Density functional theory computational tool

Seminario, J. M., and P. Politzer, Eds. 1995. Modem Density Functional Theory A Tool for Chemistry. Vol. 2, Theoretical and Computational Chemistry. Elsevier, Amsterdam. 

See, for example, V. G. Malkin, O. L. Malkina, L. A. Eriksson and D. R. Salahub, in Modem Density Functional Theory A Tool for Chemistry Theoretical and Computational Chemistry, Vol. 2 (Eds. J. M. Seminario and P. Politzer), Elsevier, Amsterdam, 1995, p. 273 and references cited therein. 

E.V. Eudena, E.S. Kryachko, T. Koga, R. Lopez-Boada, J. Hinze, J. Maldonado and E. Valderrama, in J.M. Seminario, P. Politzer (Eds.), Modern density functional theory A tool for chemistry. Theoretical and computational chemistry, Vol. 2, Elsevier, Amsterdam, 1995, p. 75. 

J Seminario, P PoUtzer, eds. Modem Density Functional Theory—A Tool for Chemistry (Theoretical and Computational Chemistry Vol. 2). Amsterdam Elsevier, 1995. 

Politzer, P, Murray, J. S. N., Energetic Materials, Part 2, Energetic Materials, Part 2 Detonation, Combustion, in Theor. Comput. Chem., Vol. 13, Elsevier, Amsterdam, 2003. Seminario, J. M., Politzer, R, Modern Density Functional Theory A Tool for Chemistry, in Theor. Comput. Chem., Vol. 2, Elsevier, 7 msterdam, 1995. 

Houk and coworker have examined the stereoselectivily in a series of amino acids in an intramolecular aldol reaction using the DFT(B3LYP) computational tool [51]. They attributed increased conformational flexibility in the stereoselective bond forming transition state as the origin of the lower enantiomeric excess noted with acyclic primary amino acids. Himo, Cordova, and coworkers have used density functional theory computations to examine the stereocontroUing transition states for the (S)-alanine catalyzed intermolecular aldol reaction between cyclohexanone and para-nitrobenzaldehyde [52]. In a very recent study, Houk, Mahrwald, and coworkers compared the transition states of an asymmetric aldol reaction... 

Prior to the widespread usage of methods based on Density Functional Theory, the MP2 method was one of the least expensive ways to improve on Hartree-Fock and it was thus often the first correlation method to be applied to new problems. It can successfully model a wide variety of systems, and MP2 geometries are usually quite accurate. Thus, MP2 remains a very useful tool in a computational chemist s toolbox. We ll see several examples of its utility in the exercises. 

Having said this, we like to view modem density functional theory as a very efficient additional tool in the arsenal of computational methods rather than a perfectly different... 

Recent calculations of hyperfine parameters using pseudopotential-density-functional theory, when combined with the ability to generate accurate total-energy surfaces, establish this technique as a powerful tool for the study of defects in semiconductors. One area in which theory is not yet able to make accurate predictions is for positions of defect levels in the band structure. Methods that go beyond the one-particle description are available but presently too computationally demanding. Increasing computer power and/or the development of simplified schemes will hopefully... 

The identification of unknown chemical compounds isolated in inert gas matrices is nowadays facilitated by comparison of the measured IR spectra with those computed at reliable levels of ab initio or density functional theory (DFT). Furthermore, the observed reactivity of matrix isolated species can in some instances be explained with the help of computed reaction energies and barriers for intramolecular rearrangements. Hence, electronic structure methods developed into a useful tool for the matrix isolation community. In this chapter, we will give an overview of the various theoretical methods and their limitations when employed in carbene chemistry. For a more detailed qualitative description of the merits and drawbacks of commonly used electronic structure methods, especially for open-shell systems, the reader is referred to the introductory guide of Bally and Borden.29... 

During the last decade, density-functional theory (DFT)-based approaches [1, 2] have advanced to prominent first-principles quantum chemical methods. As computationally affordable tools apt to treat fairly extended systems at the correlated level, they are also of special interest for applications in medicinal chemistry (as demonstrated in the chapters by Rovira, Raber et al. and Cavalli et al. in this book). Several excellent text books [3-5] and reviews [6] are available as introduction to the basic theory and to the various flavors of its practical realization (in terms of different approximations for the exchange-correlation functional). The actual performance of these different approximations for diverse chemical [7] and biological systems [8] has been evaluated in a number of contributions. 

Over the last few years, theoreticians have used improved computational tools (based on the Density Functional Theory, or DFT) to study the predicted electronic properties of the bimetallic centres of hydrogenases. Several groups are presently involved in this approach (Pavlov et al. 1998 Amara et al. 1999 Niu et al. 1999 Stein et al. 2001 see Section 7.15). The interplay between theoretical expectations and experimental results will undoubtedly have a beneficial impact on the hydrogenase research. 

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