Quantum Mechanical Calculations Research Articles

Catalytic effect of the in-situ rhodium(III) complexes in surfactant medium on the auto-oxidation of 1,2-hydroxyphenylthiourea: A theoretical and experimental study for rhodium(III) sensing

1,2-hydroxyphenylthiourea(HPTU) undergoes auto-oxidation to form an yellow colored dimer. The process of auto-oxidation is enhanced by the presence of trace quantities of transition metal ions and transition metal complexes that act as catalysts. In the current study, catalytic potential of rhodium(III) complexes on the auto-oxidation of 1,2-hydroxyphenylthiourea(HPTU) was studied theoretically using quantum mechanical calculations and experiments were carried out using photometry and fluorometry. DFT studies inferred that [Rh(Py)6]Cl3 showed a better catalytic activity in the dimerization of HPTU. Theoretical studies were subsequently validated through experiments using photometric methods and the range of detection was determined to be 6 ng/mL–100 ng/mL. The detection limit was observed to be 2 ng/mL. Analytical parameters such as pH, reagent concentration, metal ion concentration, appropriate activators and surfactants were established.

Synthesis, structural elucidation, ion flotation and biological evaluation of Ni(II) and Zn(II) Complexes featuring a heterocyclic thiosemicarbazide ligand with their computational studies

Herein, Ni(II) and Zn(II) complexes were synthesized using the heterocyclic thiosemicarbazide ligand (Z)-N-(2-oxoindolin-3-ylidene)nicotinohydrazide (H2L). The structures and geometries of these complexes were identified using elemental analysis, FT-IR, UV-Visible, Mass spectroscopy and thermogravimetric analysis (TGA). These techniques confirmed the composition of the target chelates as [Ni₂(HL)₂Cl₂(H₂O)₄].3H₂O with an octahedral geometry and [Zn(HL)(OAc)(H₂O)] with a tetrahedral geometry. Conductivity measurements indicated the non-ionic nature of the complexes. Moreover, the chelation patterns, structural configurations, and molecular interactions within the complexes were further corroborated through quantum mechanical computations, specifically density functional theory (DFT).An ion flotation method was employed to investigate the removal of nickel and zinc ions from aqueous solutions. This approach involved the formation of a complex between Ni(II) or Zn(II) ions and H₂L, followed by flotation using oleic acid (HOL) as the surfactant. Various parameters, including pH, surfactant and metal ion concentrations, the presence of foreign ions, and temperature, were systematically tested to determine the optimal flotation conditions. Furthermore, the compounds were evaluated for their effects on human carcinoma cells and their antibacterial properties. Additionally, molecular docking studies of the ligand, H₂L and its complexes were performed using the XP Glide module within the Schrödinger suite, targeting HepG2 (PDB ID: 2OH4) and MCF-7 (PDB ID: 3W2S) cell lines.

Modification of Vancomycin Structure to Combat against Emerging Vancomycin Resistance

AbstractThe rise of multidrug‐resistant bacteria, such as Enterococcus faecium and Staphylococcus aureus, has compromised the efficacy of glycopeptide antibiotics like vancomycin. Consequently, novel strategies are urgently needed to combat vancomycin‐resistant strains. In this study, novel vancomycin derivatives with disulfide groups targeting the D‐alanyl‐D‐alanine for wild‐type, D‐alanyl‐D‐lactate, and D‐alanyl‐D‐serine regions for resistant strains were designed. Using ChemDraw Pro 12.0, the derivatives were created, and their binding affinities were assessed through molecular docking with AutoDock Vina. Molecular dynamics (MD) simulations were conducted with GROMACS 5.1.4, followed by MM/PBSA and quantum mechanical calculations. Pharmacokinetic properties were evaluated via ADMETlab 3.0. The derivatives showed enhanced binding energies across all target regions, irrespective of aromatic moieties or aliphatic groups. All three derivatives demonstrated higher logP values, improved gastrointestinal absorption, increased plasma protein binding percentages, better tissue distribution, and comparable half‐lives to vancomycin, along with favorable safety profiles. Among the vancomycin derivatives designed, derivative I emerged as a particularly promising candidate against vancomycin‐resistant strains, demonstrating superior binding energies and improved pharmacokinetic properties, thereby making it a strong candidate for further development.

Synthesis, XRD and DFT studies on Pb[ChCN]2 (Ch = O, S, Se) and Pb[SeCN][OH

We report on the synthesis of Pb[ChCN]2 (Ch = O, S, Se) and Pb[SeCN][OH] and their hitherto unknown crystal structures. All products were fully characterized by single-crystal and powder X-ray diffraction. Bulk analysis was performed by Rietveld refinement, elemental analysis, differential scanning calorimetry-thermogravimetric analysis (DSC-TGA), and solid-state Raman spectroscopy. Quantum-mechanical calculations based on the density functional theory allowed optimization of the structural parameters of these lead-based compounds, as well as assessment of their electronic structures and detailed assignment and interpretation of the vibrational spectra. In addition, the origin of bands related to difficulties in assigning the exact position of H atoms in the structures was resolved.

Combinatorial MD/QM studies to develop novel ionic liquid-based anticancer drug delivery systems with aminium derived from carbohydrates as cationic components

The main challenges in anticancer drug design include solubility in organic and aqueous phases, bioavailability, selective targeting of specific receptors, and low toxicity. Notably, solubility, bioavailability, and receptor-specific targeting are interconnected factors that significantly influence the therapeutic efficacy of anticancer drugs. The primary objective of this study is to design novel drug delivery systems based on ionic liquids. These systems incorporate structures such as N, N, N-trimethyl-2-(((2 S,3R,4 S,5 S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2 H-pyran-2-yl)oxy)ethan-1-aminium (GTA) and (2 S,3R,4 S,5 S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N, N, N-trimethyltetrahydro-2 H-pyran-2-aminium (NTPA) derived from carbohydrates as cationic components, with anticancer drugs acting as anions. The goal is to investigate the effects of these novel pharmaceutical active ionic liquids on the interactions between the drugs and cell membranes. Additionally, this study examines changes in the solubility of anticancer drugs in both organic and aqueous phases after their conversion into ionic liquids. Molecular dynamics simulations (MD) and quantum mechanics calculations (QM) are employed to achieve these objectives. Known anticancer-candidate ionic liquid, such as 3-(2-((4-fluorophenyl)amino)-2-oxoethyl)-1-methyl-1 H-imidazol-3-ium-tetrafluoroborate, is considered as a reference point in our investigations. Furthermore, we aim to assess whether the direct attachment of the aminium group to the saccharide portion of the cations or the indirect attachment through a choline group significantly impacts the final properties of the designed anticancer ionic liquids. Another aim of this study is to demonstrate that QM studies need to be complemented by MD studies to provide insights into the behaviors of ionic liquids. Initially, we calculate the binding energies between cations and anions of all the ionic liquids at the B3LYP/6-311 + + G(d, p) level of theory. Subsequently, molecular dynamics simulations using GROMACS 5.2 are employed to obtain more precise information about these understudied ionic liquids. A combination of density functional theory (DFT) calculations and a solvation model based on density (SMD) is utilized to determine the solubility of free anticancer drugs and our active anticancer ionic liquids in various phases. We validate our findings by evaluating the interactions between the formulated ionic liquids and cell membranes using the DPPC model through combined MD simulations and docking procedures.

Effective natural rubber vulcanization using electron beam irradiation and DFT driven cross-linking agents

This study explores an eco-friendly and efficient method for vulcanizing natural rubber latex using electron beam irradiation, enhanced by cross-linking agents. Unlike conventional sulfur vulcanization, electron beam vulcanization can occur at room temperature, reducing the need for chemical additives and eliminating toxic waste. Both experimental and theoretical studies were performed to evaluate vulcanization efficiency, utilizing ethylene glycol dimethacrylate (EDMA) and 1,6-hexanediol diacrylate (HDDA) as cross-linking agents. Electron beam irradiation is an effective method for generating reactive radical species via homolytic cleavage of covalent bonds in natural rubber. Quantum mechanical calculations, including density functional theory (DFT) and transition state searches using linear and quadratic synchronous transit methods, were employed to examine molecular structures, energies, and reaction pathways in the vulcanization process. The findings reveal that HDDA demonstrates superior cross-linking performance compared to EDMA, making it the preferred choice for enhancing vulcanization efficiency. These results offer valuable insights for optimizing rubber manufacturing processes, potentially improving the quality and efficiency of industrial rubber production.

The Impact of Pore Geometry on Frictional Properties of hBN and MoS2 Nanomaterials.

Two-dimensional (2D) nanomaterials hold significant promise for reducing energy consumption in water desalination. This study investigates the influence of pore size and shape on the slip behavior of saline water at the interface of two promising 2D nanomaterials: hexagonal boron nitride (hBN) and molybdenum disulfide (MoS2). Slip length, a key parameter governing fluid flow at the nanoscale, is highly dependent on interfacial properties. Here, we explore how the pore characteristics in these 2D nanomaterials can impact slip length, aiming to gain a fundamental understanding of the role of pore size and shape in optimizing desalination efficiency. We performed quantum mechanical calculations to compute the partial atomic charges on atoms in hBN and MoS2 containing pores. Our DFT calculations reveal a spatially varying charge distribution on these 2D nanomaterials with pores, which we then incorporate into molecular dynamic simulations to elucidate their influence on the 2D nanomaterial-water interface. Our results reveal a significant impact of pore size on friction for nanomaterials containing hexagonal pores, while pore size had no effect on nanomaterials containing triangular pores. Moreover, friction increases with pores in both materials. This research contributes to the development of efficient and energy-saving desalination technologies through the manipulation of interfacial properties in 2D nanomaterials.

Capturing Differential Quality of Experimental Evidence in a Predictive Quantum-Mechanical Model for Respiratory Sensitization.

Asthma is of concern in occupational toxicology with significant public-health and economic costs. In the absence of benchmark in vivo and in vitro tests, the use of mechanistically sound in silico models is critical to inform hazard and to protect workers from exposure to potentially harmful substances. We recently reported on the computer-aided discovery and REdesign (CADRE) model for respiratory sensitization, which relies on a tiered structure of expert rules, molecular simulations, quantum-mechanics calculations and advanced statistics to accurately identify respiratory sensitizers from first principles. Here, we present an update to this model based on two years of testing in the pharmaceutical space, where we captured the heterogeneity of the underlying experimental evidence in two predictive tiers, thus allowing the practitioner to select an outcome based on their expert assessment of the data reliability and relevance. This user-based tuning of predictive models is critical for end points that lack consensus on what constitutes satisfactory evidence to support a decision in the handling of chemicals for occupational safety.

Computational insights into graphene-based materials for arsenic removal from wastewater: a hybrid quantum mechanical study

The discharge of industrial wastewater, particularly from chemical and mining industries, poses significant threats to the environment, public health, and safety due to high concentrations of pollutants leading to serious illnesses and the loss of aquatic life. It is therefore essential and urgent to devise measures for mitigating these threats. To advance the understanding of graphene membranes for Arsenic (As) removal from wastewater, this research investigates As adsorption and its relative selectivity on graphene-based materials using computational approaches. Our study employed hybrid quantum mechanical calculations for energy and geometry optimization to explore As adsorption on pristine graphene membrane surfaces in vacuum and aqueous environments. We assessed the effect of different adsorption sites on the surface which includes the top (T), bridge (B), and hollow (H) sites across the edge (E) and center (C) regions of the absorbent surface, to identify the optimal site/mode of adsorption. Our results demonstrate that the edge sites are the most effective for adsorption, exhibiting strong adsorption energies in both vacuum (− 1.98 eV) and aqueous environments (− 1.97 eV). These values are significantly higher than the adsorption energies for water on the surface, which range from − 0.25 to − 0.26 eV. Geometrical analyses confirmed the bridge edge sites as the most preferred adsorption configuration. Our findings not only advance upon existing computational approaches for designing efficient adsorbents but also provide deeper insights into the adsorption mechanisms on graphene-based materials. Unlike previous studies, which focused primarily on experimental or theoretical aspects in isolation, this work integrates computational and theoretical approaches to optimize adsorption processes at the molecular level. By investigating membrane properties for As removal, this research offers a novel pathway for developing advanced adsorbents, addressing critical challenges in environmental remediation with greater precision and efficiency.Graphical

Lignanamides from the Roots of Metternichia macrocalyx and Their Anti-inflammatory Activity.

Five new lignanamides (1-5) and ten known amides (6-15) were isolated from the chloroform extract of Metternichia macrocalyx roots. The structures of the new compounds were elucidated via analysis of NMR spectroscopic and mass spectrometry data and known structures by comparison with data from the literature. Compound 1 had its absolute configuration established through ECD experiments, NMR calculations and quantum mechanical calculations. The anti-inflammatory activity of compounds (1-5) was assessed on RAW 264.7 macrophages. All the tested compounds reduced nitric oxide levels. In the cytokine quantification assays, only compound 2 did not significantly reduce IL-10 levels. Moreover, compounds 1-3 and 5 also reduced IL-1β levels. These results suggest the anti-inflammatory potential of these compounds.

Pyrene Based Schiff Base for Cascade Fluorescent "On-Off" Detection of Aluminium(III) and Fluoride Ions and its Applications in Live Cells Imaging.

An easy-to-prepare pyrene-based Schiff base PNZ was synthesized by condensing equimolar amount of 1-pyrenebutyric hydrazide with 2-hydroxy-naphthaldehyde, and employed as a fluorescent chemosensor for in-situ cascade detection of aluminium (Al3+) and fluoride (F-) ions. In DMSO:H2O (1 : 1, v/v), the weakly emissive PNZ showed a significant fluorescence enhancement at 455 nm selectively upon the addition of Al3+ due to the complexation-induced formation of a pyrene excimer. Schiff base PNZ and Al3+ formed a complex in 2 : 1 binding ratio with the estimated binding constants of K1:1=9826.01 M-1 and K2:1=3188.49 M-1. The sensing mechanism was explored by performing quantum mechanical calculations and 1H-NMR titration of PNZ with Al3+. The in-situ formed PNZ-Al3+ complex species enabled the fluorescent turn-off detection of F-. Using PNZ and PNZ-Al3+, the concentrations of Al3+ and F- ions can be detected down to 2.89×10-7 M and 1.88×10-7 M, respectively. The cytotoxicity of the PNZ and its ability to bioimage Al3+ and F- ions was examined in the human cervical cancer cell line. Finally, the receptor PNZ was applied for the quantification of Al3+ and F- ions in various real samples, such as tap water, river water, rainwater, mouthwash, and toothpaste.

Molecular models of PM6 for non-fullerene acceptor organic solar cells: How DAD and ADA structures impact charge separation and charge recombination.

The quadrupole moment of a non-fullerene acceptor (NFA) generated by the constituent electron donor (D) and acceptor (A) units is a significant factor that affects the charge separation (CS) and charge recombination (CR) processes in organic photovoltaics (OPVs). However, its impact on p-type polymer domains remains unclear. In this study, we synthesized p-type molecules, namely acceptor-donor-acceptor (ADA) and donor-acceptor-donor (DAD), which are components of the benchmark PM6 polymer (D: benzodithiophene and A: dioxobenzodithiophene). Planar heterojunction films, a model of bulk heterojunction, were prepared using ADA, DAD, and PM6 as the bottom p-type layers and Y6 NFA as the top n-type layer. Flash-photolysis time-resolved microwave conductivity, femtosecond transient absorption spectroscopy, and quantum mechanical calculations were employed to probe the charge carrier dynamics. Our findings reveal that while the subtle difference in quadrupole moment and energy gradient of the p-type materials has a minimal influence on CS, the molecular type (ADA or DAD) significantly affects the bulk CR. This study expands the understanding of how the p-type component and its conformation at the p/n interface impact the CS and CR in OPVs, highlighting the critical role of molecular donors in optimizing device performance.

Vanadium incorporation in 2D-layered MoSe2

Recent advances in experimental techniques have made it possible to manipulate the structural and electronic properties of two-dimensional layered materials (2DM) through interaction with foreign atoms. Using quantum mechanics calculations based on the density functional theory, we explored the dependency of the structural, energetic, electronic, and magnetic properties of the interaction between Vanadium (V) atoms and monolayer and bilayer MoSe2. Spin-polarized metallic behavior was observed for high V concentration, and a semiconductor/metal interface emerged due to V adsorption on top of BL MoSe2. Our research demonstrated that the functionalization of 2D materials makes an important contribution to the design of spintronic devices based on a 2D-layered materials platform.

Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde.

We propose an efficient algorithm for a minimum free energy path calculation based on the path integral hybrid Monte Carlo (PIHMC) method by combining the climbing image-nudged elastic band (CI-NEB) and the thermodynamic integration (TI) methods. Here, the CI-NEB and the TI methods are used to find a transition state along the reaction path and evaluate the free energy path, respectively. Our algorithm is applied to the Walden inversion reaction of the hydronium ions (H3O+). The numerical results show that the computational effort by our algorithm is significantly reduced compared to that of the previously proposed algorithm combining PIHMC without losing accuracy. We also demonstrate the importance of temperature and isotope effects on the addition reaction of hydrogen isocyanide to formaldehyde. In this reaction, the nuclear quantum effect causes the structural change at the TS and decreases the energy barrier.

Photocatalytic degradation of methylene blue dye by ZnO nanoparticle thin films, using Sol–gel technique and UV laser irradiation

The focus of the current work is the study of the effect of the photo-catalytic activity of ZnO nanoparticles. The photocatalytic destruction of methylene blue dye, a common water contaminant, was used to assess the photocatalytic efficiency of the ZnO nanoparticles from its aqueous solution by using ZnO nanoparticles thin film under UV light and laser irradiation. Sol–gel methods prepared ZnO nanoparticle thin films. X-ray diffraction and a field-emitted scanning electron microscope were utilized to examine the structure of the produced ZnO nanoparticles. An extended characterization by laser-based fluorescence and UV–visible spectroscopic techniques. The effects of operational parameters such as photo-catalyst load and contact time on photocatalytic degradation of methylene blue were investigated. The recent study’s findings showed that irradiation with a UV laser increases with power density 25 µW/cm2, the photo-catalytic rate. The UV spectra show decay for the band at 664nm decreased and the concentration of M.B. in monomer form decayed to 26% of the original concentration in 24 h, while the band at 612 which is related to the dimer M.B. molecules was not affected. The laser irradiation did the same for monomer M.B. molecules in only 3 h, while the dimer decreased to 28% of its original concentration. The reaction mechanism has been discussed by molecular modelling. Quantum mechanical calculations at B3LYP/6-311g(d,p) level indicated that methylene blue changed from dimers to monomers in the existence of ZnO. The current results present a method for degrading M.B. not only in wastewater but also in the industrial waste scale.

2-Halomethyleneoxetanes from 2-Methyleneoxetanes by Reaction with N-Halosuccinimides: Reactant Influences on Stereochemical Outcomes and Reaction Pathways.

The first general synthesis of 2-halomethyleneoxetanes, realized by the reaction of 2-methyleneoxetanes with N-halosuccinimides (NXS), is reported. The relative diastereoselectivities of the transformations were dependent on the halogen of NXS, while alternative reaction outcomes were influenced by substituents on the oxetane. Quantum mechanical calculations and molecular dynamics simulations exploring the basis of the observed diastereoselectivities are described. These highly strained heterocycles underwent standard cross-coupling reactions, demonstrating their utility as synthetic intermediates.

Molecular quantum chemical data sets and databases for machine learning potentials

Abstract The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM) methods, which are often computationally intensive. Central to the success of ML models is the quality and comprehensiveness of the data sets on which they are trained. Quantum chemistry data sets and databases, comprising extensive information on molecular structures, energies, forces, and other properties derived from QM calculations, are crucial for developing robust and generalizable ML potentials.
In this review, we provide an overview of the current landscape of quantum chemical data sets and databases. We examine key characteristics and functionalities of prominent resources, including the types of information they store, the level of electronic structure theory employed, the diversity of chemical space covered, and the methodologies used for data creation. Additionally, an updatable resource is provided to track new data sets and databases at https://github.com/Arif-PhyChem/datasets_and_databases_4_MLPs. This resource also has the overview in a machine-readable database format with the Jupyter notebook example for analysis.
Looking forward, we discuss the challenges associated with the rapid growth of quantum chemical data sets and databases, emphasizing the need for updatable and accessible resources to ensure the long-term utility of them. We also address the importance of data format standardization and the ongoing efforts to align with the FAIR principles to enhance data interoperability and reusability. Drawing inspiration from established materials databases, we advocate for the development of user-friendly and sustainable platforms for these data sets and databases.

First principles investigation of structural, electronic, optical, transport properties of double perovskites X2TaTbO6 (X= Ca, Sr, Ba) for optoelectronic and energy harvesting applications

Structural, electrical, optical, thermoelectric response of X2TaTbO6 (X = Ca, Sr, Ba) double perovskites oxides are studied by using WIEN2k that is based on quantum mechanical calculations employing PBE-GGA approximation under the framework of DFT. We present electronic attributes including band gaps and density of states, and explain the electronic properties of all three oxide double perovskite materials which proved that they belong to directly forbidden band gap materials family. The cubic compounds Ba2TaTbO6, Sr2TaTbO6, and Ca2TaTbO6 have respective direct band gaps of 2.35 eV, 2.15eV, and 2.25 eV. Optical conductivity σ(ω), reflection R(ω), complex dielectric constants, refractive index ƞ(ω), absorbance α(ω), loss parameter L(ω) and extinction coefficient K(ω) are all utilized to explore light dependent characteristics of studied compounds. Thermoelectric parameter like, Number of Seebeck effect (S), charge carrier (n), magnetic susceptibility, power factor (PF), electrical conductivity (σ/t), thermal conductivity K/t, and heat capacity are key characteristics for materials to study its ability of thermal behavior. These thermoelectric parameters were determined by using BoltzTraP code. By studying the numbers on various material properties, scientists are uncovering new possibilities for creating sustainable materials for sustainable gadgets.

Integrating theoretical and experimental insights into nanoporous gold electrochemistry for enhanced baicalein sensing performance

We introduce an innovative electrochemical sensing method for the sensitive detection of Baicalein (BAI), emphasizing a simple surface modification process. The study encompasses both practical and theoretical investigations into the electrochemical behavior of nanoporous gold. Our theoretical analysis, based on advanced quantum-mechanical calculations, demonstrates that the adsorption of BAI molecule on gold-based substrates is energetically favorable, with adsorption energy increasing from an unmodified surface to a more porous substrate. BAI physisorbs on unmodified regions in a horizontal alignment, while it chemisorbs more strongly on nanoporous regions by penetrating the pores. On less modified surfaces, interaction energy predominates, whereas on heavily modified surfaces, distortion energies become more significant due to increased substrate reactivity. These results align with physicochemical characterizations, which reveal that nanoscale modifications, induced by different anodization times, explain the variations in electrode performance. Experimentally, cyclic voltammetry (CV) and differential pulse voltammetry (DPV) were employed using both a gold electrode (GE) and a nanoporous gold electrode (NPGE). The GE was subjected to surface treatment by immersion in H2SO4 and potential control at ca. +2.0 V for 40 seconds, resulting in a nanoporous configuration. Following optimizations, Adsorptive Stripping Voltammetry (AdSV) was used to determine BAI. The method achieved detection (LOD) and quantification (LOQ) limits of 0.015 µmol L-1 and 0.045 µmol L-1, respectively (Edeposition=-0.25 V; tdeposition=50 s). Additionally, the standard addition method was applied to the NPGE for recovering BAI from spiked synthetic human plasma and urine, with success rates ranging from 93.4% to 106%. This approach exhibited excellent stability, precision, and accuracy, with minimal interference from other substances. Moreover, the theoretical findings provided deeper insights into the selective electrochemical detection of BAI on nanoporous gold surfaces, offering new perspectives on this field.

Coherent dynamics in an optical quantum dot with phonons and photons

Genuine quantum-mechanical effects are readily observable in modern optomechanical systems comprising “classical” (bosonic) optical resonators. Unique features and advantages of optical two-level systems (qubits) for optomechanics, however, have not been so thoroughly explored. We experimentally demonstrate these advantages using charge-controlled InAs quantum dots (QDs) in surface-acoustic-wave resonators. We coherently control QD population dynamics using engineered optical pulses and mechanical motion, i.e., using both phonons and photons. As a first example, at moderate acoustic drive strengths, we demonstrate the potential of this technique to maximize fidelity in quantum microwave-to-optical transduction. Specifically, the scheme is tailored to enhance mechanically assisted photon scattering over the direct detuned photon scattering from the QD. Spectral analysis reveals distinct scattering channels related to Rayleigh scattering and luminescence in our pulsed excitation measurements, which lead to time-dependent scattering spectra. Quantum-mechanical calculations show good agreement with our experimental results, together providing a comprehensive description of excitation, scattering, and emission in a coupled QD-phonon system. These results highlight unique opportunities to expand the functionality of quantum optomechanical systems.