DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters

Structural Chemistry - In the present work, the adsorption of carbaryl (CBL) on the modified graphene substrates has been studied by density functional theory (DFT) for the purpose of water...     

Angle-energy distributions of Penning ions in crossed molecular beams. IV. He*(21 S,2 3S)+H2-->He+H2+ +e-

Relative doubly differential cross sections for the Penning ionization of H(2) by spin-state-selected metastable He (1s2s) are reported at center-of-mass collision energies E of 3.1 and 4.2 kcal/mol in a crossed supersonic beam experiment employing a rotatable mass spectrometer detector. The measurements are sufficiently dense in velocity space as to avoid having to functionalize the differential cross sections in order to transform the intensities into the c.m. The H(2) (+) product is scattered sharply forward, c.m. Deltatheta<10 degrees half-width at half-maximum, with respect to the incident direction of H(2) at both energies for both spin states. On the average the products have lost energy upon recoil, mean recoil energy E(')相似文献   

Formation of 6-formyl-7-hydroxy-8-methoxycoumarin and 5,8-dioxopsoralen by reaction of 8-methoxypsoralen with H2O2 and potassium superoxide (KO2) catalyzed by halogenated or perhalogenated 5,10,15,20-tetraarylporphyrinatoiron(III) chlorides

The oxidation of 8-methoxypsoralen (2) with hydrogen peroxide and potassium superoxide catalyzed by 5,10,15,20-(2,4,6-trimethylphenyl)porphyrinatoiron(III) chlorides [Me12TPPFe(III)Cl] (1a) and 5,10,15,20-(2,6-dichlorophenyl)porphyrinatoiron(III) chlorides [Cl8TPPFe(III)Cl] (1b) in dichloromethane gives 6-formyl-7-hydroxy-8-methoxycoumarin (3) in moderate yields, whereas the oxidation of (2) with H2O2 catalyzed by 5,10,15,20-(2,6-dichlorophenyl)-beta-octahaloporphyrinatoiron(III) chlorides [Cl8betaX8TPPFe(III)Cl] (X=Cl, Br) (1c, 1d) gives specifically 5,8-dioxopsoralen (4) in moderate yields.     

Symmetric duality for second-order fractional programs

In this paper, a pair of symmetric dual second-order fractional programming problems is formulated and appropriate duality theorems are established. These results are then used to discuss the minimax mixed integer symmetric dual fractional programs.     

Optimality and duality in nondifferentiable multiobjective mathematical programming involving higher order (F,α,ρ,d)-type I functions

In this paper, a nondifferentiable multiobjective programming problem is considered where every component of objective and constraint functions contain a term involving the support function of a compact convex set. A new class of higher order (F,α,ρ,d)-type I function is introduced. Necessary optimality conditions and the duality theorems for Wolfe and unified higher order dual problems are established. Several known results can be deduced as special cases.     

On maximal (k,t)-sets

Summary This investigation was originally motivated by the problem of determining the maximum number of points in finiten-dimensional projective spacePG(n, s) based on the Galois fieldGF(s) of orders=p ^h (wherep andh are positive integers andp is the prime characteristic of the field), such that not of these chosen points are linearly dependent. A set ofk distinct points inPG(n, s), not linearly dependent, is called a (k, t)-set fork ₁ >k. The maximum value ofk is denoted bym _t (n+1, s). The purpose of this paper is to find new upper bounds for some values ofn, s andt. These bounds are of importance in the experimental design and information theory problems.     

Most recent strategies targeting estrogen receptor alpha for the treatment of breast cancer

Molecular Diversity - Breast cancer is the most prominent, frequently diagnosed and leading cause of death among women. Estrogen is an agonist of estrogen receptor alpha (ER-α), expressed in...     

Exact solutions for extended boundary value problems

Summary Extended definition of a stress tensor for a non-Newtonian fluid brings in higher degree derivatives with coefficients as powers of non-Newtonian parameter in the differential equations of motion. Yet, these differential equations need to be solved subject to the same boundary conditions as in the corresponding Newtonian flow problem. A technique is developed to obtain exact solutions for such an extended boundary value problem. Some flow problems forWalters liquidB are considered.     

Linear and rotatory oscillations of a sphere in infinite expanse of elastico-viscous fluids

Summary A number of rotatory oscillating systems have been used in literature in the study of elastico-viscous fluids.Frater suggested another type of oscillating system for the same. In this system a sphere is suspended in an infinite expanse of fluid and is made to perform small linear oscillations about a mean position. In the present paper, we have considered the rotatory and linear oscillations of a sphere in an infinite mass of elasticoviscous fluids. The general solutions obtained cover almost all types of elastico-viscous models, includingWalters liquidB, Oldroyd type fluids and the Second order fluids. Considering two different representations of the same dilute polymer solution, we arrive at such results which make us to suspect whether the experimental values of the material constants obtained for a certain polymer solution through rotatory oscillating experiments can be used to assess or predict correct results for linear oscillatory flow situations.