Multiple toroidal dipole Fano resonances from quasi-bound states in the continuum in an all-dielectric metasurface.

In this paper, a highly sensitive sensor consisting of a silicon nanorod and symmetric rings (SNSR) is presented. Theoretically, three Fano resonances with high Q-factors are excited in the near-infrared range by breaking the symmetry structure based on quasi-bound states in the continuum (Q-BICs). The electromagnetic near-field analysis confirms that the resonances are mainly controlled by toroidal dipole (TD) resonance. The structure is optimized by adjusting different geometrical parameters, and the maximum Q-factor of the Fano resonances can reach 7427. To evaluate the sensing performance of the structure, the sensitivity and the figure of merit (FOM) are calculated by adjusting the environmental refractive index: the maximum sensitivity of 474 nm/RIU and the maximum FOM of 3306 RIU-1. The SNSR can be fabricated by semiconductor-compatible processes, which is experimentally evaluated for changes in transmission spectra at different solution concentrations. The results show that the sensitivity and the Q-factor of the designed metasurface can reach 295 nm/RIU and 850, while the FOM can reach 235 RIU-1. Therefore, the metasurface of SNSR is characterized by high sensitivity and multi-wavelength sensing, which are current research hotspots in the field of optics and can be applied to biomedical sensing and multi-target detection.

Molecular Insight into CO2 Improving Oil Mobility in Shale Inorganic Nanopores Containing Water Films.

CO2 injection into shale reservoirs has been recognized as one of the most promising techniques for enhanced oil recovery and carbon capture, utilization, and storage. However, the omnipresent nanopores and the water films formed near the pore walls affect the understanding of mechanisms of CO2 regulating crude oil mobility in shale nanopores. In this work, we employ molecular dynamics simulations to study the occurrence and flow of CO2 and octane (nC8) mixtures in quartz nanopores containing water films, to illustrate the impact mechanisms of CO2 on nC8 mobility. The results indicate that nC8 exists between water films, and CO2 is mainly miscible with nC8 in the pore center, and a small portion of it accumulates at the interface between nC8 and the water film. CO2 significantly decreases the apparent viscosity of nC8 in both the bulk nC8 region and the nC8-water interface region, improving nC8 fluidity. As the percentage of CO2 in the CO2 and nC8 mixtures increases from 0 to 50%, the mean flow velocities of nC8 in the bulk phase region and the nC8-water interface region increase by 92.85 and 60.64%, respectively. Three major microscopic mechanisms of CO2 improving nC8 fluidity in quartz nanopores with water films are summarized: (i) CO2 reduces friction between nC8 and the water film by increasing the angle between nC8 molecules and the plane of the water film; (ii) CO2 widens the distance between nC8 molecules, causing the volume expansion of nC8 and its viscosity reduction; (iii) CO2 significantly increases the most probable and average velocities of nC8 molecules, thus improving their mobility. Our results enhance the comprehension of how CO2 facilitates oil flow in water-bearing shale reservoirs and the exploitation of unconventional oil resources.

Recent advances in oxidative dearomatization involving C-H bonds for constructing value-added oxindoles.

Exploring three-dimensional chemical space is an important research objective of organic synthetic chemistry. Oxidative dearomatization (ODA) is one of the most important and powerful tools for realizing this goal, because it changes and removes aromatic structures from aromatic compounds to increase levels of saturation and stereoisomerism by direct addition reactions between functional groups with aromatic cores under oxidative conditions. As a hot topic in indole chemistry, the synthetic value of the oxidative dearomatization of indoles has been well recognized and has witnessed rapid development recently, since it could provide convenient and unprecedented access to fabricate high-value-added three-dimensional oxindole skeletons, such as C-quaternary indolones, polycycloindolones and spiroindolones, and be widely applied to the total synthesis of these oxindole alkaloids. Therefore, this article provides a review of recent developments in oxidative dearomatization involving the C-H bonds of indoles. In this article, the features and mechanisms of different types of ODA reactions of indoles are summarized and represented, and asymmetric synthesis methods and their applications are illustrated with examples, and future development trends in this field are predicted at the end.

Regulating structural stability and photoelectrical properties of FAPbI3via formamidine cation orientation.

Organic cations play a significant role in the structural stability and photoelectrical properties of organic-inorganic hybrid perovskites. The orientation of organic cations impacts its interaction with inorganic octahedrons [PbI]6-, subsequently modifying the atomic structure and electronic and optical properties of perovskite materials. However, it is still challenging to regulate the stability of perovskites with different orientations. In this work, density functional theory calculations were performed to investigate the effects of the formamidine cation (FA+) located at the angles of 0°, 45°, 90° and 180° (relative to the normal of the crystal plane) along the typical crystal directions ([001], [010], [110] and [111]) on the structural stability and photoelectrical properties of formamidine lead iodide (FAPbI3). The results show that when FA+ is located at 45° along the [111] direction, FAPbI3 achieves the highest stability and excellent photoelectrical properties. The energy evolution curves display that the system with the orientation of [111] has the minimum energy value, signifying stronger stability than the other orientations. Especially, when FA+ is located at 45° along the [111] direction. it exhibits a stronger hydrogen bond between H and I atoms, shorter Pb-I bond length and smaller [PbI]6- octahedral tilt bond angle. The band gap in the [110] direction changes from direct to indirect while FAPbI3 with other FA+ orientations still maintains the direct band structure located at the high symmetric R point. Furthermore, FA+ orientation drives the redshift of FAPbI3 towards the long wavelength region in the [111] crystal direction, which enhances the light absorption coefficient. This work can offer guidance in employing molecular regulation technology for the development of stable perovskite solar cells.

Establishment of a semi-continuous scale-down clone screening model for intensified perfusion culture.

PURPOSE: Perfusion cultures have been extensively used in the biotechnology industry to achieve high yields of recombinant products, especially those with stability issue. The WuXiUP™ platform represents a novel intensified perfusion that can achieve ultra-high productivity. This study describes a representative scale-down 24-deep well plate (24-DWP) cell culture model for intensified perfusion clone screening. METHODS: Clonal cell lines were expanded and evaluated in 24-DWP semi-continuous culture. Cell were sampled and counted daily with the aid of an automated liquid handler and high-throughput cell counter. To mimic perfusion culture, 24-DWP plates were spun down and resuspended with fresh medium daily. Top clones were ranked based on growth profiles and productivities. The best performing clones were evaluated on bioreactors. RESULTS: The selected clones achieved volumetric productivity (Pv) up to 5 g/L/day when expressing a monoclonal antibody, with the accumulative harvest Pv exceeding 60 g/L in a 21-day cell culture. Product quality attributes of clones cultured in 24-DWP were comparable with those from bioreactors. A high seeding strategy further shortened the clone screening timeline. CONCLUSION: In this study, a 24-DWP semi-continuous scale-down model was successfully developed to screen for cell lines suitable for intensified perfusion culture.

Identification of simple arylfluorosulfates as potent agents against resistant bacteria.

Sulfur fluoride exchange (SuFEx), a next generation of click chemistry, opens an avenue for drug discovery. We report here the discovery and structure-activity relationship studies of a series of arylfluorosulfates, synthesized via SuFEx, as antibacterial agents. Arylfluorosulfates 3, 81, and 101 showed potency to overcome multidrug resistance and were not susceptible to the generation of resistance. They exhibited rapid bactericidal potency and selectively killed gram-positive bacterial strains. These compounds also exhibited the ability to disrupt established bacterial biofilm and kill persisters derived from biofilm. Furthermore, arylfluorosulfate 3 had a synergistic effect with streptomycin and gentamicin. In addition, their anti-MRSA potency was evaluated and determined by the Caenorhabditis elegans model.

High-Performance Refractive Index and Temperature Sensing Based on Toroidal Dipole in All-Dielectric Metasurface.

This article shows an all-dielectric metasurface consisting of "H"-shaped silicon disks with tilted splitting gaps, which can detect the temperature and refractive index (RI). By introducing asymmetry parameters that excite the quasi-BIC, there are three distinct Fano resonances with nearly 100% modulation depth, and the maximal quality factor (Q-factor) is over 104. The predominant roles of different electromagnetic excitations in three distinct modes are demonstrated through near-field analysis and multipole decomposition. A numerical analysis of resonance response based on different refractive indices reveals a RI sensitivity of 262 nm/RIU and figure of merit (FOM) of 2183 RIU-1. This sensor can detect temperature fluctuations with a temperature sensitivity of 59.5 pm/k. The proposed metasurface provides a novel method to induce powerful TD resonances and offers possibilities for the design of high-performance sensors.

Excitation of multiple Fano resonances on all-dielectric nanoparticle arrays.

In this paper, an all-dielectric metasurface consisting of a unit cell containing a nanocube array and organized periodically on a silicon dioxide substrate is designed and analyzed. By introducing asymmetric parameters that can excite the quasi-bound states in the continuum, three Fano resonances with high Q-factor and high modulation depth may be produced in the near-infrared range. Three Fano resonance peaks are excited by magnetic dipole and toroidal dipole, respectively, in conjunction with the distributive features of electromagnetism. The simulation results indicate that the discussed structure can be utilized as a refractive index sensor with a sensitivity of around 434 nm/RIU, a maximum Q factor of 3327, and a modulation depth equal to 100%. The proposed structure has been designed and experimentally investigated, and its maximum sensitivity is 227 nm/RIU. At the same time, the modulation depth of the resonance peak at λ = 1185.81 nm is nearly 100% when the polarization angle of the incident light is 0 °. Therefore, the suggested metasurface has applications in optical switches, nonlinear optics, and biological sensors.

High Q-factor Fano resonances based on a permittivity-asymmetric dielectric pea-shaped cylinder.

We numerically investigate two Fano resonances with high Q-factors based on a permittivity-asymmetric metastructure composed of two pea-shaped cylinders. By employing different materials to break the permittivity-asymmetry, the quasi-bound state of the continuum spectrum (BIC) resonance at 982.87 nm is excited, showing the Q-factor as high as 8183.7. The electromagnetic fields and vectors are analyzed by using the finite-difference time-domain (FDTD) method, and the resonance modes are identified as magnetic dipole (MD) responses and MDs by multipole decomposition in Cartesian coordinates, displaying that the light is confined within a pea-shaped cylinder to achieve localized field enhancement. In addition, the sensing performances of the metastructure are evaluated, and an optical refractive index sensor can be obtained with the sensitivity of 152 nm/RIU and maximum figure of merit (FOM) of 832.6. This proposed structure offers a new, to the best of our knowledge, way to achieve Fano resonant excitation on all-dielectric metastructures and can be used in nonlinear optics, biosensing, optical switches, and lasers.

Rapid Identification of Main Vegetation Types in the Lingkong Mountain Nature Reserve Based on Multi-Temporal Modified Vegetation Indices.

Nature reserves are among the most bio-diverse regions worldwide, and rapid and accurate identification is a requisite for their management. Based on the multi-temporal Sentinel-2 dataset, this study presents three multi-temporal modified vegetation indices (the multi-temporal modified normalized difference Quercus wutaishanica index (MTM-NDQI), the multi-temporal modified difference scrub grass index (MTM-DSI), and the multi-temporal modified ratio shaw index (MTM-RSI)) to improve the classification accuracy of the remote sensing of vegetation in the Lingkong Mountain Nature Reserve of China (LMNR). These three indices integrate the advantages of both the typical vegetation indices and the multi-temporal remote sensing data. By using the proposed indices with a uni-temporal modified vegetation index (the uni-temporal modified difference pine-oak mixed forest index (UTM-DMI)) and typical vegetation indices (e.g., the ratio vegetation index (RVI), the difference vegetation index (DVI), and the normalized difference vegetation index (NDVI)), an optimal feature set is obtained that includes the NDVI of December, the NDVI of April, and the UTM-DMI, MTM-NDQI, MTM-DSI, and MTM-RSI. The overall accuracy (OA) of the random forest classification (98.41%) and Kappa coefficient of the optimal feature set (0.98) were higher than those of the time series NDVI (OA = 96.03%, Kappa = 0.95), the time series RVI (OA = 95.56%, Kappa = 0.95), and the time series DVI (OA = 91.27%, Kappa = 0.90). The OAs of the rapid classification and the Kappa coefficient of the knowledge decision tree based on the optimal feature set were 95.56% and 0.95, respectively. Meanwhile, only three of the seven vegetation types were omitted or misclassified slightly. Overall, the proposed vegetation indices have advantages in identifying the vegetation types in protected areas.

Microcapsules and Nanoliposomes Based Strategies to Improve the Stability of Blueberry Anthocyanins.

Blueberry anthocyanins are water-soluble natural pigments that can be used as both natural antioxidants and natural colorants. However, their structural instability greatly limits their application in the food, pharmaceutical, and cosmetic industries. In this study, blueberry anthocyanin microcapsules (BAM) and blueberry anthocyanin liposomes (BAL) were fabricated based on blueberry anthocyanins. Film dispersion methods were used to prepare the BAL. Their preparation processes were optimized and compared to improve the stability of the blueberry anthocyanins following exposure to light and high temperatures. The BAM were prepared through complex phase emulsification. The blueberry anthocyanins were protected by the shell materials composed of sodium alginate after being formed into BAM. Under the optimal conditions, the embedding rate of BAM and BAL can reach as high as 96.14% and 81.26%, respectively. In addition, the particle size, zeta potential, microtopography, and structure feature information of the BAM and BAL were compared. The average particle sizes of the BAM and BAL were 9.78 µm and 290.2 nm, respectively, measured using a laser particle size analyzer, and the zeta potentials of the BAM and BAL were 34.46 mV and 43.0 mV, respectively. In addition, the optimal preparation processes were determined through single-factor and response surface optimization experiments. The most important factors in the single-factor experiment for the preparation of microcapsules and liposomes were the content of CaCl2 and the amount of anthocyanin. The preservation rates in the light and dark were also compared, and the thermal stabilities of the BAM and BAL were characterized through differential thermal scanning. The results showed that both the BAM and BAL maintained the stability of blueberry anthocyanins, and no significant difference was found between the indices used to evaluate their stability. The results of this study provide theoretical support for the development of effective systems to maintain the stability of anthocyanins, thereby improving their bioavailability after ingestion by humans.

Development, Validation and Application of a Bridging ELISA for Detection of Antibodies against GQ1001 in Cynomolgus Monkey Serum.

Immunogenicity is a major issue associated with the PK, efficacy, and safety evaluation of therapeutic protein products during pre-clinical and clinical studies. A multi-tiered approach consisting of screening, confirmatory, and titration assays has been widely adopted for anti-drug antibody testing. GQ1001, a recombinant humanized anti-human epidermal growth factor receptor 2 monoclonal antibody covalently linked to a cytotoxin of DM1, possesses a novel format of antibody-drug conjugates. In this study, we reported the development, validation, and application of an acid-dissociation bridging enzyme-linked immunosorbent assay for the detection of antibodies against GQ1001 in cynomolgus monkey serum. The sensitivity of the screening assay was 126.141 ng/mL in undiluted serum. The screening assay and confirmatory assay were neither affected by the naïve monkey serum nor by 2% and 5% (v/v) erythrocyte hemolysates. Moreover, the assay was not subject to interference by 2500 ng/mL of human IgG1 in the samples. Drug interference at low positive control (150 ng/mL) and high positive control (8000 ng/mL) of anti-GQ1001 antibodies was not observed when GQ1001 concentrations were below 3.125 µg/mL and 100 µg/mL, respectively. Furthermore, no hook effect was observed for the positive antibodies in the concentration range of 8 to 64 µg/mL. The validated assay was, thereafter, successfully applied to a single-dose toxicity study of GQ1001. Anti-drug antibody positive rates among dosing animals and testing samples were reported, and no significant impact was found on toxicokinetic outcomes.

Resonance-Induced Reduction of Interfacial Tension of Water-Methane and Improvement of Methane Solubility in Water.

Molecular dynamics simulations were performed to study the effect of the periodic oscillating electric field on the interface between water and methane. We propose a new strategy that utilizes oscillating electric fields to reduce the interfacial tension (IFT) between water and methane and increase the solubility of methane in water simultaneously. These are attributed to the hydrogen bond resonance induced by an electric field with a frequency close to the natural frequency of the hydrogen bond. The resonance breaks the hydrogen bond network among water molecules to the maximum, which destroys the hydration shell and reduces the cohesive action of water, thus resulting in the decrease of IFT and the increase of methane solubility. As the frequency of the electric field is close to the optimum resonant frequency of hydrogen bonds, IFT decreases from 56.43 to 5.66 mN/m; water and methane are miscible because the solubility parameter of water reduces from 47.63 to 2.85 MPa1/2, which is close to that of methane (3.43 MPa1/2). Our results provide a new idea for reducing the water-gas IFT and improving the solubility of insoluble gas in water and theoretical guidance in the fields of natural gas exploitation, hydrate generation, and nanobubble nucleation.

The role of the potential field on occurrence and flow of octane in quartz nanopores.

Occurrence and flow of hydrocarbons in nanopores are two important issues in the effective exploitation of shale oil reservoirs. In this study, molecular dynamics simulations are employed to investigate the mechanisms about occurrence and flow of octane in slit-shaped quartz nanopores. We show that the occurrence state of octane and, therefore, its flow behavior are profoundly affected by the potential field from quartz walls and adsorption layers if the nanopore width w becomes less than 50 Å. Two main adsorption layers are always formed, adjacent to the walls and independent of w, due to two potential wells generated by the attractive potentials of the walls. Each pair of symmetrical adsorption layers, each of which can be considered as a solid-like surface, forms a confined environment similar to a nano-slit. The attractive potentials from them are found to be the cause for the formation of the adsorption layers between them. The obvious bulk phase of octane is formed in the pore of w = 50 Å due to the wide zero potential barrier induced by the innermost two adsorption layers. The nonlinear dependence of flow rate on pressure gradient shows that Darcy's law fails to describe the flow in the nanopore. The non-Darcy behavior mainly arises from adsorption effects from the walls and the adsorption layers, slippage between octane and walls and between adjacent two adsorption layers, and the molecular exchange between adsorption layers. A modified microscopic model is established to predict the dependence of flow rate on potential field, pressure gradient and w, which is in a good agreement with our simulation results and verified by the dodecane flow through the nanopore. Our work can be of great importance for revealing the mechanisms of occurrence and transport and guiding the estimation and exploitation of shale oil resources.

Blind modulation format identification based on improved PSO clustering in a 2D Stokes plane.

Blind modulation format identification (MFI) is indispensable for correct signal demodulation and optical performance monitoring in future elastic optical networks (EON). Existing MFI schemes based on a clustering algorithm in Stokes space have gained good performance, while only limited types of modulation formats could be correctly identified, and the complexities are relatively high. In this work, we have proposed an MFI scheme with a low computational complexity, which combines an improved particle swarm optimization (I-PSO) clustering algorithm with a 2D Stokes plane. The main idea of I-PSO is to add a new field of view on each particle and limit each particle to only communicate with its neighbor particles, so as to realize the correct judgment of the number of multiple clusters (local extrema) on the density images of the s2-s3 plane. The effectiveness has been verified by 28 GBaud polarization division multiplexing (PDM)-BPSK/PDM-QPSK/PDM-8QAM/PDM-16QAM/PDM-32QAM/PDM-64QAM simulation EON systems and 28 GBaud PDM-QPSK/PDM-8QAM/PDM-16QAM/PDM-32QAM proof-of-concept transmission experiments. The results show that, using this MFI scheme, the minimum optical signal-to-noise ratio (OSNR) values to achieve 100% MFI success rate are all equal to or lower than those of the corresponding 7% forward error correction (FEC) thresholds. At the same time, the MFI scheme also obtains good tolerance to residual chromatic dispersion and differential group delay. Besides that, the proposed scheme achieves 100% MFI success rate within a maximum launch power range of -2∼+6 dBm. More importantly, its computational complexity can be denoted as O(N).

Nattokinase crude extract enhances oral mucositis healing.

BACKGROUND: Nattokinase (NK) is a promising alternative in the prevention and treatment of cardiovascular diseases due to its potent fibrinolytic activity. In this study, we investigated the effect of crude nattokinase extract on the healing of acetic acid-induced oral mucositis in mice. METHODS: Bacillus subtilis culture media (BSCM) was isolated into the supernatant, named nattokinase crude extract (NCE), and the pellet was named Bacillus subtilis mass (BSM). An oral mucositis model was established in mice by applying 50% glacial acetic acid to the buccal mucosa. According to the treatment conditions, the mice were divided into BSCM, NCE, BSM and phosphate buffered saline (PBS) groups. The weight of the mice, oral mucositis healing score and histopathological examination were used to evaluate the treatment. RESULTS: Fibrinolytic activities of BSCM, NCE and BSM were approximately 8069, 10,800 and 80 U/ml, respectively. The weight gain of mice in the NCE group was significantly different from the PBS group after three days' treatment (p < 0.05). The oral mucositis score of NCE group was significantly higher than other groups (p < 0.05). The differences in histopathology scores between the NCE and other groups were statistically significant (p < 0.01). CONCLUSIONS: NCE could possess remarkable potential to reduce pain and promote oral mucositis healing with minimal safety concerns. In this study, we first report that NCE from the supernatant of Bacillus subtilis can promote the healing of oral mucositis, which extends the application scope of NK.

High-power symmetric-connected uni-traveling-carrier photodiode array integrated with sub-wavelength gratings based beam-splitter.

We present a two-element back-illuminated symmetric-connected uni-traveling-carrier photodiode array (SC-PDA) integrated with sub-wavelength-gratings based beam-splitter (SWGs-BS) for high power optoelectronic applications. The SC-PDA with SWGs-BS, a top-illuminated SC-PDA and a single PD were fabricated and tested. The proposed SC-PDA with SWGs-BS demonstrates a 3dB bandwidth of 23.8GHz@60mA, a saturation current of 87.9mA@12GHz and a maximum output RF power of ~16dBm@12GHz. Compared to the top-illuminated SC-PDA and the single PD, the proposed SC-PDA with SWGs-BS achieved high-power handling capability at low coupling complexity and requires no phase-matching techniques in the system.

Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2.

Reverse micelles (RMs) in supercritical CO2 (scCO2) are promising alternatives for organic solvents, especially when both polar and non-polar components are involved. Fluorinated surfactants, particularly double-chain fluorocarbon surfactants, are able to form well-structured RMs in scCO2. The inherent self-assembly mechanisms of surfactants in scCO2 are still subject to discussion. In this study, molecular dynamics simulations are performed to investigate the self-aggregation behavior of di-CF4 based RMs in scCO2, and stable and spherical RMs are formed. The dynamics process and the self-assembly structure in the RMs reveal a three-step mechanism to form the RMs, that is, small RMs, rod-like RMs and fusion of the rod-like RMs. Hydrogen-bonds between headgroups and water molecules, and salt bridges linking Na+ ions, headgroups and water molecules enhance the interfacial packing efficiency of the surfactant. The results show that di-CF4 molecules have a high surfactant coverage at the RM interface, implying a high CO2-philicity. This mainly results from bending of the short chain (C-COO-CH2-(CF2)3-CF3) due to the flexible carboxyl group. The microscopic insight provided in this study is helpful in understanding surfactant self-assembly phenomena and designing new CO2-philic surfactants.

Role of interfacial oxide in high-efficiency graphene-silicon Schottky barrier solar cells.

The advent of chemical vapor deposition (CVD) grown graphene has allowed researchers to investigate large area graphene/n-silicon Schottky barrier solar cells. Using chemically doped graphene, efficiencies of nearly 10% can be achieved for devices without antireflective coatings. However, many devices reported in past literature often exhibit a distinctive s-shaped kink in the measured I/V curves under illumination resulting in poor fill factor. This behavior is especially prevalent for devices with pristine (not chemically doped) graphene but can be seen in some cases for doped graphene as well. In this work, we show that the native oxide on the silicon presents a transport barrier for photogenerated holes and causes recombination current, which is responsible for causing the kink. We experimentally verify our hypothesis and propose a simple semiconductor physics model that qualitatively captures the effect. Furthermore, we offer an additional optimization to graphene/n-silicon devices: by choosing the optimal oxide thickness, we can increase the efficiency of our devices to 12.4% after chemical doping and to a new record of 15.6% after applying an antireflective coating.

Molecular selectivity of graphene-enhanced Raman scattering.

Graphene-enhanced Raman scattering (GERS) is a recently discovered Raman enhancement phenomenon that uses graphene as the substrate for Raman enhancement and can produce clean and reproducible Raman signals of molecules with increased signal intensity. Compared to conventional Raman enhancement techniques, such as surface-enhanced Raman scattering (SERS) and tip-enhanced Raman scattering (TERS), in which the Raman enhancement is essentially due to the electromagnetic mechanism, GERS mainly relies on a chemical mechanism and therefore shows unique molecular selectivity. In this paper, we report graphene-enhanced Raman scattering of a variety of different molecules with different molecular properties. We report a strong molecular selectivity for the GERS effect with enhancement factors varying by as much as 2 orders of magnitude for different molecules. Selection rules are discussed with reference to two main features of the molecule, namely its molecular energy levels and molecular structures. In particular, the enhancement factor involving molecular energy levels requires the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies to be within a suitable range with respect to graphene's Fermi level, and this enhancement effect can be explained by the time-dependent perturbation theory of Raman scattering. The enhancement factor involving the choice of molecular structures indicates that molecular symmetry and substituents similar to that of the graphene structure are found to be favorable for GERS enhancement. The effectiveness of these factors can be explained by group theory and the charge-transfer interaction between molecules and graphene. Both factors, involving the molecular energy levels and structural symmetry of the molecules, suggest that a remarkable GERS enhancement requires strong molecule-graphene coupling and thus effective charge transfer between the molecules and graphene. These conclusions are further experimentally supported by the change of the UV-visible absorption spectra of molecules when in contact with graphene and these conclusions are theoretically corroborated by first-principles calculations. These research findings are important for gaining fundamental insights into the graphene-molecule interaction and the chemical mechanism in Raman enhancement, as well as for advancing the role of such understanding both in guiding chemical and molecule detection applications and in medical and biological technology developments.