Overview of Computational Chemistry

Overview of Computational Chemistry the electronic structure theory... 

AD MacKerell Jr, B Brooks, CL Brooks III, L Nilsson, B Roux, Y Won, M Karplus. CHARMM The energy function and its paramerization with an overview of the program. In PvR Schleyer, NL Alhnger, T Clark, J Gasteiger, PA Kollman, HP Schaefer III, PR Schreiner, eds. Encyclopedia of Computational Chemistry, Vol 1. Chichester, UK Wiley, 1998, pp 271-277. 

Recent developments in rotational spectroscopy [19] have provided an accurate study of a number of hydrogen bonded dimers in the gas phase. Experimental information is thus available nowadays on the molecular characteristics of such systems. Due to major advances in the field of computational chemistry, a number of theoretical calculations were performed (for an overview on the subject see references [1,20,21]). 

An overview of the basic principles of DFT, advantages and disadvantages as well as comparison to using molecular orbital simulations can be found in the text Essentials of Computational Chemistry Theories and Models ... 

Each unit is introduced by a sixty to ninety-minute lecture providing an overview of the method, some necessary background information not otherwise covered in the curriculum, and an oudine of the goals of die experiments and exercises. Thus die total lecture time over die course of the semester is four or five hours. The course is designed to facilitate hands-on exploration and active learning as much as possible. In this context the course cannot and does not provide comprehensive coverage of computational chemistry. 

A wealth of texts, e.g. those by Clark21 and by Pople and coworkers22, and the series Reviews in Computational Chemistry23 provide comprehensive overviews on the whole field of computational chemistry, in particular on quantum chemistry. The Encyclopedia of Computational Chemistry24, to appear in 1998, will provide a comprehensive review on state-of-the-art computational chemistry, written by world-leading experts in the field. The Internet also provides an online forum of computational chemistry related sites, e.g. the Fourth Electronic Computational Chemistry Conference (ECCC4)25 and the Journal... 

In this chapter, we give a brief overview of several novel features of excited-state proton transfer in chromophore-solvent clusters which have been revealed by the interplay of computational chemistry and spectroscopy in supersonic jets. In the future, concerted efforts of theory and spectroscopy will be necessary to investigate the evolution of these phenomena with increasing cluster size towards liquid-phase photochemistry. 

MacKerell AD, Brooks B et al (1998) CHARMM the energy function and its parameterization with an overview of the program in The Encyclopedia of Computational Chemistry, Wiley, Chichester... 

For example, compounds from the pyridinylimidazole class of p38 inhibitors have served as leads for c-Raf [123] and AlkS [124]. For further details on the role of computational chemistry in kinase inhibitor structure-based design strategies and the range of computational tools being applied in this area see a recent overview by Woolfrey and Weston [89]. 

This conversational and somewhat subjective overview of computational approaches in zeolite chemistry has illustrated that the field is very diverse, and expanding rapidly. Modeling and simulation at the atomistic or electronic structural level clearly contribute at various levels to practical zeolite research and development programs. Characterization and zeolite physical and chemical property prediction are the most prominent application domains at present. 

The next section gives a brief overview of the main computational techniques currently applied to catalytic problems. These techniques include ab initio electronic structure calculations, (ab initio) molecular dynamics, and Monte Carlo methods. The next three sections are devoted to particular applications of these techniques to catalytic and electrocatalytic issues. We focus on the interaction of CO and hydrogen with metal and alloy surfaces, both from quantum-chemical and statistical-mechanical points of view, as these processes play an important role in fuel-cell catalysis. We also demonstrate the role of the solvent in electrocatalytic bondbreaking reactions, using molecular dynamics simulations as well as extensive electronic structure and ab initio molecular dynamics calculations. Monte Carlo simulations illustrate the importance of lateral interactions, mixing, and surface diffusion in obtaining a correct kinetic description of catalytic processes. Finally, we summarize the main conclusions and give an outlook of the role of computational chemistry in catalysis and electrocatalysis. 

In Chapter 5 the Penn State group of K. V. Damodaran and Kenneth M. Merz Jr. review lipid systems. Merz s research in computational chemistry spans the range from applied bonding theory of small organic molecules to simulations of biophysical processes. Membranes are an important component of living systems and are now the focus of much research. An overview of computer simulation of lipid systems is warranted. It is to be noted that this is the first chapter in Review in Computational Chemistry that discusses a class of molecules rather than a technique of computation. As time progresses we will... 

In this chapter we have attempted to provide an overview of the application of computational chemistry to free-radical reactions of synthetic utility. We hope that the reader will be encouraged to add various modeling techniques to their chemical... 

Another growing field of interest is carbohydrate chemistry. Because of the conformational diversity of these molecules, there is much to be explored by means of computational chemistry. In Chapter 3, Professor Robert J. Woods provides an overview of the molecular modeling techniques as applied to this ubiquitous class of compounds. Historically, few empirical force fields were... 

M. Karplus, in The Encyclopedia of Computational Chemistry, P. v. R. Schleyer, Ed. Wiley, Chichester, United Kingdom, 1998, p. 271. CHARMM The Energy Function and its Parameterization with an Overview of the Program. 

J. Leszczynsld and M.K. Shukla (eds.). Practical Aspects of Computational Chemistry I An Overview of the Last Two Decades and Current Trends,... 

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