Search results for "init"
showing 10 items of 6629 documents
Semi-empirical Hartree-Fock calculations for KNbO 3 and KTaO 3
1997
As a first step in modeling the electronic structure of Perovskite-type ferroelectric mixed crystals K(Nb,Ta)O3, semiempirical calculations for pure KNbO3 and KTaO3 are performed with the intermediate neglect of the differential overlap (INDO) quantum chemical method. The calculations are mostly done for 40-atom supercells. The choice of the INDO parameters based on the comparison of results with ab initio and experimental data is discussed. INDO results for the equilibrium geometry and the (Gamma) -TO phonon frequencies are given. The results show that the accuracy of the INDO method is sufficient for reliably reproducing the energy differences on the order of 1 mRy (per formula unit) scal…
Electronic Structures and Spectroscopic Properties of 6π-Electron Ring Molecules and Ions E2N2 and E42+ (E = S, Se, Te)
2004
The electronic structures and molecular properties of square-planar 6π-electron ring molecules and ions E2N2 and E42+ (E = S, Se, Te) were studied using various ab initio methods and density functionals. All species were found to contain singlet diradical character in their electronic structures. Detailed analysis of the CAS wave function of S2N2 in terms of different valence bond structures gives the largest weight for a Lewis-type singlet diradical VB structure in which the two unpaired electrons reside on nitrogen atoms, though the relative importance of the different VB structures is highly dependent on the level of theory. The diradical character in both E2N2 and E42+ was found to incr…
Caries arresting effect of silver diamine fluoride on dentine carious lesion with S. mutans and L. acidophilus dual-species cariogenic biofilm
2013
OBJECTIVES: This in vitro study investigated the effects of silver diamine fluoride (SDF) on dentine carious lesion with cariogenic biofilm. STUDY DESIGN: Thirty human dentine blocks were inoculated with Streptococcus mutans and Lactobacillus acidophilus dual-species biofilm to create carious lesion. They were equally divided into test and control group to receive topical application of SDF and water. After incubation anaerobically using micro-well plate at 37oC for 7 days, the biofilms were evaluated for kinetics, morphology and viability by colony forming units (CFU), scanning electron microscopy (SEM), and confocal microscopy (CLSM), respectively. The carious lesion underwent crystal cha…
Short hydrogen bonds enhance nonaromatic protein-related fluorescence
2021
Significance Intrinsic fluorescence of nonaromatic amino acids is a puzzling phenomenon with an enormous potential in biophotonic applications. The physical origins of this effect, however, remain elusive. Herein, we demonstrate how specific hydrogen bond networks can modulate fluorescence. We highlight the key role played by short hydrogen bonds, present in the protein structure, on the ensuing fluorescence. We provide detailed experimental and molecular evidence to explain these unusual nonaromatic optical properties. Our findings should benefit the design of novel optically active biomaterials for applications in biosensing and imaging.
The kinetic MC modelling of reversible pattern formation in initial stages of thin metallic film growth on crystalline substrates
2003
Abstract The results of kinetic MC simulations of the reversible pattern formation during the adsorption of mobile metal atoms on crystalline substrates are discussed. Pattern formation, simulated for submonolayer metal coverage, is characterized in terms of the joint correlation functions for a spatial distribution of adsorbed atoms. A wide range of situations, from the almost irreversible to strongly reversible regimes, is simulated. We demonstrate that the patterns obtained are defined by a key dimensionless parameter: the ratio of the mutual attraction energy between atoms to the substrate temperature. Our ab initio calculations for the nearest Ag–Ag adsorbate atom interaction on an MgO…
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2
2016
The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the complete active space self-consistent field (CASSCF) and the complete active space second-order perturbation theory (CASPT2) methods: (i) CASSCF optimized structures and energies corrected with the CASPT2 method at the CASSCF geometries and (ii) CASPT2 optimized geometries and energies. A direct comparison between these strategies is drawn, yielding qualitatively similar results within a static framework. A number of analyses are performed to assess t…
Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy.
2014
First-principles Raman spectra have been computed for several new vaterite structural models that have been recently proposed, and compared with spectra recorded on a set of biogenic, geological and synthetic samples. This set includes new measurements collected on Herdamania momus spicules (Great Barrier Reef, Queensland, Australia), which are known to have purity and crystallinity that are higher than for other biogenic samples. Overall, due to the close structural connection between the various models, the computed Raman spectra are found to be broadly similar. However, the spectra obtained for the two most stable models (monoclinic C2 and trigonal P3221, corresponding to two different p…
Ring diameter effects on determination of field-saturated hydraulic conductivity of different loam soils
2017
Abstract Establishing ring diameter effects on the field-saturated soil hydraulic conductivity, Kfs, determined with ponding infiltrometer methods can help to find a compromise between the need to sample a large area with an individual measurement and the impracticality of using large rings in the field. Five ring sizes (diameter, D = 5.5, 10.9, 16.0, 27.8 and 31.8 cm) were used to determine Kfs by the simplified falling head (SFH) technique in four loamy soils with different salinity (electrical conductivity of saturated extract, ECe = 0.9–29.4 dS/m) and sodicity (exchangeable sodium percentage, ESP = 2.7–81.3%) levels. According to USDA classification, two soils were non-saline, non-sodic…
High resolution spectroscopy and channel-coupling treatment of the A 1Σ+–b 3Π complex of NaRb
2002
The paper presents the study of the fully mixed A 1Σ+–b 3Π complex of the NaRb molecule based on high-resolution sub-Doppler spectroscopy and intensity measurements, ab initio relativistic calculations of energies, transition moments and spin–orbit interactions, as well as an inverted channel-coupling approach (ICCA) deperturbation analysis. A two-laser V-type pump–probe excitation scheme was employed to obtain A←X transition frequencies to 16 A-state vibrational levels from v=6 to v=21 with J from 8 to 23. Additionally, relative intensities in laser-induced A→X fluorescence spectra have been recorded, including progressions with all observable transitions to the ground state vibronic level…
Characterization of adsorbed water in MIL-53(Al) by FTIR spectroscopy and ab-initio calculations
2015
Here, we report ab-initio calculations developed with a twofold purpose: understand how adsorbed water molecules alter the infrared spectrum of the metal-organic framework MIL-53(Al) and to investigate which are the associated physico-chemical processes. The analyzed structures are the two anhydrous narrow (np⊘) and large (lp⊘) pore forms and the hydrated narrow pore form (np-H2O) of the MIL-53(Al). For these structures, we determined their corresponding infrared spectra (FTIR) and we identified the vibrational modes associated to the dominant spectral lines. We show that wagging and scissoring modes of CO2 give flexibility to the structure for facilitating the lp⊘- np⊘ transition. In our s…