Machine-learning reinforcement for optimizing multilayered thin films: applications in designing broadband antireflection coatings.

The design and fabrication of nanoscale multilayered thin films play an essential role in regulating the operation efficiency of sensitive optical sensors and filters. In this paper, we introduce a packaged tool that employs flexible electromagnetic calculation software with machine learning in order to find the optimized double-band antireflection coatings in intervals of wavelength from 3 to 5 µm and 8 to 12 µm. Instead of computing or modeling an extremely enormous set of thin film structures, this tool enhanced with machine learning can swiftly predict the optical properties of a given structure with >99.

Optical properties of the hydrated charged silver tetramer and silver hexamer encapsulated inside the sodalite cavity of an LTA-type zeolite.

The optical spectra in the UV-VIS region of the hydrated doubly charged tetramer Ag4(2+) and hydrated multiply charged hexamer Ag6(p+) silver clusters encapsulated inside the sodalite cavity of an LTA-type zeolite have been systematically predicted using DFT, TD-DFT and CASSCF/CASPT2 methods. The optical behaviour of the model hydrated clusters [Ag6(H2O)8(Si24H24O36)](p+) is very sensitive to their charge. Among the cations [Ag6(H2O)8(Si24H24O36)](p+), only the embedded hydrated quadruply charged silver hexamer [Ag6(H2O)8(Si24H24O36)](4+) shows a strong absorption band at ∼420 nm (blue light) and emits light in red color.

Inverting Asymmetric Confinement Potentials in Core/Thick-Shell Nanocrystals.

We investigate CdSe/ZnSe core/thick-shell nanocrystals (a.k.a.

Quantum Optical Signature of Plasmonically Coupled Nanocrystal Quantum Dots.

Small clusters of two to three silica-coated nanocrystals coupled to plasmonic gap-bar antennas can exhibit photon antibunching, a characteristic of single quantum emitters. Through a detailed analysis of their photoluminescence emissions characteristics, it is shown that the observed photon antibunching is the evidence of coupled quantum dot formation resulting from the plasmonic enhancement of dipole-dipole interaction.

Correlated structural-optical study of single nanocrystals in a gap-bar antenna: effects of plasmonics on excitonic recombination pathways.

We performed time-correlated single-photon counting experiments on individual silica coated CdSe/CdS core/thick-shell nanocrystal quantum dots (a.k.a.

Hybrid light sensor based on ultrathin Si nanomembranes sensitized with CdSe/ZnS colloidal nanocrystal quantum dots.

We report the observation of a large enhancement of the wavelength-dependent photocurrent in ultrathin silicon nanomembranes (SiNM) decorated with colloidal CdSe/ZnS nanocrystal quantum dots (NQDs). Back-gated, field-effect transistor structures based on 75 nm-thick SiNMs are functionalized with self-assembled monolayers (SAMs) preventing surface oxidation and minimizing the surface defect densities. NQDs are drop cast on the active region of the device and the photocurrent is measured as a function of the excitation wavelength across the NQD absorption region.

Elucidation of two giants: challenges to thick-shell synthesis in CdSe/ZnSe and ZnSe/CdS core/shell quantum dots.

Core/thick-shell giant quantum dots (gQDs) possessing type II electronic structures exhibit suppressed blinking and diminished nonradiative Auger recombination. We investigate CdSe/ZnSe and ZnSe/CdS as potential new gQDs. We show theoretically and experimentally that both can exhibit partial or complete spatial separation of an excited-state electron-hole pair (i.

Simultaneous determination of chloramphenicol, dexamethasone and naphazoline in ternary and quaternary mixtures by RP-HPLC, derivative and wavelet transforms of UV ratio spectra.

The application of chemometrics-assisted UV spectrophotometry and RP-HPLC to the simultaneous determination of chloramphenicol, dexamethasone and naphazoline in ternary and quaternary mixtures is presented. The spectrophotometric procedure is based on the first-order derivative and wavelet transforms of ratio spectra using single, double and successive divisors. The ratio spectra were differentiated and smoothed using Savitzky-Golay filter; whereas wavelet transform realized with wavelet functions (i.

Reaction dynamics of O(¹D) + HCOOD/DCOOH investigated with time-resolved Fourier-transform infrared emission spectroscopy.

We investigated the reaction dynamics of O((1)D) towards hydrogen atoms of two types in HCOOH. The reaction was initiated on irradiation of a flowing mixture of O3 and HCOOD or DCOOH at 248 nm. The relative vibration-rotational populations of OH and OD (1 ≦ v ≦ 4, J ≤ 15) states were determined from time-resolved IR emission recorded with a step-scan Fourier-transform spectrometer.

Theoretical study on the reaction of the methylidyne radical, CH(X(2)Π), with formaldehyde, CH2O.

A theoretical study of the mechanism and kinetics of the CH(X(2)Π) + H2C═O reaction was carried out by ab initio molecular orbital theory based on the CCSD(T)/aug-cc-pVTZ//BHandHLYP/aug-cc-pVDZ method in conjunction with statistical theoretical kinetic VTST and RRKM Master Equation calculations. The potential energy surface for the cis/trans-HCOH + CH reactions was also examined. Calculated results show that the association reaction of CH and CH2O occurs by addition of the CH radical onto the oxygen atom, cycloaddition onto the C═O bond, and, for a small fraction, insertion of CH into a C-H bond, forming CH2C-O-CH, cyclic H2COCH, and CH2CHO, respectively.

UV spectrophotometric simultaneous determination of paracetamol and ibuprofen in combined tablets by derivative and wavelet transforms.

The application of first-order derivative and wavelet transforms to UV spectra and ratio spectra was proposed for the simultaneous determination of ibuprofen and paracetamol in their combined tablets. A new hybrid approach on the combined use of first-order derivative and wavelet transforms to spectra was also discussed. In this application, DWT (sym6 and haar), CWT (mexh), and FWT were optimized to give the highest spectral recoveries.

UV spectrophotometric simultaneous determination of cefoperazone and sulbactam in pharmaceutical formulations by derivative, Fourier and wavelet transforms.

Signal processing methods based on the use of derivative, Fourier and wavelet transforms were proposed for the spectrophotometric simultaneous determination of cefoperazone and sulbactam in powders for injection. These transforms were successfully applied to UV spectra and ratio spectra to find suitable working wavelengths. Wavelet signal processing was proved to have distinct advantages (i.

Theoretical modeling of optical properties of Ag8 and Ag14 silver clusters embedded in an LTA sodalite zeolite cavity.

Optical properties of silver Ag(n) nanoclusters are demonstrated to be dependent on their size, structure and charge state. It is found that when being contained in the sodalite cavity of LTA zeolite the tetradecanuclear hexacation silver cluster Ag14(6+) is stable. Its lower-lying states and optical spectrum are theoretically determined using the quantum chemical TD-DFT method.

Visible to near-infrared sensitization of silicon substrates via energy transfer from proximal nanocrystals: further insights for hybrid photovoltaics.

We provide a unified spectroscopic evidence of efficient energy transfer (ET) from optically excited colloidal nanocrystal quantum dots (NQDs) into Si substrates in a broad range of wavelengths: from visible (545 nm) to near-infrared (800 nm). Chemical grafting of nanocrystals on hydrogenated Si surfaces is achieved via amine-modified carboxy-alkyl chain linkers, thus ensuring complete surface passivation and accurate NQD positioning. Time-resolved photoluminescence (PL) has been measured for a set of CdSe/ZnS and CdSeTe/ZnS NQDs of various sizes and compositions grafted on Si and SiO2 substrates.

Dynamics of the reactions of O(1D) with CD3OH and CH3OD studied with time-resolved Fourier-transform IR spectroscopy.

We investigated the reactivity of O((1)D) towards two types of hydrogen atoms in CH(3)OH. The reaction was initiated on irradiation of a flowing mixture of O(3) and CD(3)OH or CH(3)OD at 248 nm. Relative vibration-rotational populations of OH and OD (1 ≤ v ≤ 4) states were determined from their infrared emission recorded with a step-scan time-resolved Fourier-transform spectrometer.

Efficient radiative and nonradiative energy transfer from proximal CdSe/ZnS nanocrystals into silicon nanomembranes.

We demonstrate efficient excitonic sensitization of crystalline Si nanomembranes via combined effects of radiative (RET) and nonradiative (NRET) energy transfer from a proximal monolayer of colloidal semiconductor nanocrystals. Ultrathin, 25-300 nm Si films are prepared on top of insulating SiO(2) substrates and grafted with a monolayer of CdSe/ZnS nanocrystals via carboxy-alkyl chain linkers. The wet chemical preparation ensures that Si surfaces are fully passivated with a negligible number of nonradiative surface state defects and that the separation between nanocrystals and Si is tightly controlled.

Kinetic study of the 2-naphthyl (C10H7) radical reaction with C2H2.

The kinetics for the gas-phase reaction of 2-naphthyl radical with acetylene has been measured by monitoring the C10H7O2 radical in the visible region employing cavity ringdown spectrometry (CRDS) using 2-C10H7Br as a radical source photolyzing at 193 nm in the presence of a small fixed amount of O2 at 40 Torr pressure with Ar as a diluent. Absolute rate constants measured at temperatures between 303 and 448 K can be expressed by the following Arrhenius equation: k(T) = (3.36 +/- 0.

Ab initio study on the oxidation of NCN by OH: prediction of the individual and total rate constants.

The mechanism for the reaction of NCN with OH has been investigated by ab initio molecular orbital and transition-state theory calculations. The potential energy surface (PES) was calculated by the highest level of the modified GAUSSIAN-2 (G2M) method, G2M(CC1). The barrierless association process of OH + NCN --> OH.

Electronic structure of 1,3,5-triaminobenzene trication and related triradicals: doublet versus quartet ground state.

Quantum chemical calculations have been carried out to determine the electronic ground state of the parent 1,3,5-triaminobenzene trication triradical (TAB3+,C6H9N3 3+) containing a six-membered benzene ring coupled with three exocyclic amino NH(*+)2 groups, each containing an unpaired electron, as the simplest model for high-spin polyarylamine polycations. Related triradicals, including the 1,3,5-trimethylenebenzene (TMB, C9H9) and its nitrogen derivatives such as the monocation C8H9N+, the dication C7H9N2 2+, and the neutral C8H8N, C7H7N2, and C6H6N3 systems containing NH groups, have also been considered. Results obtained using the CASSCF [multiconfigurational complete active space (SCF--self-consistent field)] method, with active spaces ranging from (9e/9o) to (15e/12o), followed by second-order perturbation theory [CASPT2 and MS-CASPT2 (MS--multistate)] with polarized 6-311G(d,p) and natural orbital (ANO-L) basis sets reveal the following: (i) both TAB3+ and TMB (D3h) have a quartet 4A"1 ground state with doublet-quartet 2B1-4A"1 energy gaps of 8.

Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor.

The rate coefficient of the gas-phase reaction C(2)H + H(2)O-->products has been experimentally determined over the temperature range 500-825 K using a pulsed laser photolysis-chemiluminescence (PLP-CL) technique. Ethynyl radicals (C(2)H) were generated by pulsed 193 nm photolysis of C(2)H(2) in the presence of H(2)O vapor and buffer gas N(2) at 15 Torr. The relative concentration of C(2)H radicals was monitored as a function of time using a CH* chemiluminescence method.