Temporal Dynamics and Disturbance Responses in Coral-Dwelling Decapods Provide a Novel Perspective on Their Ecological Role in Coral Reef Systems.

Symbiotic relationships between corals and invertebrates contribute significantly to coral reef biodiversity. However, their ecological functions within this ecosystem remain understudied due to limited knowledge of the interplay among lifehistory strategies, host density and condition, population variations, and mortality rates. To address this, we investigated the population dynamics of coral-dwelling gall crabs (Cryptochiridae), obligate symbionts of scleractinian corals, across four central Red Sea reefs.

Bi-S Bond Mediated Direct Z-Scheme BiOCl/CuSnS Heterostructure for Efficient Photocatalytic Hydrogen Generation.

The advancement of photocatalytic technology for solar-driven hydrogen (H) production remains hindered by several challenges in developing efficient photocatalysts. A key issue is the rapid recombination of charge carriers, which significantly limits the light-harvesting ability of materials like BiOCl and CuSnS quantum dots (CTS QDs), despite the faster charge mobility and quantum confinement effect, respectively. Herein, a BiOCl/CTS (BCTS) heterostructure was synthesized by loading CTS QDs onto BiOCl 2D nanosheets (NSs), that demonstrated excellent photocatalytic activity under visible light irradiation.

Fabrication of Stable Ru-Doped NiSe Nanostructures for Photovoltaic Coupled Electrochemical Water Splitting in Alkaline Medium.

Development of a competent and stable electrocatalyst coupled with photovoltaic system for the generation of green hydrogen, can be a plausible answer to the existing energy crisis. Herein, we have developed Ru doped NiSe via hydrothermal method as a bifunctional catalyst for overall water splitting coupled with photovoltaic system. The developed pristine and doped samples were thoroughly characterized by various techniques.

Partial Substitution of Copper with Silver in CuZnSnS: An Efficient Strategy to Boost the Performance of Self-Powered Broadband Photodetectors in Superstrate Configuration.

Self-powered broadband photodetectors (SPBPDs) hold great potential for next-generation optoelectronic applications, but their performance is often limited by interface defects that impair charge transport and increase recombination losses. In this work, we report the enhancement of the photodetection efficiency of SPBPDs by partially substituting copper (Cu) with silver (Ag) in kesterite CuZnSnS (ACZTS) thin films. Varying Ag concentrations (0%, 2%, 4%, 6%) are incorporated into the CZTS layer, forming a TiO/ACZTS heterojunction in superstrate configuration fabricated via a low-cost sol-gel spin-coating technique with low-temperature open air annealing avoiding conventional postdeposition sulfurization or selenization.

Silver nano-colloid particles embedded on Langmuir-Blodgett film matrix of stearic acid serving as a SERS active sensor for detecting the herbicide 'Paraquat'.

The herbicide Paraquat, widely used for efficient weed control, poses significant health risks to humans viz., severe toxicity to vital organs and induction of neurodegenerative disorder like Parkinson's disease, underscoring the urgent need for developing sensitive detection methods for the herbicide. This study aims at fabricating a novel SERS-active substrate SA-LB/Ag (silver nano-colloids adsorbed on Langmuir-Blodgett film of stearic acid), as a SERS based sensor having high sensitivity, uniformity, and reproducibility to detect ultra-trace amounts of paraquat.

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations.

The present paper is primarily focused to understand the strain driven alterations in thermoelectric (TE) properties of two-dimensional SiH and GeH monolayers from first-principle calculations. Electronic band structures and the associated TE properties of the compounds under ambient and external strains have been critically unveiled in terms of Seebeck coefficients, electrical conductivities, power factors and electronic thermal conductivities. The phonon dispersion relations have also been investigated to estimate the lattice thermal conductivities of the systems.

Predicting band gaps of ABN perovskites: an account from machine learning and first-principle DFT studies.

The present paper is primarily focused on predicting the band gaps of nitride perovskites from machine learning (ML) models. The ML models have been framed from the feature descriptors and band gap values of 1563 inorganic nitride perovskites having formation energies <-0.026 eV and band gaps ranging from ∼1.

Fabrication of gold nanoparticles tethered in heat-cooled calf thymus-deoxyribonucleic acid Langmuir-Blodgett film as effective surface-enhanced Raman scattering sensing platform.

SERS active substrate fabricated through self-assembly of Gold nanoparticles on the disjointed networks of Heat-cooled Calf Thymus DNA (HC-Ct DNA) Langmuir-Blodgett (LB) film has been reported. Adsorption kinetics of HC-Ct DNA molecules at the air-water interface has been studied explicitly. The UV-Vis electronic absorption spectra in conjunction with the FESEM images collectively suggest the presence of H- type aggregated domains most likely owing to plane-to-plane self-association of the HC-Ct DNA molecules aligned vertically on the surface of the LB film.

Adsorption of 4-Mercapto Pyridine with Gold Nanoparticles Embedded in the Langmuir-Blodgett Film Matrix of Stearic Acid: SERS, XPS Studies Aided by Born-Oppenheimer on the Fly Dynamics, Time-Resolved Wavelet Transform Theory, and DFT.

This paper reports the adsorptive behavior of the 4-mercaptopyridine (4MPy) molecule soaked in gold nanoparticles (AuNPs) that remain embedded in the bilayer Langmuir-Blodgett (LB) film matrix of stearic acid (SA) for various soaking times (STs). The as-fabricated substrate proved to be an efficient SERS sensing platform that can sense the analyte 4MPy molecules at trace concentrations of ∼1.0 × 10 M.

Exploring the binding interactions of janus green blue with serum albumins from spectroscopic and calorimetric studies aided by calculations.

Binding interactions of the phenazinium dye Janus green blue (JGB) with human and bovine serum albumins (BSA - and BSA) have been explored for the first time from multi-spectroscopic and calorimetric measurements aided by calculations. The formation of ground state complexes between JGB and the respective serum albumins have been suggested from the UV-Vis and steady-state fluorescence spectroscopic studies. The nonlinear Stern Volmer (SV) plots at higher concentrations of JGB primarily indicate the formation of more than one ground state complexes in BSA -/BSA-JGB systems.

Understanding the structure and conformation of bovine hemoglobin in presence of the drug hydroxyurea: multi-spectroscopic studies supported by docking and molecular dynamics simulation.

Binding interaction between the small antitumor drug Hydroxyurea (HU) and Bovine Hemoglobin (BHb) has been explored in details from multi-spectroscopic and computational studies. The formation of ground state complex between BHb and HU has been suggested from the electronic UV-Vis and steady-state fluorescence spectroscopic studies. The quenching in fluorescence of BHb in presence of HU at varied concentrations has been analyzed from the SV plots.

Deciphering the near-field response with the far-field wavelength-scanned SERS spectra of 4-mercaptopyridine adsorbed on gold nanocolloidal particles entrapped in Langmuir Reverse Schaefer film of 5CB liquid crystal molecules.

Herein, we have reported the wavelength-scanned (WS) SERS spectra of 4-mercaptopyridine molecules (4-MPy) adsorbed on gold nanoparticles immobilised in a Langmuir Reverse Schaefer (L-RSh) film matrix of 5CB molecules. The WS-SERS spectral profile exhibited an increment in the intensity of the enhanced Raman bands of 4-MPy with an increase in the wavelength of the excitation laser source. The rationale behind the experimental observations was supported by the simulated extinction spectra and the enhancement factor measurements of the modelled systems using the T-matrix formalism.

Binding Interaction of Juglone with Lysozyme: Spectroscopic Studies Aided by In Silico Calculations.

Binding interactions between the drug Juglone (JUG) and Lysozyme (LYZ) have been explored in details from spectroscopic studies aided by in silico calculations. UV-Vis, steady state and time resolved fluorescence spectroscopic studies indicate the formation of LYZ-JUG complex in the ground state. Quenching of corrected fluorescence spectra of LYZ in presence of JUG at varied concentrations in different temperature range have been estimated from Stern-Volmer (SV) plots.

Sensing of Different Human Telomeric G-Quadruplex DNA Topologies by Natural Alkaloid Allocryptopine Using Spectroscopic Techniques.

This article describes how a natural alkaloid allocryptopine (ALL) is able to differentiate two forms of biologically relevant human telomeric (htel22) G-quadruplex DNAs (GQ-DNA) depending on the presence of K and Na ions by steady-state and time-resolved spectroscopic techniques. For both interactions, predominant involvements of static-type quenching mechanism with the negligible influence of dynamic collision are established by UV-vis absorption and fluorescence emission study, which is further supported by fluorescence lifetime measurements. ALL exhibits appreciable affinity toward both GQ-DNAs.

Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car-Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory.

The physics behind the barriers to internal rotation of acetyl chloride (AC) molecule has been reported. The AC molecule closely resembles the molecular structure of acetaldehyde; the only subtle difference is the presence of a heavy chlorine atom in place of the hydrogen atom of the aldehyde group for the latter. This paper aims to study the effect of substitution of the heavy chlorine atom on the barrier energetics of the AC molecule.

Directional growth of Ag nanorod from polymeric silver cyanide: A potential substrate for concentration dependent SERS signal enhancement leading to melamine detection.

Attention has been directed to prepare exclusive one-dimensional silver nanostructure from the linear inorganic polymer AgCN. Successive color change from yellow to orange, to red and finally to green reflects the evolution of high yielding Ag nanorods (NRs) from well-known -[Ag-CN]- chains of polymeric AgCN at room temperature. The parental 1D morphology of AgCN is retained within the as-synthesized Ag NRs.

A pH dependent Raman and surface enhanced Raman spectroscopic studies of citrazinic acid aided by theoretical calculations.

A pH dependent normal Raman scattering (NRS) and surface enhanced Raman scattering (SERS) spectral patterns of citrazinic acid (CZA), a biologically important molecule, have been investigated. The acid, with different pKa values (~4 and ~11) for the two different functional groups (-COOH and -OH groups), shows interesting range of color changes (yellow at pH~14 and brown at pH~2) with the variation in solution pH. Thus, depending upon the pH of the medium, CZA molecule can exist in various protonated and/or deprotonated forms.

Time Resolved Spectroscopic Studies on a Novel Synthesized Photo-Switchable Organic Dyad and Its Nanocomposite Form in Order to Develop Light Energy Conversion Devices.

UV-vis absorption, steady state and time resolved spectroscopic investigations in pico and nanosecond time domain were made in the different environments on a novel synthesized dyad, 3-(2-methoxynaphthalen-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (MNTMA) in its pristine form and when combined with gold (Au) nanoparticles i.e., in its nanocomposite structure.

How hottest geometries and adsorptive parameters influence the SER(R)S spectra of Methylene Blue molecules adsorbed on nanocolloidal gold particles of varied sizes?

The SER(R)S spectra of Methylene Blue (MB) molecule adsorbed on gold nanocolloidal particles (AuNCs) have been investigated. The adsorptive parameters of the molecule adsorbed on AuNCs have been evaluated with the aid of Fluorescence Spectroscopy study. Fluorescence spectroscopic studies have been further applied to understand the concentration of probe molecule actually adsorbed on AuNC surfaces.

Influence of Temperature on the Rotameric Forms of the Propyl Acetate Molecule: Raman and FTIR Spectroscopic Studies Aided by ab Initio and Car-Parrinello Molecular Dynamics Simulations.

The conformational preferences of the industrially and biologically significant propyl acetate (PA) molecule have been investigated by Raman and FTIR spectra, aided by ab initio and Car-Parrinello molecular dynamics (CPMD) simulation studies. The PA molecule can exist in various rotameric forms at room temperature, trans-trans [TT], trans-gauche [(TG(+))/(TG(-))], gauche-trans [(G(+)T)/(G(-)T)], and gauche-gauche [(G(+)G(-))/(G(-)G(+))], depending upon the rotation about the O3-C4 and C4-C5 bonds of the molecule. The vibrational signatures of different rotameric forms of the PA molecule have been assigned for the first time.

Adsorption and trace detection of pharmacologically significant 5-methylthio-1, 3, 4-thiadiazole-2-thiol molecule adsorbed on silver nanocolloids and understanding the role of Albrecht's "A" and Herzberg-Teller contributions in the SERS spectra.

The surface enhanced Raman scattering (SERS) spectra of biologically and industrially significant 5-methylthio-1, 3, 4-thiadiazole 2-thiol molecule have been investigated. The SERS spectra at various concentrations of the adsorbate are compared with the Fourier transform Infrared (FTIR) and normal Raman spectra (NRS) of the probe molecule recorded in different environmental conditions. The optimized molecular structures of the most probable thione and the thiol forms of the molecule have been estimated from the density functional theory (DFT) calculations.

Excited electronic states and Raman spectra of 2-benzoylpyridine.

Raman excitation profiles of several normal modes of 2-benzoylpyridine were measured, and the structural changes encountered on excitations, excited state symmetries, and vibronic couplings among various excited electronic states of the molecule were investigated. Vibrational spectroscopic studies of the molecule were done in detail, and critical investigation on the electronic spectra of the molecule was also carried out. It is shown that the experimentally allowed transitions, corresponding to the band around 262 and 238 nm, occur to the excited states, where the major geometry changes involve both ring CC/CN and CO stretching vibrations.

The tuning of metal enhanced fluorescence for sensing applications.

Stable coinage metal nanoparticles (NPs) have been synthesized individually in an aqueous alkaline solution from the corresponding metal salts as precursors using the condensation product (CP) of salicylaldehyde and triethylenetetramine as a reagent. Silver and gold NPs are obtained with and without light illumination but UV irradiation is essential for Cu(0)NP formation. During nanoparticle formation the CP is oxidized to OCP which eventually becomes a fluorophore and also a stabilizer for the in situ produced NPs.