Maxima and minima

    Page 1 of 1 - About 9 Essays
  • Methane-To-Methanol Reaction Report

    Compared to the straight optimization of a non-transition state system to a ground state, transition states are more numerically sensitive and take more time to calculate. To achieve this level of accuracy, we continuously modified second derivative (force constants and frequencies) calculation criteria, which was either calculated initially by Gaussian and then approximated in further steps (Opt=CalcFC), or re-calculated at each step (Opt=CalcAll). Approximating the force constants was usually enough, though we turned to a detailed re-calculation of force constants at each step for particularly difficult optimizations, albeit at the expense of computational resources and time. Using the ModRedundant function, we also isolated the minima and maxima optimizations by freezing the active bond(s) of interest and forcing a minimization of the surrounding system, then unfreezing the active bond and optimizing the structure again to a local maximum. Monitoring the average root mean squared (RMS) of the forces in our system at every step of the reaction cycle was also helpful in resolving calculation errors. RMS forces lower as the calculation approaches convergence; recording this property allowed us to reevaluate molecules using…

    Words: 1109 - Pages: 5
  • Hrm 531 Week 2 Job Evaluation

    1. Evaluation of jobs, not persons Job evaluation is a systematic way of valuing a job in relation to the other positions in a company. It systematically compares jobs to establish their value for the purposes of determining the rational pay. Job evaluation should not be confused with job appraisal. Job appraisal is documentation and evaluation an employee’s job performance (Carpenter, Bauer, & Erdogan, 2009). In this case, Ted was justified in insisting that they evaluate the job and not the…

    Words: 1157 - Pages: 5
  • Anxiety And Uncertainty Management Theory Essay

    The Anxiety and Uncertainty Management Theory is an important theory to keep in mind when considering intercultural communication, especially when one finds themself in a totally new and different place than what they are used to. I spent a summer going to school in Buenos Aires, Argentina and in this place, I went through many of the reactions mentioned in the discussion of the Anxiety and Uncertainty Theory. In consideration of my time there, I thought it appropriate to apply this theory to my…

    Words: 1060 - Pages: 5
  • Pbe-Sol Exchange Correlation Analysis

    After well understanding of band gap and DOS nature we move towards optical properties calculation which describes nature of light inside medium and their response is described by means of frequency dependent dielectric function as shown in Fig. 3(a) and (b) for ZnGa2S4 and CdGa2S4 compounds. We can evaluate imaginary term of dielectric function by adding entire available interband changeover among Valence band and conduction band for a set of k-vectors over Brillouin zone.…

    Words: 746 - Pages: 3
  • Dysfluent Speech Skills Essay

    hand, dysfluencies can occur in every sounds, syllables or words and do not fit in a pre-defined window length. To overcome the problem, authors tried to adopt dynamical changes of dysfluency patterns length with their detection procedures. Employing symbolic representation of amplitude [19] and energy [20] of speech signal, the authors attempted to remove redundant parts of speech and to find repeated patterns. As symbolic representation algorithm had been developed for one dimension feature,…

    Words: 1498 - Pages: 6
  • What Are Two Ways That Clouds Affect Earth's Radiation Balance?

    carbon dioxide as well, but the net effect of high tectonic activity is higher global CO2 levels. A net rise in global CO2 levels indicates an increase in temperature. 3 Ice and albedo are also largely dependent on the position of the continents. Hell, the biggest reason that the Antarctic ice cap formed was because it was so isolated by other continents, in addition to the cold temperature in polar regions. As ice forms the albedo rises which forces a decrease in temperature, allowing more ice…

    Words: 1660 - Pages: 7
  • Tin And Sulfur

    transmittance had increased to 91%. The decrease in transmittance may be caused by the fact that, with increasing thickness, photon scattering also decreases by the decrement of surface roughness as shown in the AFM results. It shows that the multiple interference effects are predominant in the region of 500 to 1100 nm, which confirms the formation of uniform and smooth films. Below 500 nm multiple interference effect was not predominant in all the films, which may be due to the absorption of…

    Words: 1943 - Pages: 8
  • Analysis Of Variance

    visually represented brands (Figure 4B) elicited same positivity with acoustic brands (Figure 4A) and both had maximal at right the posterior locations. In comparison to old/new effect, there was a difference between old (Figure 4D) and new (Figure 4C) brands which old brands a small degree were larger over the posterior side on the right and new brands appeared with more subtle positivity. As a conclusion of topographies of FN400, all conditions evoked maximal amplitude at the right side over…

    Words: 1822 - Pages: 8
  • Marketing Advantage Of Nestle

    variables 4. Cluster anal . – separating objects into mutually exclusive groups of specified no. such that they are relatively homogenous 5. conjoint anal. – respondents rank preferences for each attribute… 6. multidimensional scaling – techniques to produce perceptual maps of competitive products/brands Types of Models – 1. Markov process Model – shows probability to move frm current state to a future state 2. queuing model – shows waiting times and queue lengths 3. new product…

    Words: 70519 - Pages: 283
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