Applications of Density Functional Theory in Inorganic Chemistry
A special issue of Inorganics (ISSN 2304-6740).
Deadline for manuscript submissions: closed (15 April 2019) | Viewed by 25808
Special Issue Editor
Interests: DFT; catalysis; anticancer drugs; photodynamic therapy; photophysical properties; intermolecular interactions; metallaromaticity
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Recent improvements in the design of faster and more efficient algorithms have placed powerful computational quantum chemistry tools in the hands of all chemists. Nowadays, Density Functional Theory (DFT) calculations can easily performed, even by non-specialists in the field. This computational tool has become as useful to the bench chemist as spectrometers and vacuum lines. Being practically a “virtual inorganic chemistry lab”, DFT has been applied to predict the behavior of a broad range of chemical, physical, and biological phenomena of importance in chemical reactivity, catalytic activity, bioactivity, photophysics, electronic and nuclear-magnetic resonance spectroscopy, linear and nonlinear optics, etc. This Special Issue aims to collect original, high quality DFT studies focused on diverse research areas in inorganic, organometallic and coordination chemistry. Potential topics include, but are not limited to, the following:
- Structural, bonding and spectroscopic properties of inorganic compounds
- Catalysis (mechanistic studies)
- Bonding properties (electronic and bonding character)
- Electronic spectroscopy (absorption and emission spectra)
- Heavy-nucleus NMR spectroscopy
- Small molecule activation
- Organometallic reactivity
- Bioinorganic chemistry
Prof. Dr. Athanassios C. Tsipis
Guest Editor
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Keywords
- DFT
- catalysis
- bonding
- electronic spectroscopy
- NMR spectroscopy
- bioinorganic chemistry
- small molecule activation
- organometallic chemistry
- inorganic chemistry
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