year_06_2026

Synthesis, Characterization, and Application of a Novel Polystyrene-Supported Brønsted-Acidic Ionic Liquid as an Efficient and Reusable Catalyst in Microwave-Assisted Groebke–Blackburn–Bienaymé Multicomponent Reaction Nicolas S. Anjos (24247664) Daniel P. Marques (24247667) Sandy J. Coutinho (24247670) Fabiana S. F. Borges (24247673) Ana Santos (310027) Peter Licence (1635556) Luiz S. Longo (2496379) Biophysics Biochemistry Microbiology Biotechnology Plant Biology Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified six consecutive cycles ray photoelectron spectroscopy im ][ otf acidic ionic liquid h )< sup 4 </ sup recyclable heterogeneous catalyst heterogeneous catalyst could gbb model reactions g ., imidazo 150 ° c 4 </ sub 3 </ sub 1 h b </ sustainable catalyst reusable catalyst xps ). thermogravimetric analysis supported brønsted starting aminoazole significant loss sem ), results demonstrated reaction cycle ps -[( optimized conditions multicomponent reaction merrifield resin medicinal chemistry fused heterocycles fully characterized excellent yields easily recovered diverse library corresponding products catalytic activity benzo [< based heterocycles >] thiazoles Herein, we report a novel synthesis of the polymer-supported Brønsted-acidic ionic liquidPS-[(SO3H)4C4Im][OTf]as an efficient and recyclable heterogeneous catalyst for the Groebke–Blackburn–Bienaymé (GBB) multicomponent reaction. The catalyst was synthesized from Merrifield resin (polystyrene) and fully characterized by thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). Its catalytic activity was then evaluated in GBB model reactions, with the optimal conditions determined using 50 mg mmol–1 of PS-[(SO3H)4C4Im][OTf] in ethanol as solvent under microwave heating at 150 °C for 1 h. A diverse library of imidazo-fused heterocycles (e.g., imidazo[1,2-a]pyridines, imidazo[2,1-b]thiazoles, and benzo[d]imidazo[2,1-b]thiazoles) was synthesized using the optimized conditions and the corresponding products were obtained in moderate to excellent yields (34–91%), depending on the starting aminoazole. Furthermore, the heterogeneous catalyst could be easily recovered by filtration after each reaction cycle and reused for up to six consecutive cycles with no significant loss of integrity as well as catalytic activity (average yield 86 ± 3.5%). These results demonstrated the potential of this polymer-supported Brønsted-acidic ionic liquid as a sustainable catalyst for acid-catalyzed multicomponent reactions applied to the synthesis of nitrogen-based heterocycles of interest in Medicinal Chemistry. 2026-06-20T00:00:00Z Text Journal contribution 10.1021/acsomega.6c03507.s001 https://figshare.com/articles/journal_contribution/Synthesis_Characterization_and_Application_of_a_Novel_Polystyrene-Supported_Br_nsted-Acidic_Ionic_Liquid_as_an_Efficient_and_Reusable_Catalyst_in_Microwave-Assisted_Groebke_Blackburn_Bienayme_Multicomponent_Reaction/32747243 CC BY-NC 4.0

oai:figshare.com:article/32747222 2026-06-20T00:00:00Z category_4 category_7 category_16 category_19 category_46 category_64 category_135 category_873 portal_63 item_type_6 month_year_06_2026

Cell-Resolved Mass Spectrometry Imaging Integrated with Isotope Tracing Elucidates Macrophage Polarization-Specific Metabolic Reprogramming Min Li (12799) Junjie Ge (1489708) Bangzhen Ma (16879476) Shiping Chen (566714) Hongya Zhao (34435) Mengxuan Li (8558715) Xiutong Zhang (23663827) Junwen Shi (311261) Xiao Wang (19312) Panpan Chen (307628) Quanbo Wang (1624480) Chenglong Sun (4059043) Biochemistry Medicine Physiology Pharmacology Immunology Cancer Computational Biology Chemical Sciences not elsewhere classified stable isotope tracing open new avenues findings collectively demonstrate exert dual functions complex biological environments assisted laser desorption pi ), phosphatidylserine pe ), phosphatidylinositol pa ), compared promoting m2 phenotypes newly labeled phospholipids maldi )- msi resolved metabolic crosstalk phospholipid metabolic pathway mediated antitumor immunity ps ), antitumor immunity resolved matrix phospholipid metabolism metabolic tracers metabolic states metabolic features m2 macrophages antitumor function antitumor efficacy tumoricidal m1 sustaining macrophage situ </ significantly impaired pivotal regulators phosphatidic acid pharmacological inhibition key enzyme integrated approach including phosphatidylethanolamine functional importance closely linked Tumor-associated macrophages, pivotal regulators of antitumor immunity, exert dual functions through their tumoricidal M1 and tumor-promoting M2 phenotypes, which are closely linked to their metabolic states. While conventional mass spectrometry imaging (MSI) can characterize the metabolic features of macrophages, it fails to capture dynamic metabolic activity and real-time substrate utilization within individual cells. In this research, we present an integrated approach that couples cell-resolved matrix-assisted laser desorption/ionization (MALDI)-MSI with stable isotope tracing to visualize dynamic metabolic heterogeneity across individual macrophage phenotypes in situ. Using isotopically labeled fatty acids as metabolic tracers, we revealed that M1 macrophages exhibit significantly enhanced synthesis of phospholipids, including phosphatidylethanolamine (PE), phosphatidylinositol (PI), phosphatidylserine (PS), and phosphatidic acid (PA), compared to M2 macrophages, highlighting a polarization-specific metabolic signature linked to their antitumor function. Moreover, we observed that coculture with tumor cells markedly downregulated the levels of newly labeled phospholipids in M1 macrophages. Critically, the pharmacological inhibition of cPLA2, a key enzyme in the phospholipid metabolic pathway, significantly impaired the antitumor efficacy of M1 macrophages. These findings collectively demonstrate the functional importance of phospholipid metabolism in sustaining macrophage-mediated antitumor immunity. We envision that this spatially resolved metabolic tracing strategy will open new avenues for investigating cell-resolved metabolic crosstalk in complex biological environments. 2026-06-20T00:00:00Z Text Journal contribution 10.1021/acs.analchem.6c02192.s001 https://figshare.com/articles/journal_contribution/Cell-Resolved_Mass_Spectrometry_Imaging_Integrated_with_Isotope_Tracing_Elucidates_Macrophage_Polarization-Specific_Metabolic_Reprogramming/32747222 CC BY-NC 4.0

oai:figshare.com:article/32747219 2026-06-20T00:00:00Z category_1 category_4 category_7 category_21 category_132 category_146 category_734 category_873 category_931 portal_63 item_type_6 month_year_06_2026

NiFe2O4/Carbon Black Nanocomposite-Based Strip Sensor for the Selective Electrochemical Recognition of Bisphenol A and 2‑Nitrophenol Suman Mondal (1777675) Jasleen K. Bhatia (24247661) Ayan Roy (767372) Sourav Ghosh (184217) Shirsendu Mitra (3603146) Pradip K. Maji (2390551) Kalisadhan Mukherjee (3617099) Biophysics Biochemistry Medicine Biotechnology Infectious Diseases Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified techniques remain scarce selective electrochemical recognition predict unknown concentrations emerging contaminants responsible enhanced sensing performance cb – nf phase formation behavior although onsite detection based working electrode sensing responses obtained >- nitrophenol (< portable strip electrode based strip sensor 4 - np widely used term stability structural features soil quality signal transduction resin industries present work phenolic pollutants multiple analytes intensive methodologies highly important held applications conventional three commercial viability active nfo 53 μm 16 μm 1 μm Bisphenol-A (BPA) and ortho-nitrophenol (o-NP) are widely used in dye, rubber, plastic, and resin industries and recognized as emerging contaminants responsible for the degradation of water and soil quality. Although onsite detection of these phenolic pollutants is highly important, such techniques remain scarce; consequently, samples are predominantly analyzed using laboratory-intensive methodologies. In the present work, we report the development of a simple, low-cost, and highly sensitive carbon black–NiFe2O4 (CB–NF) nanocomposite-based working electrode for a conventional three-electrode system and a portable strip sensor capable of detecting both BPA and o-NP at different applied threshold voltages, with detection limits of 0.02 μM for BPA and 0.1 μM for o-NP for a conventional three-electrode and 0.53 μM for BPA and 2.16 μM for o-NP for the portable strip electrode, respectively. The prepared CB–NF composite has been characterized in terms of their phase formation behavior and structural features to understand the sensing behavior. The enhanced sensing performance of CB–NF is attributed to the interaction between redox-active NFO and conductive CB, which facilitates efficient analyte reception and signal transduction. The concentration-dependent sensing response obtained at the respective threshold voltages demonstrates linear variation enabling the sensor to predict unknown concentrations of o-NP and BPA. The obtained repeatability, long-term stability, and selectivity of the developed electrode are appropriate for commercial viability. The sensing responses obtained by the strip sensor for detecting BPA and o-NP are further classified using machine learning algorithms for making it suitable for hand-held applications. This approach offers valuable insights toward the development of a sensitive, low-cost dual electrochemical sensing platform for the simultaneous detection of multiple analytes. 2026-06-20T00:00:00Z Text Journal contribution 10.1021/acsanm.6c01222.s001 https://figshare.com/articles/journal_contribution/NiFe_sub_2_sub_O_sub_4_sub_Carbon_Black_Nanocomposite-Based_Strip_Sensor_for_the_Selective_Electrochemical_Recognition_of_Bisphenol_A_and_2_Nitrophenol/32747219 CC BY-NC 4.0

oai:figshare.com:article/32747215 2026-06-20T00:00:00Z category_1 category_4 category_7 category_12 category_13 category_14 category_62 category_64 category_146 category_873 category_915 portal_63 item_type_6 month_year_06_2026

Beyond Color: Hybrid Vibrational–Electronic Broadband Coherent Anti-Stokes Raman Scattering for Molecularly Informed Digital Pathology Paul Ebersbach (4420426) Jayakrupakar Nallala (337419) Neil Shepherd (411512) Nick Stone (9669657) Julian Moger (807263) Biophysics Biochemistry Medicine Cell Biology Genetics Molecular Biology Marine Biology Cancer Space Science Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified unlock archival repositories resolves subnuclear domains readable spectral features nonpigmented contributions attributable mixing contributions arising infrared microscopy due feasibility demonstration rather broadband coherent anti breast tissue microarrays associated resonant features associated nuclear shrinkage resulting spectra encode invasive lobular carcinoma stokes raman scattering conventional spontaneous raman quantitative molecular information molecular phenotyping like spectra ductal carcinoma retrieved raman coupled raman wise wavenumber substrate interference shift mapping separate hemalum processing reagents modulated four level discrimination idc ), hybrid response highlights necrosis enabled histopathology e slides clinical validation beyond color active vibrations We demonstrate that broadband coherent anti-Stokes Raman scattering (BCARS) on hematoxylin and eosin (H&E)-stained tissue generates a hybrid vibrational–electronic spectroscopic contrast arising from coupled Raman-active vibrations and chromatin–hematoxylin electronic resonances. This hybrid response, inaccessible to conventional spontaneous Raman or infrared microscopy due to fluorescence and substrate interference, transforms routine histology slides into sources of quantitative molecular information. The resulting spectra encode both Raman-active vibrations and resonance-modulated four-wave-mixing contributions arising from hemalum–chromatin interactions, thereby linking histological color contrast to quantitative, machine-readable spectral features. In breast tissue microarrays, we show (i) pixel-wise wavenumber-shift mapping that resolves subnuclear domains and highlights necrosis-associated nuclear shrinkage; (ii) phase-retrieved Raman-like spectra that separate hemalum-associated resonant features from nonpigmented contributions attributable to processing reagents; and (iii) nucleus-level discrimination of ductal carcinoma in situ (DCIS), invasive ductal carcinoma (IDC), and invasive lobular carcinoma (ILC) using a PCA–LDA workflow. This study is a feasibility demonstration rather than a clinical validation, but establishes electronically enhanced BCARS on routine H&E slides as a route to unlock archival repositories for molecular phenotyping and AI-enabled histopathology. 2026-06-20T00:00:00Z Text Journal contribution 10.1021/acs.analchem.6c01408.s001 https://figshare.com/articles/journal_contribution/Beyond_Color_Hybrid_Vibrational_Electronic_Broadband_Coherent_Anti-Stokes_Raman_Scattering_for_Molecularly_Informed_Digital_Pathology/32747215 CC BY-NC 4.0

oai:figshare.com:article/32747167 2026-06-19T00:00:00Z category_1 category_4 category_12 category_39 category_46 category_272 category_873 category_915 portal_63 item_type_6 month_year_06_2026

Neutron Scattering Reveals a Dynamic Surface Equilibrium on l‑α-Lecithin Functionalized CsPbBr3 Nanocrystals Jan Wahl (12866755) Ivan Zaluzhnyy (1599025) Sylvain Prevost (1270212) Lionel Porcar (1268217) Christian Beck (1270851) Olga Matsarskaia (2898278) Tobias Unruh (1464085) Ezzeldin Metwalli (1236036) Frank Schreiber (1314027) Marcus Scheele (1467817) Tilo Seydel (1360860) Biophysics Biochemistry Cell Biology Ecology Immunology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified nuclear magnetic resonance neutron scattering reveals liquid toluene suspensions complementary scattering techniques lecithin functionalized cspbbr lecithin ligand relative dynamic surface equilibrium ligand surface density 3 </ sub coexisting ligand micelles l ‑ α lecithin ligands dynamic nature zwitterionic ligand surface chemistry nc surface ligand binding solution structure results highlight mass diffusion lateral diffusion extraordinary binding distinct self diffusive dynamics diffusion coefficients Cesium lead bromide perovskite nanocrystals (NCs) covered with lecithin ligands in liquid toluene suspensions were investigated with a range of complementary scattering techniques and nuclear magnetic resonance to reveal their surface chemistry, solution structure, and diffusive dynamics. Distinct self-diffusion coefficients were determined and analyzed, namely the center-of-mass diffusion of the NCs and of coexisting ligand micelles, as well as the lateral diffusion of the l-α-lecithin ligand relative to the NC surface and within the micelles. We find a dynamic surface equilibrium, represented by a tunable lateral diffusion coefficient dependent on the ligand surface density. This phenomenon can be rationalized by the extraordinary binding of this zwitterionic ligand and its ability to bind via two different binding sites. These results highlight the dynamic nature of the ligand binding to lead halide perovskite NCs. 2026-06-19T00:00:00Z Text Journal contribution 10.1021/acs.nanolett.6c01347.s001 https://figshare.com/articles/journal_contribution/Neutron_Scattering_Reveals_a_Dynamic_Surface_Equilibrium_on_l_-Lecithin_Functionalized_CsPbBr_sub_3_sub_Nanocrystals/32747167 CC BY-NC 4.0

oai:figshare.com:article/32747164 2026-06-19T00:00:00Z category_7 category_14 category_21 category_64 category_146 category_734 category_811 category_873 category_915 portal_63 item_type_6 month_year_06_2026

Bayesian Optimization–Driven Design of Hydrogen Concentration in A‑Si/H Multilayers for Silicon Heterojunction Solar Cells Soma Kondo (24247654) Yasuyoshi Kurokawa (11998150) Kentaro Kutsukake (11476836) Takahiro Ozawa (2982960) Markus Wilde (2801602) Katsuyuki Fukutani (1503670) Shohei Fukaya (23167478) Noritaka Usami (11998153) Medicine Molecular Biology Biotechnology Cancer Space Science Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified physically meaningful parameter hydrogenated amorphous silicon combines physical insight box search method varying hydrogen concentration hydrogen concentration plays treating bayesian optimization h passivation structure hydrogen concentration bayesian optimization optimization approach wide range systematic investigation results demonstrate representative example proposed approach process parameters practical framework passivation layers optimize due large number interfacial passivation inherently challenging h multilayers first conducted film quality explicitly incorporated experimental design critical role coupled effects control variable comparative experiment Multilayer thin-film passivation structures provide high design flexibility but are inherently challenging to optimize due to the large number of process parameters and their coupled effects. In hydrogenated amorphous silicon (i-a-Si/H) passivation layers, hydrogen concentration plays a critical role in interfacial passivation and film quality, making it a physically meaningful parameter for systematic investigation. In this study, a three-layer i-a-Si/H passivation structure was examined as a representative example to verify an optimization approach that combines physical insight with Bayesian optimization. Rather than treating Bayesian optimization as a black-box search method, hydrogen concentration was explicitly incorporated into the experimental design. A comparative experiment was first conducted on the interfacial layer by varying hydrogen concentration over a wide range, followed by Bayesian optimization of the upper layers using hydrogen flow rate as the control variable. The results demonstrate that a graded hydrogen concentration profile is effective for passivation and validate the proposed approach as a practical framework for optimizing multilayer thin films. 2026-06-19T00:00:00Z Text Journal contribution 10.1021/acsami.6c01687.s001 https://figshare.com/articles/journal_contribution/Bayesian_Optimization_Driven_Design_of_Hydrogen_Concentration_in_A_Si_H_Multilayers_for_Silicon_Heterojunction_Solar_Cells/32747164 CC BY-NC 4.0 eyJtZXRhZGF0YVByZWZpeCI6ICJvYWlfZGMiLCAidmVyYiI6ICJMaXN0UmVjb3JkcyIsICJvYWlfaGFuZGxlciI6IHRydWUsICJpbnN0aXR1dGlvbl9pZCI6IDYzLCAicGFnZSI6IDIsICJ4Q3Vyc29yIjogIklsc3hOemd4T1RJNE1UazVNREF3TENBek1qYzBOekUyTkYwaS5LVzY2clZCOERMOGd1X0lncmRMdHBnZTIzZm8iLCAiZXhwaXJhdGlvbiI6ICIyMDI2LTA2LTIwIDEwOjQ4OjUzIn0=