Computational tools for

This characteristic is commonly referred to as the bracketing theorem (E. A. Hylleraas and B. Undheim, Z. Phys. 759 (1930) J. K. E. MacDonald, Phys. Rev. 43, 830 (1933)). These are strong attributes of the variational methods, as is the long and rich history of developments of analytical and computational tools for efficiently implementing such methods (see the discussions of the CI and MCSCF methods in MTC and ACP). 

Computer tools are available to aid information capture. In some cases, tbe facilitator may use tbe computer tool for recording, replacing tbe secretaiy. For example, PrimaTecb offers a veiy useful computer program to aid in HAZOP studies (HAZOP-PC, 1994). Other excellent computer aids for HAZOP are also commercially available. 

Giupponi C, Mysiak J, Fassio A, Cogan V (2004) MULINO-DSS A computer tool for sustainable use of water resources at the catchment scale. Math Comput Simul 64(l) 13-24... 

Bohm HJ. Current computational tools for de novo ligand design. Curr Opin Biotechnol 1996 7 433 436. 

Ivanciuc, O., Schein, C.H. and Braun, W., SDAP Database and computational tools for allergenic proteins. Nucleic Acids Res., 31, 359, 2003. 

IAEA (International Atomic Energy Agency) (1995). Computer Tools for Comparative Assessment of Electricity Generation Options and Strategies. DECADES Project Series Publication. Vienna. 

Sotriffer C, Klebe G. 2002. Identification and mapping of smaU-molecule binding sites in proteins computational tools for structure-based drug design. Farmaco 57(3) 243-251. 

Another fact suggested by the examples is that not every subgroup of the original group need have an associated normal mode or electronic state. Thus there were two normal modes of water with full C2v symmetry and none having C2 symmetry. It will be useful to have computational tools for predicting which symmetry species will correspond to normal modes or electronic states, and how many and which symmetry species will not occur. 

The single-reference coupled cluster (CC) theory [1-5] has become a standard computational tool for studying ground-state molecular properties [6-10]. The basic approximations, such as CCSD (coupled cluster singles and doubles approach) [11-15], and the noniterative CCSD[T] [16,17] and CCSD(T) [18] methods, in which the cleverly designed corrections due to... 

Consequently, MM and MD have become extremely powerful and useful computational tools for studying a wide variety of chemical and biological problems. However, a significant proportion of real systems also rely on TM centers for their structure and/or function. The presence of TM coordination soon exposes fundamental shortcomings in simple FF equations like (2). 

Willett, P. (1997) Computational tools for the analysis of molecular diversity. Perspect Drug Discov Design, 7/8, 1-11. 

Bohm, H. J. (1993) A novel computational tool for automated structure-based drug design. J Mol Recognit 6, 131-137. 

Knowledge of the pKa value is crucial for analyzing both lipophilicity and solubility of ionizable compounds, as discussed above. Ionization equilibria also affect several toxicokinetic parameters, such as intestinal absorption, membrane permeability, protein binding, and metabolic transformations. Therefore, much research has been invested in developing both experimental and computational tools for pKa determination. Experimentally, two high-throughput methods exist spectral gradient analysis and capillary electrophoresis. However, the most definitive methods are still... 

III. COMPUTATIONAL TOOL FOR EVALUATING POTENTIAL DEGRADATION CHEMISTRY-CAMEO... 

The extension of density functional theory (DFT) to the dynamical description of atomic and molecular systems offers an efficient theoretical and computational tool for chemistry and molecular spectroscopy, namely, time-dependent DFT (TDDFT) [7-11]. This tool allows us to simulate the time evolution of electronic systems, so that changes in molecular structure and bonding over time due to applied time-dependent fields can be investigated. Its response variant TDDF(R)T is used to calculate frequency-dependent molecular response properties, such as polarizabilities and hyperpolarizabilities [12-17]. Furthermore, TDDFRT overcomes the well-known difficulties in applying DFT to excited states [18], in the sense that the most important characteristics of excited states, the excitation energies and oscillator strengths, are calculated with TDDFRT [17, 19-26]. 

---