Basis Set Research Articles

Trade-off analysis between gm/ID and fT of GNR-FETs with single-gate and double-gate device structure

This study examines the operational parameters of field-effect transistors (FETs) using single-gate (SG) and double-gate (DG) graphene nanoribbons (GNRs) within the analog/RF domain. A detailed exploration is conducted through an atomistic pz orbital model, derived from the Hamiltonian of graphene nanoribbons, employing the nonequilibrium Green’s function formalism (NEGF) for analysis. The atomic characteristics of the GNRFETs channel are accurately described by utilizing a tight-binding Hamiltonian with an atomistic pz orbital basis set. The primary focus of the analysis revolves around essential analog/RF parameters such as transconductance, transconductance generation factor (TGF), output resistance, early voltage, intrinsic gain, gate capacitance, cut-off frequency, and transit time. Furthermore, the study assesses the gain frequency product (GFP), transfer frequency product (TFP), and gain transfer frequency product (GTFP) to evaluate the balance between transistor efficiency, gain, and cut-off frequency. The research outcomes indicate that double-gate GNRFETs exhibit superior analog/RF performance in comparison to their single-gate counterparts. However, both types of devices demonstrate cut-off frequencies in the gigahertz range. The extensive data presented in this study provides valuable insights into the characteristics of SG and DG GNRFETs, particularly in terms of the figure-of-merit (FoM) for analog/RF performance, offering a comprehensive analysis of the trade-offs in analog applications. In addition, the analysis has been extended be performing a high-performance hybrid 6T static random-access memory (SRAM) to get the impact in their circuit level variation as well as improvement in their circuit performance.

DFT and TD-DFT Studies of D-π-A Organic Dye Molecules with Different Spacers for highly Efficient Reliable Dye Sensitized Solar Cells.

This study focuses on six D-π-A systems, utilizing diverse π-spacers as bridges. Comprehensive analysis through Density Functional Theory (DFT) and Time-dependent Functional Theory (TD-DFT) methods at B3LYP using 6-31G (d.p) basis set explores geometrical, electrical, optical, photovoltaic, and absorption properties. EHOMO, ELUMO, and energy gap (Egap), for all of these dyes have been determined and discussed using ground state optimization. TD-DFT calculates optical properties, unveiling enhanced excitation energies and HOMO-LUMO energy levels, indicative of improved electron injection and dye regeneration processes. Examination of energy gap, open-circuit voltage (VOC), free energy change (ΔGinject), light harvesting efficiency (LHE), and absorption spectra reveals D4 dye's lower Egap and robust absorption in the visible spectrum. Molecular tailoring emerges as a promising technique for optimizing D-π-A sensitizer design, offering potential advancements in DSSCs applications.

A MASH simulation of the photoexcited dynamics of cyclobutanone.

In response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first 500fs of relaxation following photoexcitation to the S2 state and predict the corresponding time-resolved electron-diffraction signal that will be measured by the planned experiment. 397 abinitio trajectories were obtained on the fly with state-averaged complete active space self-consistent field using a (12,11) active space. To obtain an estimate of the potential systematic error, 198 of the trajectories were calculated using an aug-cc-pVDZ basis set and 199 with a 6-31+G* basis set. MASH is a recently proposed independent trajectory method for simulating nonadiabatic dynamics, originally derived for two-state problems. As there are three relevant electronic states in this system, we used a newly developed multi-state generalization of MASH for the simulation: the uncoupled spheres multi-state MASH method (unSMASH). This study, therefore, serves both as an investigation of the photodissociation dynamics of cyclobutanone, and also as a demonstration of the applicability of unSMASH to abinitio simulations. In line with previous experimental studies, we observe that the simulated dynamics is dominated by three sets of dissociation products, C3H6 + CO, C2H4 + C2H2O, and C2H4 + CH2 + CO, and we interpret our predicted electron-diffraction signal in terms of the key features of the associated dissociation pathways.

Inverse Hypercorroles.

Ground-state and time-dependent density functional theory (TDDFT) calculations with the long-range-corrected, Coulomb-attenuating CAMY-B3LYP exchange-correlation functional and large, all-electron STO-TZ2P basis sets have been used to examine the potential "inverse hypercorrole" character of meso-p-nitrophenyl-appended dicyanidocobalt(III) corrole dianions. The effect is most dramatic for 5,15-bis(p-nitrophenyl) derivatives, where it manifests itself in intense NIR absorptions. The 10-aryl groups in these complexes play a modulatory role, as evinced by experimental UV-visible spectroscopic and electrochemical data for a series of 5,15-bis(p-nitrophenyl) dicyanidocobalt(III) corroles. TDDFT (CAMY-B3LYP) calculations ascribe these features clearly to a transition from the corrole's a2u-like HOMO (retaining the D4h irrep used for metalloporphyrins) to a nitrophenyl-based LUMO. The outward nature of this transition contrasts with the usual phenyl-to-macrocycle direction of charge transfer transitions in many hyperporphyrins and hypercorroles; thus, the complexes studied are aptly described as inverse hypercorroles.

Comparative Study of New A3 and A2B Aluminum Corroles by Absorption and Charge Transport Properties

AbstractNew materials for applications in energy conversion systems as solar cells or lighting devices, avoiding expensive and scarce metals is desirable, therefore, aluminum corroles appear as alternative, since these compounds are relatively less expensive, and the electronic modulation appears as an interesting tuning to achieve good performance in optical devices. In this sense, this research presents a theoretical study of new aluminum corroles containing electron‐withdrawing substituents on the meso‐carbons of the macrocycle. The first family of corroles comprises three A3 structures (AlCo1, AlCo2 and AlCo3) that contain NO2‐phenyl and CF3‐phenyl substituents, and the second family comprises three A2B structures (AlCo4, AlCo5 and AlCo6) with a pyrenyl substituent on the 10 meso‐carbon. All the calculations were obtained by Density Functional Theory using B3LYP functional and 6‐31G(d,p) basis set for all atoms evaluating their geometrical parameters, absorption properties and injection/transport charge transfer processes. The results show that the corroles have strong absorption processes extended from blue to near infrared region, being favored the absorption shifted to red in A2B structures and with para NO2‐phenyl substituents. Furthermore, the calculated charge transfer processes showed interesting values demonstrating that these macrocyclic compounds could be useful for optoelectronic applications such as solar cells or lighting devices.

Hydrogen bond analysis of the p-coumaric acid-nicotinamide cocrystal using the DFT and AIM method

Background: The molecular geometric structure of p-coumaric acid-nicotinamide has been optimised using Density Functional Theory (DFT) and Atom In Molecule (AIM). Objective: To analyse the hydrogen bond of the p-coumaric acid–nicotinamide cocrystal. Method: Structural optimisation using DFT was carried out on the basis set B3LYP/6-311G++ (d, p). The electron density topology from the optimisation results obtained was then validated using the Non-Covalent Interaction (NCI) method. Result: Optimisation results showed that there are intermolecular hydrogen bonds in the carbonyl group of p-coumaric acid and the amine group of nicotinamide, namely C1=O11∙∙∙O34 with length 1.804 Å. On the other hand, the results of the topology test with AIM showed a value of ∇2ρ = 0.1196 a.u; G = 0.0393 a.u; H = 0.0946 a.u; V = -0.0488 a.u which means there was an intermolecular Hydrogen bond with EH∙∙∙O = -64.05 a.u. Conclusion: A hydrogen bond in the cocrystal of p-coumaric acid-nicotinamide is classified as an intermolecular hydrogen bond between the carbonyl group of p-coumaric acid and the amine group in the carboxyl group.

Impact of crystal and molecular structure of three novel thiosulfonate crystals on their vibrational and NMR parameters

Due to antimicrobial potential of S-containing compounds, the current study explores experimentally the crystal and molecular structure of three new thiosulfonates at 100 K, notably S-ethyl 4-aminobenzene-1-sulfonothioate (1), S-ethyl 4-acetamidobenzene-1-sulfonothioate (2), and S-methyl 4-acetamidobenzene-1-sulfonothioate (3). Theoretical analysis between their molecular structure and vibrational IR, Raman, as well as NMR parameters is given. The details of -SO2-S- structural motif are analyzed theoretically using HOOH, HS-SH and H3CS-SCH3, as model molecules. The experimental structural parameters, as determined by low temperature X-ray diffraction method are accurately predicted using DFT-B3LYP combined with large and flexible aug-cc-pVTZ basis set. In case of C-S-S-C dihedral angle the crystal forces are responsible for larger difference with respect to isolated molecules, predicted in the gas phase. In addition, electronic properties of the title compounds are explored using theoretical calculations of their geometric and magnetic aromaticity indexes and substituent push-pull effect. The obtained results provide a deeper insight into their molecular structure and IR/Raman and NMR spectroscopic properties. Finally, these compounds could be directly used in future in vitro investigation of therapeutic potential of the studied and structurally similar compounds.

Studies on the synthesis, growth, and characterization of 2-cyanopyridinium salicylate single crystals for nonlinear optical applications

By employing methanol as the solvent in slow solvent evaporation method, a new nonlinear optical organic single crystal of 2-cyanopyridinium salicylate (2-CPSC) was grown. The lattice parameters of the 2-CPSC crystals were found out to be a = 7.7764(9) Å, b = 12.3938(17) Å, c = 12.3685(18) Å, and β = 94.44º using single crystal X-ray diffraction (SCXRD) analysis. The confirmation of crystalline nature was done by powder XRD analysis. The 2-CPSC crystal's chemical composition and functional groups were confirmed by Fourier transform infrared (FTIR) spectral analysis. The optical study was done by ultraviolet-visible-near infrared (UV–Vis-NIR) spectral analysis showing a cutoff wavelength of 338 nm. Studies on the grown 2-CPSC crystal's dielectric and Vicker's microhardness were also conducted. The linear dependence of photocurrent with the applied electric field was revealed for the grown crystals. The 2-CPSC crystal's third-order nonlinearity was investigated by the single-beam Z-scan technique using a continuous He-Ne laser. The open aperture Z-scan reveals the two-photo absorption mechanism and the closed aperture Z-scan study reveals the positive nonlinearity of the 2-CPSC crystals with third order susceptibility value of χ3=2.6763×10−6(esu). The density functional theory (DFT) method of B3LYP level with the 6–31++G(d,p) basis set was used for different quantum chemical calculations like geometry optimization, natural bond orbital (NBO) analysis, mulliken atomic charge, and molecular electrostatic potential (MEP). The higher nonlinearity of the 2-CPSC can be a potential alternative for commercially available potassium dihydrogen phosphate (KDP) and candidate for its application in nonlinear optical devices like optical limiting and optical switching.

Unveiling the influence of fluorine substitution on NLO and vibrational Properties: A computational exploration of N-(4-decylphenyl)-1-(4-(pentyloxy)phenyl)methanimine liquid crystal derivatives

This study investigates the impact of fluorine substitution on the properties of N-(4-decylphenyl)-1-(4-(pentyloxy)phenyl)methanimine liquid crystal (5O.10). By systematically replacing hydrogen atoms with fluorine within the 5O.10 molecule, a nuanced understanding of the structural alterations and consequent property variations is achieved. Density Functional Theory (DFT) computations, incorporating the B3LYP functional and the 6-311G(d,p) basis set, are employed to explore the electronic, optical, and vibrational characteristics of the studied compounds. Geometrical optimization reveals dependency of energy on fluorine substitution, while electrostatic potential (ESP) analysis highlights charge distribution variations. Dipole moment analysis elucidates fluorine’s influence on molecular asymmetry, with proximity to electronegative atoms affecting dipole moments. Nonlinear optical (NLO) analysis reveals fluorination’s impact on polarizability and hyperpolarizability, crucial for optical material design. Raman spectroscopy illustrates vibrational mode alterations induced by fluorine substitution. Overall, this comprehensive study provides valuable insights into the role of fluorine substitution in tailoring the properties of LCs, guiding the design of novel materials for diverse applications.

Comprehensive study on pyrano[3,2-c]quinoline-based indole: Synthesis, characterization, and potential for optoelectronic and photovoltaic applications

The target indolylidenehydrazinylidenemethyl-pyrano[3,2-c]quinoline (IHMPQ) was synthesized and characterized. The DFT/ B3LYP approach using the 6–311++G(d,p) basis set was used to carry out the quantum computational calculations. The energy values of certain quantum chemical properties were calculated. The molecular electrostatic potential (MEP) and non-linear optical (NLO) characteristics are investigated. The Fukui function was used to forecast the reactive sites for electrophilic and nucleophilic attack using Mulliken population analysis. The calculated NMR chemical shifts were compared to experimental results. Furthermore, the study assessed the drug-likeness of the current compounds and discovered that they adhered to Lipinski's rule of five, making them appropriate for the development of oral drugs. Scanning electron microscopy was used to analyze the topography of the IHMPQ structure. The experimental results revealed a direct allowed energy gap, with values of 2.01 eV and 3.3 eV. Notably, IHMPQ films exhibit remarkable photoluminescence and absorption properties, suggesting their suitability for optoelectronic applications. Moreover, the investigation into the J-V characteristics of IHMPQ film-based devices under diverse illuminations unveiled a distinct response to incident light. This suggests the potential utility of these devices in solar cell applications.

Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs.

The advancement in the development of second-generation drugs in the field of antihistamines represents a significant milestone in the management of allergic diseases, targeting the effects of histamine. The efficacy of bilastine in treating allergic disorders has sparked interest in investigating its polymorphism, a crucial property that impacts quality, safety, and effectiveness as per regulatory guidelines. This study examines the polymorphism of bilastine, focusing on two crystalline forms labeled as Form I and Form II. Utilizing advanced analytical techniques, the research explores the structural characteristics and molecular interactions within these forms. Geometric parameters, such as bond lengths, bond angles, and torsion angles, are examined to comprehend molecular conformations and crystal packing arrangements. Hydrogen bonding, covalent bonds, and van der Waals forces contribute to the unique supramolecular arrangements in these forms.This study provides a significant contribution to understanding bilastine's polymorphism, offering critical insights to researchers and regulatory bodies to ensure the quality, efficacy, and safety of antihistamine products. The molecular conformation of two bilastine forms was obtained through DFT with the exchange-correlation functional M06-2X and the 6-311 + + G(d,p) basis set, and the results were compared with the experimental X-ray. The atomic coordinates were obtained directly from the crystalline structures, and charge transfer was also investigated using frontier molecular orbitals (HOMO and LUMO), and MEP map in order to evaluate the energies associated with charge transfers and regions of high electron affinity. The geometric and topological parameters and intermolecular interactions in the crystals were analyzed using Hirshfeld Surface.

Assessing the gas sensing capability of undoped and doped aluminum nitride nanotubes.

CO2 and CO gas sensors are very important to recognize the insulation situation of electrical tools. ToCO explore the application of noble metal doped of aluminum nitride nanotubes for gas sensors, DFT computations according to the first principal theory were applied to study sensitivity, adsorption attributes, and electronic manner. In this investigation, platinum-doped aluminum nitride nanotubes were offered for the first time to analyze the adsorption towards CO2 and CO gases. Firm construction of platinum-doped aluminum nitride nanotubes (Pt-AlNNT) was investigated in four feasible places, and the binding energy of firm construction is 1.314 eV. Respectively, the adsorption energy between the CO2 and Pt-AlNNT systems was - 2.107 eV, while for instance of CO, the adsorption energy was - 3.258 eV. The mentioned analysis and computations are considerable for studying Pt-AlNNT as a new CO2 and CO gas sensor for electrical tools insulation. The current study revealed that the Pt-AlNNT possesses high selectivity and sensitivity towards CO2 and CO. In this research, Pt-doped AlNNT (Pt-AlNNT) has been studied as sensing materials of CO and CO2 for the first time. The adsorption process of Pt-AlNNT has been computed and analyzed through the DFT approach. DFT computations by using B3LYP functional and 6-31 + G* basis sets have been applied in the GAMESS code for sensing attributes, which contribute to potential applications.

Joint track initiation of resolvable group target

This paper studies the problem of resolvable group target track initiation (RGTI) and proposes a novel method to obtain the discrete association vectors and continuous trajectory parameters of individual targets within the group, which benefits from the fitting representations of target tracks and the utilization of group target motion constraint. Specifically, every target track within the group is modeled as a weighted sum of a same set of time basis functions with different weights, and the aim is to solve multiple pairs of association vectors and trajectory parameters, i.e., unknown weights, according to the measurement equation and group target motion constraint. Next, a joint RGTI framework, which includes track extraction, track purification, trajectory parameter and association vector correction, is proposed to transform the original complex constraint set solving problem into multiple solvable sub-problems. And the convergence of RGTI is ensured through iterative optimization of track purification, trajectory parameter correction and association vector correction. Finally, simulation example demonstrates the superiority of the proposed method compared with existing multi-target track initiation methods.

Testing the LSST Difference Image Analysis Pipeline Using Synthetic Source Injection Analysis

We evaluate the performance of the Legacy Survey of Space and Time Science Pipelines Difference Image Analysis (DIA) on simulated images. By adding synthetic sources to galaxies on images, we trace the recovery of injected synthetic sources to evaluate the pipeline on images from the Dark Energy Science Collaboration Data Challenge 2. The pipeline performs well, with efficiency and flux accuracy consistent with the signal-to-noise ratio of the input images. We explore different spatial degrees of freedom for the Alard–Lupton polynomial-Gaussian image subtraction kernel and analyze for trade-offs in efficiency versus artifact rate. Increasing the kernel spatial degrees of freedom reduces the artifact rate without loss of efficiency. The flux measurements with different kernel spatial degrees of freedom are consistent. We also here provide a set of DIA flags that substantially filter out artifacts from the DIA source table. We explore the morphology and possible origins of the observed remaining subtraction artifacts and suggest that given the complexity of these artifact origins, a convolution kernel with a set of flexible bases with spatial variation may be needed to yield further improvements.

Antimicrobial, anticancer activities, molecular docking, and DFT/B3LYP/LANL2DZ analysis of heterocyclic cellulose derivative and their Cu-complexes

In this study, novel Cu-complexes of heterocyclic cellulose which were synthesized via the reaction of carboxymethyl cellulose (CMC) from bagasse pulp with NH2NH2 to give hydrazide cellulose which easily reacted with CS2 to form salt and then cyclized in the presence of HCl to afford cellulose oxadiazole, or with hydrazine hydrate to give cellulose triazole. Furthermore, the cellulose oxadiazole and triazole moieties acting as chelating agents with metal ion Cu (II), and all synthesized compounds were examined for their spectral analysis to show the adsorption of Cu (II) on the surface of cellulose through intramolecular hydrogen bonding. Results illustrated that cellulose oxadiazole and Cu- cellulose oxadiazole exhibited antimicrobial activities more than triazole and Cu- cellulose triazole. Furthermore, anticancer results showed that both cellulose oxadiazole and triazole exhibited activity higher than Cu-cellulose oxadiazole and Cu-cellulose triazole, where the cellulose triazole showed the highest activity (IC50 = 58.7 μg/μL). Additionally, the docking simulation of the synthesized cellulose complexes with different proteins such as PDBID:3t88, PDBID:4ynt, PDBID:1tgh, PDBID:2wje, and PDBID:4hdq and shortage bond length to confirm the experimental results. Optimization of metal complexes utilized the DFT/B3LYP/LANL2DZ basis set to confirm the stability of these metals theoretically and their physical descriptors and FMO analysis.

Dual-level strategy for quantitative kinetics for the reaction between ethylene and hydroxyl radical.

The atmospheric reactions are mainly initiated by hydroxyl radical (OH). Here, we choose the C2H4 + OH reaction as a model reaction for other reactions of OH with alkenes. We use the GMM(P).L//CCSD(T)-F12a/cc-pVTZ-F12 theoretical method as the benchmark results close to the approximation of CCSDTQ(P)/CBS accuracy to investigate the C2H4 + OH reaction. The rate constants for the C2H4 + OH reaction at high-pressure limit were calculated by using the dual-level strategy. It integrates the transition state theory rate constant calculated by GMM(P).L//CCSD(T)-F12a/cc-pVTZ-F12 with the canonical variational transition state theory containing small-curvature tunneling (CVT/SCT) calculated by using the M11-L functional method with the MG3S basis set. The rate constants of C2H4 + OH at different pressures were obtained by using both the system-specific quantum Rice-Ramsperger-Kassel (SS-QRRK) theory and master equation method. The calculated results uncover that both the calculated rate constants at different pressures and temperatures are quantitatively consistent with the values obtained by the experimental measurements in the C2H4 + OH reaction. We find that the post-CCSD(T) contributions to the barrier height for the C2H4 + OH reaction are significant with the calculated value of -0.38 kcal/mol. We also find that the rate determining step is only dominated by the tight transition state under atmospheric conditions, whereas previous investigations indicated that the rate constants were controlled by both the loose and tight transition states in the C2H4 + OH reaction. The present findings unravel that it is an important factor for the effect of torsional anharmonicity on quantitative kinetics.

On a Spectral Method for β-particle Bound Excitation Collisions in Kilonovae

The interaction of β-particles with the weakly ionized plasma background is an important mechanism for powering the kilonova (KN) transient signal from neutron star mergers. For this purpose, we present an implementation of the approximate fast-particle collision kernel, described by Inokuti following the seminal formulation of Bethe, in a spectral solver of the Vlasov–Maxwell–Boltzmann equation. In particular, we expand the fast-particle plane-wave atomic excitation kernel into coefficients of the Hermite basis, and derive the relevant discrete spectral system. In this fast-particle limit, the approach permits the direct use of atomic data, including optical oscillator strengths, normally applied to photon–matter interaction. The resulting spectral matrix is implemented in the MASS-APP spectral solver framework, in a way that avoids full matrix storage per spatial zone. We numerically verify aspects of the matrix construction, and present a proof-of-principle 3D simulation of a 2D axisymmetric KN ejecta snapshot. Our preliminary numerical results indicate that a reasonable choice of Hermite basis parameters for β-particles in the KN is a bulk velocity parameter u = 0, a thermal velocity parameter α = 0.5c, and a 9 × 9 × 9 mode velocity basis set (Hermite orders of 0–8 in each dimension). For interior-ejecta sample zones, we estimate that the ratio of thermalization from large-angle (≳2.°5) bound excitation scattering to total thermalization is ∼0.002–0.003.

Electronic structure, oscillator strength, and rovibrationally resolved photodissociation of 24MgH

Aims. A series of high-precision calculations for the electronic structure of MgH have been reported in the past two decades; however, most of them d not include the core-valence correlation and still exhibit distinct differences. Furthermore, the latest high-precision results have not been applied to the studies of photodissociation dynamics. The primary motivations of this paper are to calculate a more precise electronic structure of MgH consering a core-valence correlation and to prove the photodissociation cross-sections. Methods. The electronic structure of MgH is investigated by multi-reference configuration interaction calculations with Davson correction (MRCI+Q). We performed two different sets of calculations to investigate the core-valence correlation and, as a result, obtained accurate potential energy curves (PECs) and transition dipole moments (TDMs). An extrapolation procedure was also employed to eliminate the error of basis set. Then, the photodissociation cross-sections were calculated using high-precision PECs and TDMs. Results. The PECs and TDMs of the five lowest doublet electronic states, X2Σ+, B′2Σ+, E2Σ+, A2Π, and C2Π, are obtained from calculations including core-valence correlation, termed as CV-MRCI, while PECs of the ten lowest doublet states and three quartet states are also obtained from NCV-MRCI calculations without core-valence correlation. The spectroscopic constants and band oscillator strengths are also proved with high precision levels. The equilibrium Re and vertical excitation energy Te are only 0.1% different from the measurements. Based on the CV-MRCI results, the rovibrationally resolved photodissociation cross-sections for transitions from X2Σ+ to the other four states, as well as the total local thermodynamic equilibrium cross-sections for temperatures up to 10000 K, are calculated.

Fourier-Hankel-Abel Nyquist-limited tomography: A spherical harmonic basis function approach to tomographic velocity-map image reconstruction.

A new method for the fully generalized reconstruction of three-dimensional (3D) photoproduct distributions from velocity-map imaging (VMI) projection data is presented. This approach, dubbed Fourier-Hankel-Abel Nyquist-limited TOMography (FHANTOM), builds on recent previous work in tomographic image reconstruction [C. Sparling and D. Townsend, J. Chem. Phys. 157, 114201 (2022)] and takes advantage of the fact that the distributions produced in typical VMI experiments can be simply described as a sum over a small number of spherical harmonic functions. Knowing the solution is constrained in this way dramatically simplifies the reconstruction process and leads to a considerable reduction in the number of projections required for robust tomographic analysis. Our new method significantly extends basis set expansion approaches previously developed for the reconstruction of photoproduct distributions possessing an axis of cylindrical symmetry. FHANTOM, however, can be applied generally to any distribution-cylindrically symmetric or otherwise-that can be suitably described by an expansion in spherical harmonics. Using both simulated and real experimental data, this new approach is tested and benchmarked against other tomographic reconstruction strategies. In particular, the reconstruction of photoelectron angular distributions recorded in a strong-field ionization regime-marked by their extensive expansion in terms of spherical harmonics-serves as a key test of the FHANTOM methodology. With the increasing use of exotic optical polarization geometries in photoionization experiments, it is anticipated that FHANTOM and related reconstruction techniques will provide an easily accessible and relatively low-cost alternative to more advanced 3D-VMI spectrometers.

DFT calculation and molecular docking studies of designing quinoline-derived anti-Alzheimer agents with NLO response

In the recent decade, the invention and design of novel molecules with nonlinear optical responses have become an enticing prospect for advancing optoelectronic and photonic devices. In the present work, the two novel compounds are designed from quinoline derivative, and their DFT calculation has been completed with the B3LYP/CAM-B3LYP approach and 6–311++G(d,p) basis set to inspect their electronic and geometrical nature. The TD-DFT simulation demonstrates that compounds (1–3) possess high βtot and βHRS values, which makes them suitable NLO-active materials. AutoDock Vina was used for molecular docking, and docking results demonstrate that compounds 1–3 exhibit good inhibition against the targeted enzymes (AChE and BChE). The ADMET analysis was performed to investigate the pharmacological parameters of compounds 1–3. Furthermore, all the results of the studied compounds reveal that these compounds possess merged NLO response and anti-Alzheimer characteristics.