Special Issue "Applications of Density Functional Theory"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".
Deadline for manuscript submissions: closed (31 July 2009).
Interests: density functional theory; material designing; computational chemistry; inorganic catalytic material; catalytic reactions; inorganic membrane; transition state calculation; atomistic simulation; ab initio first principle calculation; reactivity index
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Rapid advances are taking place in the application of density functional theory (DFT) to describe complex chemical reactions. Researchers in different fields working in the domain of quantum chemistry tend to have different perspectives and to use different computational approaches. DFT owes its popularity to recent developments in predictive powers for physical and chemical properties, and its ability to accurately treat large systems. Both theoretical content and computational methodology are developing at a pace which offers scientists working in diverse fields of quantum chemistry, cluster science and solid state physics, new opportunities. A major goal of this special issue is to draw together contributors from different fields to spread knowledge of current capabilities and new possibilities, and to stimulate the exchange of information between apparently disparate disciplines. The current issue aims to extract the current scenario of application of DFT to rationalize the physics behind and even down to understanding the chemical process.
Abhijit Chatterjee, Ph.D.
- Papers published on this topics in the IJMS: link
- Special issue published in the IJMS in 2002: Application of Density Functional Theory in Chemical Reactions
- Density Functional Theory (DFT)