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Samples of ZrO2 ceramics with different concentrations of impurity titanium ions were synthesized by mixing zirconium and titanium oxide powders in different mass ratios. The X-ray diffraction analysis was used to determine the phase composition, lattice parameters, and crystallite size of the ceramics with varying dopant concentrations. Upon irradiation of the samples with 220 MeV Xe ions to a fluence of 1010 ions/cm2, a decrease in the intensity of the pulsed cathodoluminescence band at 2.5 eV was observed. Additionally, ion irradiation resulted in the emergence of a new thermoluminescence peak at 450–650 K attributed to radiation-induced traps of charge carriers. Further analysis revealed that the thermoluminescence curves of samples irradiated with electrons and ions comprise a superposition of several elementary peaks. Notably, a complex non-monotonic dependence of cathodo- and thermoluminescence intensity on titanium concentration was observed, suggesting the influence of concentration quenching and the presence of tunneling transitions. [ABSTRACT FROM AUTHOR]

Gd3+ and Sm3+ co-activation, the effect of cation substitutions and the creation of cation vacancies in the scheelite-type framework are investigated as factors influencing luminescence properties. AgxGd((2−x)/3)−0.3−ySmyEu3+0.3☐(1−2x)/3WO4 (x = 0.50, 0.286, 0.20; y = 0.01, 0.02, 0.03, 0.3) scheelite-type phases (AxGSyE) have been synthesized by a solid-state method. A powder X-ray diffraction study of AxGSyE (x = 0.286, 0.2; y = 0.01, 0.02, 0.03) shows that the crystal structures have an incommensurately modulated character similar to other cation-deficient scheelite-related phases. Luminescence properties have been evaluated under near-ultraviolet (n–UV) light. The photoluminescence excitation spectra of AxGSyE demonstrate the strongest absorption at 395 nm, which matches well with commercially available UV-emitting GaN-based LED chips. Gd3+ and Sm3+ co-activation leads to a notable decreasing intensity of the charge transfer band in comparison with Gd3+ single-doped phases. The main absorption is the 7F0 → 5L6 transition of Eu3+ at 395 nm and the 6H5/2 → 4F7/2 transition of Sm3+ at 405 nm. The photoluminescence emission spectra of all the samples indicate intense red emission due to the 5D0 → 7F2 transition of Eu3+. The intensity of the 5D0 → 7F2 emission increases from ~2 times (x = 0.2, y = 0.01 and x = 0.286, y = 0.02) to ~4 times (x = 0.5, y = 0.01) in the Gd3+ and Sm3+ co-doped samples. The integral emission intensity of Ag0.20Gd0.29Sm0.01Eu0.30WO4 in the red visible spectral range (the 5D0 → 7F2 transition) is higher by ~20% than that of the commercially used red phosphor of Gd2O2S:Eu3+. A thermal quenching study of the luminescence of the Eu3+ emission reveals the influence of the structure of compounds and the Sm3+ concentration on the temperature dependence and behavior of the synthesized crystals. Ag0.286Gd0.252Sm0.02Eu0.30WO4 and Ag0.20Gd0.29Sm0.01Eu0.30WO4, with the incommensurately modulated (3 + 1)D monoclinic structure, are very attractive as near-UV converting phosphors applied as red-emitting phosphors for LEDs. [ABSTRACT FROM AUTHOR]

The authors discuss the computational method used in lead discovery. The topics of interest include the Monte Carlo combinatorial growth algorithm generating low-free-energy ligands in the protein binding site and application of this method in the picomolar inhibitors designed for the human carbonic anhydrase.

A small molecular growth program methodology was designed.Results have shown that through this design, individual optimized ligands can be generated ubiquitously. Various candidate leads were generated and screened according to the ease of synthesis, solubility, hydrogen bond formation, chemical affinity, and empirical measures of enthalpy by using Quanta/CHARMM.

The derivation of a knowledge-based potential for intermolecular interactions for the statistical information stored in the Cambridge Structural Database is described. A statistical mechanical method that relates the occurrences of intermolecular contacts in the database of their energies is developed.

Gd 3+ and Sm 3+ co-activation, the effect of cation substitutions and the creation of cation vacancies in the scheelite-type framework are investigated as factors influencing luminescence properties. Ag x Gd ((2- x )/3)-0.3- y Sm y Eu 3+ 0.3 ☐ (1-2 x )/3 WO 4 ( x = 0.50, 0.286, 0.20; y = 0.01, 0.02, 0.03, 0.3) scheelite-type phases (A x GS y E) have been synthesized by a solid-state method. A powder X-ray diffraction study of A x GS y E ( x = 0.286, 0.2; y = 0.01, 0.02, 0.03) shows that the crystal structures have an incommensurately modulated character similar to other cation-deficient scheelite-related phases. Luminescence properties have been evaluated under near-ultraviolet (n-UV) light. The photoluminescence excitation spectra of A x GS y E demonstrate the strongest absorption at 395 nm, which matches well with commercially available UV-emitting GaN-based LED chips. Gd 3+ and Sm 3+ co-activation leads to a notable decreasing intensity of the charge transfer band in comparison with Gd 3+ single-doped phases. The main absorption is the 7 F 0 → 5 L 6 transition of Eu 3+ at 395 nm and the 6 H 5/2 → 4 F 7/2 transition of Sm 3+ at 405 nm. The photoluminescence emission spectra of all the samples indicate intense red emission due to the 5 D 0 → 7 F 2 transition of Eu 3+ . The intensity of the 5 D 0 → 7 F 2 emission increases from ~2 times ( x = 0.2, y = 0.01 and x = 0.286, y = 0.02) to ~4 times ( x = 0.5, y = 0.01) in the Gd 3+ and Sm 3+ co-doped samples. The integral emission intensity of Ag 0.20 Gd 0.29 Sm 0.01 Eu 0.30 WO 4 in the red visible spectral range (the 5 D 0 → 7 F 2 transition) is higher by ~20% than that of the commercially used red phosphor of Gd 2 O 2 S:Eu 3+ . A thermal quenching study of the luminescence of the Eu 3+ emission reveals the influence of the structure of compounds and the Sm 3+ concentration on the temperature dependence and behavior of the synthesized crystals. Ag 0.286 Gd 0.252 Sm 0.02 Eu 0.30 WO 4 and Ag 0.20 Gd 0.29 Sm 0.01 Eu 0.30 WO 4 , with the incommensurately modulated (3 + 1)D monoclinic structure, are very attractive as near-UV converting phosphors applied as red-emitting phosphors for LEDs.

Computational lead design procedures require fast and accurate scoring functions to rank millions of generated virtual ligands for protein targets. In this article, we present an improved version of the SMoG scoring function, called SMoG2001. This function is based on a knowledge-based approach-that is, the free energy parameters are derived from the observed frequencies of atom-atom contacts in the database of three-dimensional structures of protein-ligand complexes via a procedure based on statistical mechanics. We obtained the statistics from the set of 725 complexes. SMoG2001 reproduces the experimental binding constants of the majority of 119 complexes of the testing set with good accuracy. On similar testing sets, SMoG2001 performs better than two other widely used scoring functions, PMF and SCORE1(LUDI), and comparably to DrugScore. SMoG2001 poorly predicts the affinities of ligands interacting via quantum mechanical forces with metal ions and ligands that are large and flexible. We attribute significant improvement in accuracy over previous versions of the SMoG scoring function to a better description of the reference state-that is, the state of no interactions.