Reports computer programming

Bostrom, A., UTDefect - a computer program modelling ultrasonic NDT of cracks and other defects, SKI report 95 53, Stockholm, 1995. 

J. B. EusseU, E. B. Henry, and H. N. MarshaU, MOCUS A Computer Program to Obtain Minimal Cut Sets from Fault Trees, Report 1156, Aerojet Nuclear Co., Idaho EaUs, Idaho, 1974. 

Lawrence, R.J., Announncement of WONDY IIIA—A Computer Program for One-Dimensional Wave Propagation (SC-DR-70-315), Sandia Corporation Memorandum Report No. SC-M-70-587, Albuquerque, NM, 6 pp., August 1970. 

The relative merits of various MO methods have been discussed in die literature. In general, the ab initio type of calculations will be more reliable, but the semiempirical calculations are faster in terms of computer time. The complexity of calculation also increases rapidly as the number of atoms in the molecule increases. The choice of a method is normally made on the basis of evidence that the method is adequate for the problem at hand and the availability of appropriate computer programs and equipment. Results should be subjected to critical evaluation by comparison widi experimental data or checked by representative calculations using higher-level mediods. Table 1.12 lists some reported deviations from experimental AHf for some small hydrocarbons. The extent of deviation gives an indication of the accuracy of the various types of MO calculations in this application. 

Fryer, L. S. and G. D. Kaiser, 1979, DENZ - A Computer Program for the Calculation of the Dispersion of Dense Toxic or Explosive Gases in the Atmosphere, UKAEA, Report SRD RI52. 

Gordon, S. and McBride, B. J. 1976. Computer Program for Calculation of Complex Chemical Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks, and Chapman-Jouguet Detonations. Report SP-273. Interim Revision, Report N78-17724. National Aeronautics and Space Administration, Washington, DC. 

There are about 37 computer programs available, and a full list of these with an analysis of their relative merits is given by the Construction Industry Computing Association, Cambridge, Evaluation Report No. 5. 

A general approach was developed by G.E.P. Box and G.M. Jenkins (S) which combines these various methods into an analysis which permits choice of the most appropriate model, checks the forecast precision, and allows for interpretation. The Box-Jenkins analysis is an autoregressive integrated moving average model (ARIMA). This approach, as implemented in the MINITAB computer program is one used for the analyses reported here. 

Ab initio molecular orbital calculations (using the Gaussian 80 computer program) on the barrier to pseudorotation (for the furanose ring) of two model compounds, 2-deoxy-/ -D- /) cero-tetrofuranosylamine (781) and 2-deoxy-2-fluoro-)3-D-erythrofuranosylamine (782) were reported. Al-... 

Fig. 3.1 Octanol-water distribution (log Don) versus pH profile for pindolol, based on data reported by Barbato et al. [70]. The pCEL-X computer program (plON) was used to...

Ghermani, N.E., Bouhmaida, N. and Lecomte, C. (1992) ELECTROS, STATDENS computer programs to calculate electrostatic properties from high resolution X-ray diffraction, Internal report URA CNRS 809, Universite Henri Poincare, Nancy 1, France. 

Synthesis design and reaction prediction can draw benefits from all these features of a computer. Our own work in this area began in 1974, and in 1978 the computer program system EROS (Elaboration of Reactions for Organic Synthesis) was first presented 6. Since then, several reports on certain aspects of the system development have appeared, but sometimes in less easily available journals or books7. Moreover, there has been no description of the overall system as it now stands. This article is intended to rectify this situation. 

M. Carlsson, A Computer Program for Solving Multi-Level Non-LTE Radiative Transfer Problems in Moving or Static Atmospheres . In Uppsala Astronomical Report No. 33 (1986)... 

Parkhurst DL, Appelo CAJ (1999) User s guide to PHREEQC (version 2) - a computer program for speciation, batchreaction, one-dimensional transport, and inverse geochemical calculations U.S. Geological Survey Water-Resources Investigations Report 99-4259, 312 pp... 

Kharaka, Y. K., W. D. Gunter, P. K. Aggarwal, E. H. Perkins and J. D. DeBraal, 1988, Solmineq.88, a computer program for geochemical modeling of water-rock interactions. US Geological Survey Water Resources Investigation Report 88—4227. 

Parkhurst, D. L., D. C. Thorstenson and L. N. Plummer, 1980, Phreeqe - a computer program for geochemical calculations. US Geological Survey Water-Resources Investigations Report 80-96. 

Plummer, L. N., D.L. Parkhurst, G. W. Fleming and S. A. Dunkle, 1988, PHRQPITZ, a computer program incorporating Pitzer s equations for calculation of geochemical reactions in brines. US Geological Survey Water-Resources Investigations Report 88—4153. 

Wolery, T. J., 1983, Eq3nr, a computer program for geochemical aqueous speciat-ion-solubility calculations user s guide and documentation. Lawrence Livermore National Laboratory Report UCRL-53414. 

Parkhurst, D.L. Appelo, C.A.J. 1999. User s Guide to PHREEQC (Version 2.15.0)-A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport and Inverse Geochemical Calculations. U.S. Geological Survey, Water Resources Investigation Report 99-4259. 

Parker and Lenhard (1989) and Lenhard and Parker (1988) have developed equations that relate the apparent product thickness measured at a well under equilibrium conditions with the product and water saturations in a vertical column of soils adjacent to the well. By integrating the product saturation curve with respect to elevation, an equivalent depth of LNAPL-saturated pores is obtained. This process has been implemented in a computer program called OILEQUIL. The result is reported as a total oil depth in a vertical profile. The water and oil saturation curves with elevation can also be produced and printed in graphical or tabular form. 

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