Simulating the irreversible quantum dynamics of exciton- and electron-transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the surrounding environment, it is necessary to include infinite environmental degrees of freedom in the simulation. Because the capabilities of full quantum dynamics simulations that include the surrounding molecular degrees of freedom are limited, employing a system-bath model is a practical approach. In such a model, the dynamics of excitons or electrons are described by a system Hamiltonian, while the other degrees of freedom that arise from the environmental molecules are described by a harmonic oscillator bath (HOB) and system-bath interaction parameters. By extending on a previous study of molecular liquids [ J. Chem. Theory Comput. 2020, 16, 2099], here, we construct a system-bath model for exciton- and electron-transfer problems by means of a machine learning approach. We determine both the system and system-bath interaction parameters, including the spectral distribution of the bath, using the electronic excitation energies obtained from a quantum mechanics/molecular mechanics (QM/MM) simulation that is conducted as a function of time. Using the analytical expressions of optical response functions, we calculate linear and two-dimensional electronic spectra (2DES) for indocarbocyanine dimers in methanol. From these results, we demonstrate the capability of our approach to elucidate the nonequilibrium exciton dynamics of a quantum system in a nonintuitive manner.Aminofutalosine synthase (MqnE) is a radical SAM enzyme that catalyzes the conversion of 3-((1-carboxyvinyl)oxy)benzoic acid to aminofutalosine during the futalosine-dependent menaquinone biosynthesis. In this Communication, we report the trapping of a radical intermediate in the MqnE-catalyzed reaction using sodium dithionite, molecular oxygen, or 5,5-dimethyl-1-pyrroline-N-oxide. These radical trapping strategies are potentially of general utility in the study of other radical SAM enzymes.Normal flat panel X-ray detectors are confined in imaging of curved surfaces and three-dimensional objects. Except that, their rigid panels provide uncomfortable user experience in medical diagnosis. Here, we report a flexible X-ray detector fabricated by the combination of a lead-free Cs2TeI6 perovskite film and a polyimide (PI) substrate. High-quality Cs2TeI6 polycrystalline films are prepared by a low-temperature electrospraying method. The resistivity even remained at the level of 1011 Ω·cm after 100 cycles of bending tests with a low bending radius of 10 mm. The resulting flexible Cs2TeI6 detectors exhibit better response stability than those based on rigid SnO2F glass (FTO), which is attributed to the superior crystallization of films and the growth stress relief of flexible substrates. Furthermore, an X-ray sensitivity of 76.27 μC·Gyair-1·cm-2 and a detection limit of 0.17 μGyair·s-1 are achieved. A series of distortion-free clear X-ray images are obtained for objects with different materials and densities. These findings provide insights into flexible X-ray detectors based on perovskite films and motivate research in wearable X-ray detectors for medical radiography and dose monitoring.The volumetric bar-chart microfluidic chips (V-Chips) driven by chemical reaction-generated gas provide a promising platform for point-of-care (POC) visual biomarker quantitation.  https://www.selleckchem.com/products/loxo-292.html  However, multiple limitations are encountered in conventional V-Chips, such as costly and complex chip fabrication, complicated chip assembly, and imprecise controllability of gas production. Herein, we introduced nanomaterial-mediated photothermal effects to V-Chips, and for the first time developed a new type of V-Chip, photothermal bar-chart microfluidic chip (PT-Chip), for visual quantitative detection of biochemicals without any bulky and costly analytical instruments. Immunosensing signals were converted to visual readout signals via photothermal effects, the on-chip bar-chart movements, enabling quantitative biomarker detection on a low-cost polymer hybrid PT-Chip with on-chip scale rulers. Four different human serum samples containing a prostate-specific antigen (PSA) as a model analyte were detected simultaneously using the PT-Chip, with a limit of detection of 2.1 ng/mL, meeting clinical diagnostic requirements. Although no conventional signal detectors were used, it achieved comparable detection sensitivity to absorbance measurements with a microplate reader. The PT-Chip was further validated by testing human whole blood without the color interference problem, demonstrating the good analytical performance of our method even in complex matrices and thus the potential to fill the gap in current clinical diagnostics that is incapable of testing whole blood. This new PT-Chip driven by nanomaterial-mediated photothermal effects opens a new horizon of microfluidic platforms for instrument-free diagnostics at the point-of-care.Effective monoclonal antibody (mAb) therapies require a threshold mAb concentration in patient serum. Moreover, the serum concentration of the mAb Bevacizumab should reside in a specific range to avoid side effects. Methods for conveniently determining the levels of mAbs in patient sera could allow for personalized dosage schedules that lead to more successful treatments. This work utilizes microporous nylon membranes functionalized with antibody-binding peptides to capture Bevacizumab, Rituximab, or Panitumumab from diluted (25%) serum. Modification of the capture-peptide terminus is often crucial to creating the affinity necessary for effective binding. The high purity of eluted mAbs allows for their quantitation using native fluorescence, and membranes are effective in spin devices that can be used in any laboratory. The technique is effective over the therapeutic range of Bevacizumab concentrations. Future work aims at further modifications to develop rapid point-of-care devices and decrease detection limits.Na3V2(PO4)2F3 has been considered as a promising cathode material for sodium-ion batteries due to its high operating voltage and structural stability. However, the issues about poor cycling performance and lack of understanding for the capacity degradation mechanism are the major hurdle for practical application. Herein, we meticulously analyzed the evolution of the morphology, crystal structure, and bonding states of the cathode material during the cycling process. We observed that capacity degradation is closely related to the shedding of the active material from the collector caused by HF corrosion. Meanwhile, HF is produced through F anion dissolution from Na3V2(PO4)2F3 induced by trace H2O during the cycling process. The F- dissolution-induced degradation mechanism based on fluorine-containing cathode materials is proposed for the first time, providing a new insight for the understanding, modification, and performance improvement for fluorophosphate-based cathode materials.