ACE program

Madden, Patrick. 1990. The Early Years of the LISA, SARE, and ACE Programs. http //wsare. usu.edu... 

The ACES II program of Professor Rod Bartlett webpage http //www.gtp.ufl.edu/Aces2/... 

Molden (we tested Version 3.6) is a molecular display program. It can display molecular geometries read from a number of molecular file formats. Various views of the wave function can be displayed from the output of the Gaussian and GAMESS programs. Some functionality is available from MOP AC and AMP AC files. Conversion programs are available to import wave functions from ADF, MOLPRO, ACES II, MOLCAS, DALTON, Jaguar, and HONDO. 

Figure 12.7 Cliromatograms of a polycarbonate sample (a) microcolumn SEC ti ace (b) capillary GC ti ace of inti oduced fractions. SEC conditions fused-silica (30 cm X 250 mm i.d.) packed with PL-GEL (50 A pore size, 5 mm particle diameter) eluent, THE at aElow rate of 2.0ml/min injection size, 200 NL UV detection at 254 nm x represents the polymer additive fraction ti ansfeired to EC system (ca. 6 p-L). GC conditions DB-1 column (15m X 0.25 mm i.d., 0.25 pm film thickness) deactivated fused-silica uncoated inlet (5 m X 0.32 mm i.d.) temperature program, 100 °C for 8 min, rising to 350 °C at a rate of 12°C/min flame ionization detection. Peak identification is as follows 1, 2,4-rert-butylphenol 2, nonylphenol isomers 3, di(4-tert-butylphenyl) carbonate 4, Tinuvin 329 5, solvent impurity 6, Ii gaphos 168 (oxidized). Reprinted with permission from Ref. (14).

In the mid-nineties more highly correlated methods such as CCSD and QCISD became available through distribution of the ACES and Gaussian 94 programs. Geometry optimization with these more cpu intensive programs was restricted for the most part to six heavy atoms. About this time multiconfigurational self-consistent-field (MCSCF) or... 

The authors illustrated the approach by using two datasets 1650 MAO inhibitors from Abbott and 114 ACE inhibitors. The pharmacophores identified by the program match some known SAR, especially the multiple mechanism of action in the MAO series [104]. 

An important problem is to provide an interactive consideration of the three types of aerosol impact on the ABL, clouds, and the indirect RF mentioned above. Solution of this problem was one of the main objectives of the second field observational experiment (ACE-2) on studies into aerosol characteristics in 1997 in the Canary Islands. Part of the program of this experiment (called CloudColumn ) was especially dedicated to a study of the indirect impact of anthropogenic aerosol on climate. In 1999, the European Commission supported further studies in this direction within the PACE project on the development of parameterization schemes for the impact of aerosol on climate. 

To analyze the formation and variability of the indirect climatic impact of aerosol within the second field experiment on studies of aerosol (ACE-2) and the PACE program to substantiate parameterization of this impact, Menon et al. (2003) undertook a comparison of six 1-D numerical models of the processes in the aerosol-cloud-radiation system that determine the climatic impact of aerosol under... 

Brenguier et al. (2003) discussed the ACE-2 CC project, one of the five projects accomplished within the ACE-2 program of the second field experiment on studies of aerosol characteristics with the aim of understanding the indirect climatic impact of aerosol for marine stratocumulus clouds and to substantiate the strategy of closed aerosol-cloud-radiation experiments. Observations within the CC project were made in June-July 1997 in the Canary Islands using instruments onboard three flying laboratories and installed at a surface network. 

Acknowledgments This research was supported by a grant from the ACS Petroleum Research Fund, Type DNI. The authors also thank the Department of Chemistry, Case Western Reserve University and the National Science Foundation, Academic Careers in Engineering and Science Program (NSF ACES) for financial support. 

Extrapolation used to infer toxicity from one type of exposure regimen to another is often termed temporal extrapolation. The most common of these extrapolations is that from acute to chronic exposures, but the issue of pulsed versus continuous exposure is also important in assessing possible effects in real-world environmental settings. These extrapolations may involve the use of modified tests with standard species or whole-model ecosystems to simulate realistic exposures such as those of variable duration or those of pulsed exposure for compounds that rapidly dissipate in the environment. In many cases, these involve alterations in exposure route and intensity, both of which can have significant impacts on the toxic responses. Extrapolation from acute responses to NOECs or chronic responses is particularly important as chronic tests are more costly and time-consuming than acute tests. Methods for accurate and precise acute-to-chronic extrapolations have been developed and are available as computer programs such as ACE (Mayer et al. 1999, 2001 De Zwart 2002 Ellersieck et al. 2003) and are discussed in Chapter 6. 

---