Interesting periodic variations in physical and chemical properties of homonuclear diatomic molecules

We carry out a systematic study of various ground state and response properties of homonuclear diatomic molecules (from hydrogen to rubidium, including transition metals) as a function of atomic number of constituent atoms. We perform the ground state and response property calculations by using state of the art density functional theory/time dependent density functional theory. We observe that several properties of homonuclear diatomic molecules show periodic variations along rows and columns of the periodic table. The periodic variations in the ground state properties of diatomic molecules may be explained by the nature and type of the bond that exists between the constituent atoms. Similarly, the periodic variations in the response properties such as static dipole polarizability and strength of the van der Waals interaction between diatomic molecules have been correlated with the variations in metallic/nonmetallic character of the elements along the periodic table. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

Ternary Cu(II) complexes: synthesis,structural elucidation,and biological studies (DNA binding,cleavage, antibacterial,cytotoxicity)

Research on Chemical Intermediates - The present work focused on the assembly of 2-((2-(4-chlorophenylamino)phenylimino)methyl)-6-methoxyphenol as primary ligand (VBL) and bidentate nitrogen...     

Hydrogen-bonded cluster of nitroxyl: many-body analysis and spectroscopic characterization

Structural Chemistry - Hydrogen bonding interactions in linear and cyclic clusters of nitroxyl are studied using density functional theory at PBEPBE/aug-cc-pvdz level. Many-body analysis technique...     

Ion-implantation-induced structural modifications in Y1Ba2Cu3O7−δ superconductor

Ion-implantation-induced structural modifications in Y₁Ba₂Cu₃O_7−δ superconductor are examined by a grazing angle X- ray diffraction technique. By employing a range of grazing angles from 0.3° to 10° it is shown that 100 KeV Ar⁺ inplantation of the superconductor leads to amorphization as well as modification of grain size and orientation at dose values lower than 10¹⁶ ions/ cm². At the dose of 5 × 10¹⁶ ions/ cm² the X-ray diffraction intensity is a factor of 6 less as compared to the original pellet, though the lines themselves are sharp. This shows coexistence of perovskite grains and amorphous matrix.     

A Framework Algorithm to Compute Optimal Asset Allocation for Retirement with Behavioral Utilities

The question of optimal strategic asset allocation for investors with behavioural utilities saving for retirement is addressed. To date this problem has been studied assuming that an investor is rational in the sense when making investment decisions the preference relation of the investor satisfies all the axioms of choice. Research in behavioural science indicates that investment related decisions of many people do not satisfy the axioms of choice. Our interest is in developing a platform that allows the use of a broader class of utilities that may or may not satisfy the axioms of choice. Such utilities may not be convex. Our interest is in developing a framework algorithm that enables a user considerable flexibility in how their needs may be specified. For illustrative purposes a binomial tree is used to model asset returns, although the method developed can be used with more elaborate models.Work supported by the National Science Foundation grant CCR-9988205 and Office of Naval Research grant N00014-96-1-0274.     

Managing a portfolio of long term service agreements

Long-term service agreements (LTSAs) for the maintenance of capital-intensive equipments such as gas turbines and aircraft engines are gaining wide acceptance. A typical LTSA contract spans over a period of around 10 years making a manufacturer fully responsible for maintaining the customer equipment. In this paper, we address the management of a portfolio of such contracts from the manufacturer’s perspective. The goal is to meet all the service requirements imposed by the contracts while minimizing total cost incurred. We develop a deterministic integer programming model to generate the optimal maintenance schedules that minimize the total portfolio cost. We then propose two heuristic algorithms for the problem.     

Photoelastic coatings on araldite model

Experimental Techniques - The conventional photoelastic method of stress freezing could not be employed for analysis of a Francis runner blade under hydraulic loading. The impasse was overcome by a...     

How to Spend and Invest Retirement Savings

The question of post-retirement optimal consumption and investment of retirement savings is addressed. This problem has received considerably less attention than that of how to invest for retirement. With the increase in life span and an increase in private pension funds, a retiree has considerable flexibility in both how to consume and how to continue to invest their retirement funds. Our interest is in developing a platform that allows a wide variety of behavioural aspects to be modeled and also enables explicit constraints to be imposed. To enable the flexibility we seek it is necessary to model the problem as a large-scale nonlinearly constrained optimization problem, which is solved using a sequential quadratic programming algorithm. Fortunately, modern optimization methods are now sufficiently powerful as to enable solving such problems. A key point is that, though the problems are large, they have a rich structure. Problems in this class have been addressed assuming that an investor is rational in the sense that when making financial decisions the preference relation of the investor satisfies all the axioms of choice. Research in behavioural science indicates that not all financial decisions of an average person satisfy the axioms of choice. The algorithm we propose enables the problem to be solved for a user-specified utility function that does not satisfy all the axioms of choice.     

Thermal neutron effect on YBa2Cu3O7

High-Tc superconductor YBa₂Cu₃O₇ was irradiated by thermal neutrons. Significant effects on the critical temperature were found. The changes were also investigated by X-ray diffraction technique.⁶⁵Cu (n, )⁶⁶Cu was the only reason for the degradation in superconducting properties. The existence of an isotope effect is argued.     

High resolution 13C-NMR spectroscopy of sodium carboxy methyl cellulose

Results of NMR studies on intact sodium carboxy methyl cellulose (SCMC) are presented. Similar studies in the literature are all on partially depolymerized SCMC. The degree of substitution and the relative distribution of substituents at OH-2, OH-3, and OH-6 of anhydro D -glucose residue in intact SCMC were determined by high resolution ¹³C-NMR spectroscopy (125 MHz). It is observed that the degree of substitution at OH-6 is almost equal to that at OH-3. In two SCMC samples, which are widely different in molecular weight and degree of substitution (ds), the relative reactivity order of the hydroxyl groups was found to be OH-2 > OH-6 ? OH-3. The NMR assignments were based on calculated shifts of carbons of anhydroglucose moiety in an oligosaccharide due to substitution.