Miracle-dz/UniFAR-FTUs huggingface dataset:
The calculation of excited states with quantum Monte Carlo. II. Vibrational excited states

Using a new Monte Carlo method for computing properties of excited quantum states, correlation function quantum Monte Carlo, we calculate the lowest ten vibrational excited state energies of H2O and H2CO in the Born–Oppenheimer approximation. The statistical errors for H2O are 0.1 cm−1 for the ground state and 15 cm−1 for the tenth excited state while for H2CO they are 2 cm−1 for the ground state and 30 cm−1 for the eighth excited state. The algorithm presented here is easily extensible to larger systems.
Thioacidolysis of Lignin: Comparison with Acidolysis

Abstract Arylglycerol-ether bonds of lignin samples or model compounds vera selectively cleaved by treatment with dioxane-ethanethiol (9/1, v/v) and 0.2 N HBF4 etherate or 0.2 N BF3 etherate at 100°C for four hour3. Monomers resulting from “thioacidolysis” were identified by gas chroraatography-mass spectrometry of their trimethylslly derivatives. Compared to acidolysls (dloxane-water, 0.2 N HCL, 100°C 4h), thioacidolysis yields less complex mixtures of monomers. The monomer yields for lignin thioacidolysis were also higher than for acidolysls. This increase was particularly evident for hardwood lignins.
Kinetic study of N-pentane oxidation

Abstract The oxidation of H-pentane is studied in a jet-stirred flow reactor in the temperature range 950-1050K at atmospheric pressure for a wide range of fuel-oxygen equivalence ratios (0.2 to 2.0). A chemical kinetic reaction mechanism developed from previous studies on smaller hydrocarbons and extended to C5 species is used to reproduce the experimental data. Good agreement between computed and measured concentrations of major chemical species is obtained for the entire range of experimental conditions. The major reaction paths for H-pentane consumption and for the formation of the main products are identified. The same mechanism is used to model experiments performed by other investigators on n-pentane oxidation in reactors or in a shock tube. The experimental concentration profiles of the chemical species in a jet-stirred reactor between 1000 and 1250 K. are closely reproduced, as well as the ignition delays measured behind a reflected shock wave up to 1400K.
Fabrication of Highly Ordered InSb Nanowire Arrays by Electrodeposition in Porous Anodic Alumina Membranes

Highly ordered near-stoichiometrical polycrystalline InSb nanowire arrays have been fabricated by direct current (dc) electrodeposition inside the nanochannels of anodic alumina membranes (AAMs) and subsequent annealing. X-ray diffraction patterns and X-ray energy dispersion analysis reveal the change of crystal structure and the ratio of indium to antimony due to the deposition potential. The results show that cubic-phase InSb nanowire arrays can be achieved by using certain deposition potential and subsequent annealing. Transmission electron microscopy and scanning electron microscopy results demonstrate that these InSb nanowires are uniform with diameters about 50 nm, corresponding to the pore diameter of the AAMs. Raman spectrum further demonstrates the InSb nanowire with high crystal quality.
Gas assisted focused electron beam induced etching of alumina

This study investigates focused electron beam induced etching for the removal of alumina particles on patterned extreme ultra violet (EUV) mask using nitrosyl chloride (NOCl) as assist gas. As potential contaminant, particles of aluminum oxide (alumina, Al2O3) have been successfully removed, leaving the underlying layers undamaged. Particles were applied onto an EUV mask, consisting of a multilayer Bragg mirror capped with a thin ruthenium layer and a structured tantalum nitride (TaN∕TaON) absorber/antireflective film. Alumina particles were selectively etched using the chlorine-based gas, NOCl. Neither the Ru nor the absorber was significantly etched during the process in spite of a square area scanned by the focused electron beam being larger than the particle. The process resolution is discussed based on Monte Carlo electron scattering simulations. Thermodynamic driving forces for the electron-induced reactions and its selectivity are discussed and a chemical rationale is proposed.
Optimization of molecular-weight distribution using batch-to-batch adjustments

A batch-to-batch optimization methodology for producing a desired molecular-weight distribution (MWD) using an approximate model is presented. The method uses fundamental polymer knowledge in order to simplify an otherwise complicated optimization problem and provide significant freedom in manipulated variable selection. A measurement of the MWD at the end of the batch is used to update manipulated variable trajectories for the next batch, thus iterating into a good operating policy. The optimization approach is then extended for use as an on-line control method. To achieve this, it was necessary to address the modeling of highly correlated measurement error typically observed in the MWD measurements. A multivariable statistical process control (MSPC) monitoring scheme is developed for deciding when a new batch optimization is required. The optimizer remains on, but dormant, while the desired MWD is being produced, and it re-optimizes the process quickly if the process changes and a poor quality polymer is produced. The combined MSPC/batch-to-batch optimizer is demonstrated on a simulated semi-batch polystyrene reactor.
Tensile strength of simple liquids predicted by a model of molecular interactions

Using a new surface energy for the formation of the critical cluster, a model for the vapour bubble formation within a liquid under tension is presented in this paper. A face centered cubic lattice structure and London dispersion force between molecules are assumed for the simple liquids concerned. The tensile strength evaluated by this model is in agreement with the experimental results of Beams (1959) and Briggs (1950, 1951, 1955). Especially good agreement is attained for water including the variation in the tensile strength with temperature.
Room-Temperature Synthesis and Characterization of Nanocrystalline CdS, ZnS, and CdxZn1-xS

A novel and simple chemical reduction route at room temperature is described to synthesize nanocrystalline CdS, ZnS, and CdxZn1-xS. In the method, anhydrous CdCl2, or ZnCl2, S, and KBH4 powders react at room temperature in various organic solvents, and the effect of the solvent on the quality of the nanoparticle product is investigated. Among the solvents used, tetrahydrofuran is shown to produce the highest quality single-phase nanoparticles. The nanoparticles are characterized by X-ray diffraction, transmission electron microscopy, UV−vis absorption, and photoluminescence. The particle size ranges from 4 to 8 nm. In the CdxZn1-xS, the lattice structure gradually changes from cubic to hexagonal with increasing percentage of Zn in the ternary compound CdxZn1-xS. The nanoparticles exhibit broad emission peaks that shift to shorter wavelength with increasing percentage of Zn in the ternary compound CdxZn1-xS. The control of the composition of CdxZn1-xS nanoparticles may lead to the development of ideal mate.
Molecular Design of Prostaglandin Probes in Brain Research: High, Specific Binding to a Novel Prostacyclin Receptor in the Central Nervous System.

Molecular design to develop a stable biochemical probe for a study of the role of prostacyclin (PGI2) in the brain led to the discovery of (15R)-16-m-tolyl-17,18,19,20-tetranorisocarbacylin (referred to as 15R-TIC), that selectively bind to a novel PGI2 receptor, IP2, expressed in the central nervous system (CNS). This artificial prostaglandin with the 15R configuration exhibits high binding affinity for the IP2 receptor in the thalamus (IC50 = 32 nM) and weak affinity for the peripheral-type PGI2 receptor, IP1, in the NTS (IC50 = 1.2 μM). The length of the ω side-chain and the position of the methyl substituent on the aromatic ring strongly influence the binding characteristics. The features of the IP2 receptor were elucidated by quantitative mapping, specificity studies, and Scatchard analysis, as well as by a study using knockout mice with a tritium-labeled 15R-TIC and related radioligands. In order to conduct in vivo PET studies, a rapid methylation reaction using methyl iodide and an excess amount of.
Full Physical Preparation of Size-Selected Gold Nanoparticles in Solution: Laser Ablation and Laser-Induced Size Control

Colloidal gold nanoparticles with a broad size distribution were prepared by laser ablation of a gold metal plate in an aqueous solution of sodium dodecyl sulfate (SDS) and were fragmented under irradiation of a 532 nm laser at different SDS concentrations and laser fluences. Gold nanoparticles with a desired average size (1.7−5.5 nm in diameter) were prepared by tuning properly the surfactant concentration and the laser fluence. The concentration of SDS was found to be higher than a critical micelle concentration so as to gain a significant size reduction and to obtain stable final products. Laser ablation in combination with the laser-induced size control provides a versatile full physical preparation method of size-selected gold nanoparticles.
Organic vapour sensing by current response of porous silicon layer

In this paper, a porous silicon (PS) layer is investigated as a sensing material to detect organic vapours with low concentration. To do this, PS sensors with membrane structure were designed and fabricated. The sensors were made by applying the technologies of membrane formation by anisotropic etching of silicon and PS formation by anodization in HF solution. From fabricated sensors, current-voltage (I-V) curves were measured for ethanol (called alcohol), methanol and acetone gases evaporated from 0.1-0.5% solution concentrations at 36°C. As a result, all curves showed rectifying behaviour due to a diode structure between Si and the PS layer. The conductance of our sensors mostly increased along with the organic solution concentration at a high voltage of 5 V, but the built-in potential on the measured I-V curve was lowered with it by the adsorption effect of the organic vapours with high dipole moment.
An atomistic simulation study of the effect of dopants on the morphology of YLiF4

Solid-state optical materials are a continuing field of study that has many important applications including lasers. YLiF4 is one material has been studied in detail however, no studies into the surface properties or crystal morphology have been carried out. This paper summaries the key findings of a bulk study into the material and extends it to consider the morphology of pure YLiF4 before looking at the segregation of rare earth dopants to the low index surfaces. The presence of these dopants at the surfaces is shown to have a stabilising effect on some of the indices resulting in a lowering of the surface energy. By considering the optimum dopant coverage at all surfaces, a prediction for the doped La:YLiF4 crystal is made. (© 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
A comparison of green chemistry metrics for two methods of bromination and nitration of bis-pyrazolo[3,4-b;4′,3′-e]pyridines

Abstract Green chemistry metrics (E-factor, atom economy, reaction mass efficiency) and the EcoScale have been compared for conventional heating and microwave assisted bromination and nitration of bis-pyrazolo[3,4-b;4′,3′-e]pyridines. The major advantages in microwave-assisted reactions in relation to traditional evaluation of the process have encompassed higher yields, shorter reaction time and higher selectivity. The microwave-assisted reactions have shown better green chemistry parameters and EcoScale ranks than those in conventionally heated reactions. Mass reaction efficiency values have been critical for considering ‘green’ the reactions conducted under traditional conditions. Additional advantages of using microwaves, not considered in calculated parameters, include easier purification of the reaction mixture and isolation of the product.
Dynamic Tuning of Photoluminescent Dyes in Crystalline Colloidal Arrays

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Boron Doping of Graphene for Graphene–Silicon p–n Junction Solar Cells

Monolayer graphene is a one-atom thick sheet of carbon atoms densely packed into a 2D honeycomb lattice. Because monolayer graphene combines high electron mobility with atomic thickness, it has been considered one of the most promising candidate materials for future nanoelectronics. [ 2 ] Graphene has a conductivity of ∼ 10 6 S m − 1 and absorbs only ∼ 2.3% of the visible light. The most remarkable feature of graphene is that it is a Dirac solid, with the electron energy being linearly dependent on the wave vector near the vertices of the hexagonal Brillouin zone. Graphene exhibits a room-temperature fractional quantum Hall effect and an ambipolar electric-fi eld effect along with ballistic conduction of charge carriers. [ 3–6 ] In addition, the speed of electron movement in graphene reaches 1/300 of the speed of light and its electronic behavior needs to be described by relativistic quantum mechanics. All of these unique characteristics have led to a lot of novel electrical properties. [ 7 ] The physical and chemical modifi cation of graphene can greatly expand its application and in some cases modifi ed graphene can even replace silicon-based materials. Chemical modifi cation of graphene has mainly concentrated on doping and synthetic derivatization. Doping is a common approach to tailor the electronic properties of semiconductor materials. [ 6 ] For instance, after doping with nitrogen or boron atoms, carbon nanotubes (CNTs) become n-type or p-type, respectively. [ 8 , 9 ] Doping can also dramatically alter the electrical properties of graphene. [ 10 ] Theoretical studies show that substitutional doping can modulate the band structure of graphene, leading to a metal–semiconductor transition; thus the applications of graphene can be greatly improved and expanded. Doped graphene may possess many fascinating properties such as superconduction, ferromagnetism, etc., which can potentially enable its widespread application. [ 5 , 6 , 11–16 ] Therefore,
Cometabolic Degradation of TCE and DCE Without Intermediate Toxicity

Trichloroethylene (TCE) and cis-1,2-dichloroethylene (DCE) cometabolic degradation by a filamentous, phenol-oxidizing enrichment from a surface-water source were investigated in batch tests. No intermediate toxicity effects were evident during TCE or DCE degradation for loadings up to 0.5 mg TCE/mg VSS or 0.26 mg DCE/mg VSS. Phenol addition up to 40 mg/L did not inhibit TCE or DCE degradation. TCE specific degradation rates ranged from 0.28 to 0.51 g TCE/g VSS-d with phenol present, versus an average endogenous rate of 0.18 g TCE/g VSS-d. DCE specific degradation rates ranged from 0.79 to 2.92 g DCE/g VSS-d with phenol present, versus 0.27 to 1.5 g DCE/g VSS-d for endogenous conditions. There was no inhibition of DCE degradation rates at concentrations as high as 83 mg/L. TCE degradation rates declined between 40 and 130 mg/L TCE. Perchloroethylene, 1,1,1-trichloroethane, and chloroform were not degraded.
Development of CdxZn1−xTe alloy thin films for tandem solar cell applications

We report our development efforts for CdxZn1−xTe alloy thin films for tandem solar cells. We used three aspects of CdTe solar cell fabrication considered key to high performance: high‐temperature deposition, post‐deposition CdCl2 heat treatment, and use of O2 ambient during device processing. We used bilayers of CdTe and ZnTe as the basis for the formation of CdxZn1−xTe alloy. Use of oxygen at any stage of the processing proved to be problematic due to the formation of ZnO, which resulted in two‐phase mixture of CdTe and ZnO. These results can explain the poor performance of CdxZn1−xTe alloy thin‐film solar cells reported by several groups. We carried out oxygen free processing of the bilayer stacks and post‐deposition heat treatments. Heat treatment in the presence of CdCl2 vapor resulted in the interaction between ZnTe and CdCl2 and the loss of Zn in the form of ZnCl2. Heat treatments of the stack in He ambient resulted in the interdiffusion of the two layers. The composition profiles of the intermixed alloy region were influenced mainly by temperature and the time of the treatment. It is possible to obtain either uniform or graded alloy profiles by adjusting the two parameters. It is possible to adjust the composition of the resuting alloy by adjusting the thickness ratio of CdTe and ZnTe layers. We discuss suitability of the alloy formation using the CdTe/ZnTe bilayers for the top cell fabrication of two‐junction tandem solar cells. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Enzymatic synthesis of kojic acid esters and their potential industrial applications

In this paper, enzymatic methods for the synthesis of 5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one (kojic acid) esters are reviewed. Important process parameters related to the synthesis of kojic acid esters such as the type of immobilized lipase, solvent, temperature, initial water activity, water content, pH, metal salts, enzyme loading, substrates mole ratio, and acyl donors are highlighted and discussed. The properties of kojic acid esters related to their solubility, stability, cytotoxicity, depigmenting activity, tyrosinase inhibitory, metal-chelating, anti-oxidant, and other biological activities are also highlighted. At present, kojic acid and its esters are widely used in cosmetic and skin health industries as skin whitening agents. The advantages and disadvantages of various kojic acid esters are compared and possible industrial applications of these derivatives are also discussed.
Representation and Reality by Language: How to Make a Home Quantum Computer?

: A set theory model of reality, representation and language based on the relation of completeness and incompleteness is explored. The problem of completeness of mathematics is linked to its counterpart in quantum mechanics. That model includes two Peano arithmetics or Turing machines independent of each other. The complex Hilbert space underlying quantum mechanics as the base of its mathematical formalism is interpreted as a generalization of Peano arithmetic: It is a doubled infinite set of doubled Peano arithmetics having a remarkable symmetry to the axiom of choice. The quantity of information is interpreted as the number of elementary choices (bits). Quantum information is seen as the generalization of information to infinite sets or series. The equivalence of that model to a quantum computer is demonstrated. The condition for the Turing machines to be independent of each other is reduced to the state of Nash equilibrium between them. Two relative models of language as game in the sense of game theory and as ontology of metaphors (all mappings, which are not one-to-one, i.e. not representations of reality in a formal sense) are deduced.
On the trans-cis controversy in Ti-TADDOLate-catalysed cycloadditions. Experimental indications for the structure of the reactive catalyst-substrate intermediate

In order to investigate the structure of the reactive intermediate in the titanium-catalysed 1,3-dipolar cycloaddition, a series of reactions catalysed by TiX(PriO)3 and TiX(PriO)-TADDOLate [X = Cl, Br, CF3SO3 (OTf)] complexes have been performed. The 1,3-dipolar cycloaddition between benzylidenephenylamine N-oxide and 3-[(E)-but-2′-enoyl]-1,3-oxazolidin-2-one is catalysed by 20 mol% TiCl(PriO)3 to give primarily the exo-isoxazolidine. If the chloride ligand of the catalyst is substituted with more bulky ligands such as bromide and trifluoromethanesulfonate, the selectivity of the reaction changes to give primarily the endo-isoxazolidine. The same change in diastereoselectivity from exo to endo is also observed by the application of TiX(PriO)-TADDOLate (X = Cl, Br, OTf) complexes as catalysts for the analogous reaction. On the basis of these results, NMR spectral investigations and MM2 models, the most reactive intermediate in the TiCl(PriO)3 catalysed cycloaddition is proposed to be an octahedral complex in which the chloride ligand is located in the axial position relative to the plane defined by the two carbonyl oxygen atoms from 3-[(E)-but-2′-enoyl]-1,3-oxazolidin-2-one and two alkoxide ligands. The structure of the reactive intermediate in the TiIV-TADDOLate-catalysed 1,3-dipolar cycloaddition and Diels–Alder reactions is also briefly discussed on the basis of the results obtained.
11% Efficient Perovskite Solar Cell Based on ZnO Nanorods: An Effective Charge Collection System

A perovskite solar cell based on ZnO nanorods was prepared, and its photovoltaic performance was investigated. ZnO nanorods were grown on the ZnO seed layer from solution, and their diameters and lengths were controlled by precursor concentration and growth time. CH3NH3PbI3 perovskite infiltrated ZnO nanorods showed a power conversion efficiency of 11.13% with short-circuit current density Jsc of 20.08 mA/cm2, open-circuit voltage Voc of 991 mV and fill factor of 0.56. Square spectral feature of external quantum efficiency (EQE) was observed, where EQE exceeded 80% in almost the entire wavelength range from 400 to 750 nm, and the integrated current density of 20.03 mA/cm2 calculated from EQE data was in good agreement with the observed Jsc. Compared to the perfect spectral response of ZnO nanorods, a perovskite solar cell based on TiO2 nanorods exhibited an integrated current density (16 mA/cm2) much lower than the measured Jsc (20.9 mA/cm2). In addition, time-limited photocurrent response under 530 and 7.
The effects of interest, inflation, current account and share prices differentials on the out-of-sample exchange rate predictability.

Previous literature suggested that beating the random walk forecast of the exchange rate is a difficult task to do. The purpose of this study is to test to which extend the bond yield rate, the inflation rate, the current account rate and the share prices differentials affect the out-ofsample predictability of the exchange rate. The effects of these macro-economic variables on seven different exchange rates will be estimated by ARDL-models. In-sample estimations and short-run and long-run out-of-sample forecasts will be computed via these Models. The out-ofsample forecasts will be offset against the random walk. The results of these forecasts suggest that six out of 14 forecasts of the ARDL-models can beat the random walk, according to the Diebold-Mariano test. Therefore, there can be concluded that the used macro-economic differentials are able to improve the out-of-sample predictability of the exchange rate.