Fully ab initio atomization energy of benzene via W2 theory

The total atomization energy at absolute zero, (TAE$_0$) of benzene, C$_6$H$_6$, was computed fully {\em ab initio} by means of W2h theory as 1306.6 kcal/mol, to be compared with the experimentally derived value 1305.7+/-0.7 kcal/mol. The computed result includes contributions from inner-shell correlation (7.1 kcal/mol), scalar relativistic effects (-1.0 kcal/mol), atomic spin-orbit splitting (-0.5 kcal/mol), and the anharmonic zero-point vibrational energy (62.1 kcal/mol). The largest-scale calculations involved are CCSD/cc-pV5Z and CCSD(T)/cc-pVQZ; basis set extrapolations account for 6.3 kcal/mol of the final result. Performance of more approximate methods has been analyzed. Our results suggest that, even for systems the size of benzene, chemically accurate molecular atomization energies can be obtained from fully first-principles calculations, without resorting to corrections or parameters derived from experiment.Comment: J. Chem. Phys., accepted. RevTeX, 12 page

Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities

The performance of two recent {\em ab initio} computational thermochemistry schemes, W1 and W2 theory [J.M.L. Martin and G. de Oliveira, J. Chem. Phys. 111, 1843 (1999}], is assessed for an enlarged sample of thermochemical data consisting of the ionization potentials and electron affinities in the G2-1 and G2-2 sets, as well as the heats of formation in the G2-1 and a subset of the G2-2 set. We find W1 theory to be several times more accurate for ionization potentials and electron affinities than commonly used (and less expensive) computational thermochemistry schemes such as G2, G3, and CBS-QB3: W2 theory represents a slight improvement for electron affinities but no significant one for ionization potentials. The use of a two-point $A+B/L^5$ rather than a three-point $A+B/C^L$ extrapolation for the SCF component greatly enhances the numerical stability of the W1 method for systems with slow basis set convergence. Inclusion of first-order spin-orbit coupling is essential for accurate ionization potentials and electron affinities involving degenerate electronic states: inner-shell correlation is somewhat more important for ionization potentials than for electron affinities, while scalar relativistic effects are required for the highest accuracy. The mean deviation from experiment for the G2-1 heats of formation is within the average experimental uncertainty. W1 theory appears to be a valuable tool for obtaining benchmark quality proton affinities.Comment: Journal of Chemical Physics, in press (303115JCP). 2 RevTeX files, first is text and tables, second is E-PAPS tables S-1 through S-5. Additional supplementary material (total energies, basis function exponents) available at http://theochem.weizmann.ac.il/web/papers/w1w2.htm

Sea water for reactive dyeing of cottonfabrics

In this research work, trials have been taken up with sea water,as an alternative, for dyeing of cotton with different shades of reactivedye and different salt level contents. Dyeing has been carried out withhot brand reactive dye Red H8B using normal water, RO water andsea water (with and without salt). It is inferred that the exhaustion andfixation of the dye are better in case of sea water dyeing. The wash,rub and perspiration fastness are good for sea water dyeing and insome cases the ratings are comparable and in most case the ratings aresimilar to that of the ground water and RO water dyeing

An Integrated Model for Optimization of Production-Distribution inventory Levels and Routing Structure for a Multi-Period, Multi-Product, Bi-Echelon Supply Chain

In many multi-stage manufacturing supply chains, transportation related costs are a significant portion of final product costs. It is often crucial for successful decision making approaches in multi-stage manufacturing supply chains to explicitly account for non-linear transportation costs. In this paper, we have explored this problem by considering a Two-Stage Production-Transportation (TSPT). A two- stage supply chain that faces a deterministic stream of external demands for a single product is considered. A finite supply of raw materials, and finite production at stage one has been assumed. Items are manufactured at stage one and transported to stage two, where the storage capacity of the warehouses is limited. Packaging is completed at stage two (that is, value is added to each item, but no new items are created), and the finished goods inventories are stored which is used to meet the final demand of customers. During each period, the optimized production levels in stage one, as well as transportation levels between stage one and stage two and routing structure from the production plant to warehouses and then to customers, must be determined. We consider “different cost structures,” for both manufacturing and transportation. This TSPT model with capacity constraint at both stages is optimized using Genetic Algorithms (GA) and the results obtained are compared with the results of other optimization techniques of complete enumeration, LINDO, and C-plex

METHOD DEVELOPMENT AND VALIDATION FOR THE SIMULTANEOUS ESTIMATION OF SERTRALINE AND DOXOFYLLINE IN PHARMACEUTICAL DOSAGE FORM BY RP-HPLC

Objective: The aim of this work was to develop and validate a simple Reversed Phase - High Performance Liquid Chromatography method for the simultaneous estimation of Sertraline and Doxofylline in pharmaceutical dosage form.Methods: The mobile phase consists of Phosphate buffer and Acetonitrile in the ratio of (30:70) with gradiant programming, Kromasil C18(150×4.6 mm,5µ) column used as stationary phase with a flow rate of 1 ml/min, injection volume 10 µl and the run time was 7 min. Detection wavelength was at 234 nm by using Photo Diode Array detector.Results: The retention times of Doxofylline and Sertraline retention were found to be 2.82 min and 3.93 min, respectively. The method was validated according to ICH guidelines. Validation parameters like accuracy, precision, linearity, range, limit of detection, limit of quantification and robustness all were within the limits. The linearity responses of Doxofylline and Sertraline were found to be in the concentration ranges of 100-600 ppm and 12.5-75 ppm. The percentage recovery for both drugs were found in the range of 99-100%. The LOD & LOQ values for Doxofylline were found to be 0.58 and 1.77µg/ml and Sertraline were found to be 0.27 and 0.82 µg/ml, respectively.Conclusion: The results obtained are accurate and within the limits. Hence this method can be applicable for the estimation of Doxofylline and Sertraline in pharmaceutical dosage forms.Â

CUPSAT: prediction of protein stability upon point mutations

CUPSAT (Cologne University Protein Stability Analysis Tool) is a web tool to analyse and predict protein stability changes upon point mutations (single amino acid mutations). This program uses structural environment specific atom potentials and torsion angle potentials to predict ΔΔG, the difference in free energy of unfolding between wild-type and mutant proteins. It requires the protein structure in Protein Data Bank format and the location of the residue to be mutated. The output consists information about mutation site, its structural features (solvent accessibility, secondary structure and torsion angles), and comprehensive information about changes in protein stability for 19 possible substitutions of a specific amino acid mutation. Additionally, it also analyses the ability of the mutated amino acids to adapt the observed torsion angles. Results were tested on 1538 mutations from thermal denaturation and 1603 mutations from chemical denaturation experiments. Several validation tests (split-sample, jack-knife and k-fold) were carried out to ensure the reliability, accuracy and transferability of the prediction method that gives >80% prediction accuracy for most of these validation tests. Thus, the program serves as a valuable tool for the analysis of protein design and stability. The tool is accessible from the link

Observations on the herbivore diversity in a managed tea plantation and population dynamics of major insect pest in tea with regional weather

Globally, the pattern of incidence of insect pest complex has been changing in all agroecosystem due to climate change and variability. It is essential to know the incidence pattern of insect pest complex in tea for adopting successful management practice. An investigation was carried out to know the present incidence pest scenario of tea at Assam during March 2019 to Feb 2020. The results show the presence of four mite species belonging to single order and 4 families, and a total of 33 insect species belonging to 7 orders and 27 families. Among them red spider mite, tea mosquito bug, whitefly, leafhopper complex and thrips were recorded as important sucking pests. Leaf roller, tea tortrix, and flush worm were recorded as significant chewing pests. Observation shows that the tea whitefly, leaf hopper, thrips, leaf roller and flush worm has become a serious threat to the tea cultivation. The population dynamics of red spider mite and tea mosquito bug recorded a maximum incidence of 30.27 mites/ leaf and 27.17 infested flush/ bush respectively, during the month of November. Both insects were negatively regulated by maximum temperature and rainfall however relative humidity positively influenced population dynamics, as revealed by the correlation coefficient. This study paves way for the development of a new plant protection module to manage the emerging insect pests in tea plantation

A Comparative Representation Approach to Modern Heuristic Search Methods in a Job Shop

The job shop problem is among the class of NP- hard combinatorial problems. This Research paper addresses the problem of static job shop scheduling on the job-based representation and the rule based representations. The popular search techniques like the genetic algorithm and simulated annealing are used for the determination of the objectives like minimizations of the makespan time and mean flow time. Various rules like the SPT, LPT, MWKR, and LWKR are used for the objective function to attain the results. The summary of results from this paper gives a conclusion that the genetic algorithm gives better results in the makespan time determination on both the job based representation and the rule based representation and the simulated annealing algorithm gives the better results in the mean flow time in both the representations