Publications by authors named "Xiang-Yang Liu"

Human biopotential signals, such as electrocardiography, are closely linked to health and chronic conditions. Electromyography, corresponds to muscle actions and is pertinent to human-machine interactions. Here, we present a type of smart and flexible watchband that includes a mini flexible electrode array based on Mo-Au filament mesh, combined with mesoscopic hybridized silk fibroin films.

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Herein, we employed a combination of static electronic structure calculations and nonadiabatic dynamics simulations at linear-response time dependent density functional theory (LR-TDDFT) level with the optimally tuned range-separated hybrid (OT-RSH) functional to explore the ultrafast photoinduced dynamics of a zinc phthalocyanine-benzoperylenetriimide (ZnPc-BPTI) conjugate. Due to the flexibility of the linker, we identified two major conformations: the stacked conformation (ZnPc-BPTI-1) and the extended conformation (ZnPc-BPTI-2). Since the charge transfer states are much lower than the lowest local excitation in ZnPc-BPTI-1, which is contrary to ZnPc-BPTI-2, the ultrafast electron transfer (~3.

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Single-walled carbon nanotubes (SWCNTs) have gained a lot of attention in the past few decades due to their promising optoelectronic properties. In addition, SWCNTs can form complexes that have good chemical stability and transport properties with other optical functional materials through noncovalent interactions. Elucidating the detailed mechanism of these complexes is of great significance for improving their optoelectronic properties.

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Despite the promise of silk-based devices, the inherent disorder of native silk limits performance. Here, we report highly ordered two-dimensional silk fibroin (SF) films grown epitaxially on van der Waals (vdW) substrates. Using atomic force microscopy, nano-Fourier transform infrared spectroscopy, and molecular dynamics, we show that the films consist of lamellae of SF molecules that exhibit the same secondary structure as the nanocrystallites of native silk.

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Article Synopsis
  • - Iminothioindoxyl (ITI) is a promising new photoswitch with unique properties like ultrafast photoisomerization, but the detailed mechanism of this process is still unclear.
  • - Using advanced computational methods, the study explores ITI's photoisomerization dynamics, revealing a series of fast transitions between electronic states, particularly how the molecule behaves upon excitation at around 416 nm.
  • - The findings suggest that after excitation, the molecule initially relaxes into a specific state before having two possible outcomes: returning to its original form or evolving into a new configuration, with about 37% transitioning to the E isomer by the end of the simulation.
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Oxetane has been extensively studied for its applications in medicinal chemistry and as a reactive intermediate in synthesis. Experiments report a Cu-catalyzed [2 + 2] photocycloaddition of acetone and norbornene to oxetane, which is proposed to deviate from the conventional Paternò-Büchi reaction. However, its mechanism at the atomic level is not clear.

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Article Synopsis
  • The study utilizes the "on-the-fly" ring-polymer surface-hopping method to investigate the behavior of a green fluorescent protein analog, o-HBI, under different temperatures and conditions, focusing on its excited-state dynamics.
  • Five new minimum-energy conical intersection (MECI) structures were identified, which significantly influence the excited-state decay processes of o-HBI, and it's found that excited-state intramolecular proton transfer occurs incredibly quickly in this molecule.
  • The research highlights that nuclear quantum effects (NQEs) play a crucial role in the dynamics at lower temperatures (50 and 100 K), causing significant variations in decay mechanisms depending on the number of beads used, while these effects lessen at higher temperatures (300
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Article Synopsis
  • * Introducing a defect in the nanotube alters the energy states, leading to observable changes in light absorption characteristics, specifically a redshift in the energy trapping state.
  • * Our findings highlight the necessity of considering excitonic effects in these simulations, as they lead to important dark states that influence the exciton dynamics, providing insights for future improvements in nanotube designs for enhanced light emission.
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Flexible electronics, applicable to enlarged health, AI big data medications, etc., have been one of the most important technologies of this century. Due to its particular mechanical properties, biocompatibility, and biodegradability, cocoon silk (or SF, silk fibroin) plays a key role in flexible electronics/photonics.

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Host immune dysregulation involves in the initiation and development of osteosarcoma (OS). However, the exact role of immune cells in OS remains unknown. We aimed to distinguish the molecular subtypes and establish a prognostic model in OS patients based on immunocyte infiltration.

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Photocatalytic CO reduction is one of the best solutions to solve the global energy crisis and to realize carbon neutralization. The tetradentate phosphine-bipyridine (bpy)-phosphine (PNNP)-type Ir(III) photocatalyst, Mes-IrPCY2, was reported with a high HCOOH selectivity but the photocatalytic mechanism remains elusive. Herein, we employ electronic structure methods in combination with radiative, nonradiative, and electron transfer rate calculations, to explore the entire photocatalytic cycle to either HCOOH or CO, based on which a new mechanistic scenario is proposed.

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We have employed the highly accurate multistate complete active space second-order perturbation theory (MS-CASPT2) method to investigate the photoinduced excited state relaxation properties of one unnatural base, namely Z. Upon excitation to the S state of Z, the internal conversion to the S state would be dominant. From the S state, two intersystem crossing paths leading to the T and T states and one internal conversion path to the S state are possible.

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Nonadiabatic dynamics (NAMD) simulations have become powerful tools for elucidating complicated photoinduced processes in various systems from molecules to semiconductor materials. In this review, we present an overview of our recent research on photophysics of molecular systems and periodic semiconductor materials with the aid of ab initio NAMD simulation methods implemented in the generalized trajectory surface-hopping (GTSH) package. Both theoretical backgrounds and applications of the developed NAMD methods are presented in detail.

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Wood-inhabiting fungi have important economic values as well as playing a major ecological role in forest ecosystem cycles. The Dabie Mountains, at the junction of Henan, Hubei, and Anhui Provinces, Central China, provide an ideal climate and favorable niches for the speciation and diversification of various forms of life including fungi. We studied the species diversity and community phylogenetics of wood-inhabiting basidiomycetous fungi that revealed 175 wood-inhabiting basidiomycetous species, of which 20 represented unidentified species, based on morphological and phylogenetic analyses of 575 specimens collected from ten sampling sites.

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Herein, we have employed a combination of the optimally tuned screened range-separated hybrid (OT-SRSH) functional, the polarizable continuum model (PCM), and nonadiabatic dynamics (NAMD) simulations to investigate the photoinduced dynamics of directly linked donor-acceptor dyads formed using zinc phthalocyanine (ZnPc) and perylenediimide (PDI), in which ZnPc is the donor while PDI is the acceptor. Our simulations aim to analyze the behavior of these dyads upon local excitation of the ZnPc moiety in the gas phase and in benzonitrile. Our findings indicate that the presence of a solvent can significantly influence the excited state dynamics of ZnPc-PDI dyads.

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The hydrazine oxidation reaction (HzOR) is considered as a promising alternative process of the oxygen evolution reaction (OER) to realize more energy-efficient hydrogen generation. However, the lack of highly active bifunctional catalysts poses a huge challenge to this strategy. In this work, we report a novel and universal electrodeposition strategy to rationally synthesize a self-supporting electrode.

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The treatment of dye wastewater poses a significant challenge to the sewage recycling industries. However, the reduction of secondary pollution resulting from the membrane residues, to maintain high performance, remains a considerable obstacle. A novel approach for the fabrication of multilayer nanofiber structures using a layer-by-layer electrostatic spinning technique with biological materials was reported in this study.

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Article Synopsis
  • Cross-scale micro-nano structures are crucial for various fields like semiconductors and cell biology, but patterning them with traditional photoresist can be challenging due to resolution limits.
  • A new technique called femtosecond laser maskless optical projection lithography (MOPL) allows for better control and fabrication of these structures, achieving as small as 112 nm features with specific exposure settings.
  • This advancement not only enhances precision in creating micro-nano structures but also opens up new possibilities for applications in nanoelectronics and tissue engineering by regulating cell behavior effectively.
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Background: The purpose of this research was to assess the relationship between the severity of diabetic retinopathy (DR) and indexes of left ventricle (LV) structure and function in type 2 diabetes mellitus (T2DM).

Methods: Retrospective analysis of 790 patients with T2DM and preserved LV ejection fraction. Retinopathy stages were classified as no DR, early nonproliferative DR, moderate to severe nonproliferative DR, or proliferative DR.

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In this work, we implemented an approximate algorithm for calculating nonadiabatic coupling matrix elements (NACMEs) of a polyatomic system with ab initio methods and machine learning (ML) models. Utilizing this algorithm, one can calculate NACMEs using only the information of potential energy surfaces (PESs), i.e.

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Ionogels prepared from ionic liquid (IL) have the characteristics of nonevaporation and stable performance relative to traditional hydrogels. However, the conductivities of commonly used ionogels are at very low relative to traditional hydrogels because the large sizes of the cation and anion in an IL impedes ion migration in polymer networks. In this study, ultradurable ionogels with suitable mechanical properties and high conductivities are prepared by impregnating IL into a safe, environmentally friendly water-based polyurethane (WPU) network by mimicking the ion transport channels in the phospholipid bilayer of the cell membrane.

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Flexible biomimetic sensors have encountered a bottleneck of sensitivity and durability, as the sensors must directly work within complex body fluid with ultra-trace biomarkers. In this work, a wearable electrochemical sensor on a modified silk fibroin substrate is developed using gold nanoparticles hosted into N-doped porous carbonizated silk fibroin (AuNPs@CSF) as active materials. Taking advantage of the inherent biocompatibility and flexibility of CSF, and the high stability and enzyme-like catalytic activity of AuNPs, AuNPs@CSF-based sensor exhibits durable stability and superior sensitivity to monitor HO released from cancer cell (4T1) and glucose in sweat.

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Herein, we have employed a combined CASPT2//CASSCF approach within the quantum mechanics/molecular mechanics (QM/MM) framework to explore the early time photoisomerization of rsEGFP2 starting from its two OFF trans states, i.e., Trans1 and Trans2.

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Herein, we employed a developed linear response time dependent density functional theory-based nonadiabatic dynamics simulation method that explicitly takes into account the excitonic effects to investigate photoinduced excitation energy transfer dynamics of a double-walled carbon nanotube (CNT) model with different excitation energies. The E excitation of the outer CNT will generate a local excitation (LE) |out*〉 exciton due to its low energy, which does not induce any charge separation. In contrast, the E excitation of the inner CNT can generate four kinds of excitons with the LE exciton |in*〉 dominates.

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The present study aimed to apply bioinformatic methods to analyze the structure of the S protein of human respiratory coronaviruses, including severe respiratory disease syndrome coronavirus (SARS-CoV), Middle East respiratory syndrome coronavirus (MERS-CoV), human coronavirus HKU1 (HCoV-HKU1), and severe respiratory disease syndrome coronavirus type 2 (SARS-CoV-2). We predicted and analyzed the physicochemical properties, hydrophilicity and hydrophobicity, transmembrane regions, signal peptides, phosphorylation and glycosylation sites, epitopes, functional domains, and motifs of the S proteins of human respiratory coronaviruses. All four S proteins contain a transmembrane region, which enables them to bind to host cell surface receptors.

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