Complex systems hardware tools

With continuing improvements in hardware and advanced software tools, nanoscale modeling will gain importance because of its ability to deal with increasingly complex systems. 

With the improvement in hardware and software tools, the ab initio electronic structure calculations will gain importance because they can deal with increasingly complex systems and yield higher precision in the result. Along with this trend, the hybrid techniques will grow in relevance. It is expected that the hybrid methods will play an important role in the molecular-level modelling of SOFCs in the near future. 

The challenges for visualization are at least twofold. Easter graphics hardware will be required to display and manipulate more complex data displays. More importantly, the human effort required to develop visualization systems must be reduced. It is the realm of the expert programmer to implement a usable visualization system. General purpose tools that allow the nonexpert to import data in different formats into robust visualization systems are just beginning to appear. 

Increased capabilities of computational hardware have made possible impressive advances in the development and implementation of quantum-chemical computational tools. Current possibilities of studying computationally complex chemical systems with chemically relevant accuracy have made it an invaluable technique that complements experimental methods. In surface science and computational catalysis, this is in particular the case for calculations based on density functional theory (DFT) electronic structure calculations [1-5]. The large body of detailed experimental surface science results of adsorption and surface reactivity at molecular or atomic level [6, 7] has given a great impetus to the theoretical studies that we review. 

Reliable hardware and software tools for coupling techniques and system control have enabled the establishment of more complex two- or multidimensional HPLC systems, which allow consecutive chromatographic steps performed online on different stationary phases also including steps of analyte trapping or sample preparation. 

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