Special Issue "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 10689
Interests: density functional theory; inorganic and organometallic chemistry; electronic structure and photophysical properties of transition metal complexes; H2 storage materials; anticancer coordination compounds – QSAR/QSPR; applications of MOFs as sensing and anti-pollution materials; metalloaromaticity; heavy nucleus NMR spectroscopy
Special Issues, Collections and Topics in MDPI journals
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
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Inorganics is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- electronic spectroscopy
- NMR spectroscopy
- bioinorganic chemistry
- small molecule activation
- organometallic chemistry
- inorganic chemistry