Electronic Structure Theory of Molecules at Interfaces
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".
Deadline for manuscript submissions: closed (31 August 2019) | Viewed by 2606
Special Issue Editor
Interests: electronic structure theory; multireference perturbation theory; embedding; excited electronic states; strong correlation
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The “Electronic Structures of Molecules at Interfaces” is a rich and timely subject that has received attention from a variety of specialized research interests, including e.g. reactions on solid surfaces, molecules on membranes, and molecules in pores. This Special Issue intends to gather in one place both recent methodological advances and specific studies that have extended the limits of what is possible. Papers that explore theoretical/computational developments are welcome from both the cluster model framework, appropriate for insulator and large bandgap semiconductor substrates, to the periodic and supercell framework, more appropriate for metals and small bandgap semiconductors. Formal developments in embedded systems, including Green’s functions, would not be out of place. It is envisaged that the Special Issue will encourage cross-pollination between different perspectives on molecules at interfaces. The Special Issue can be expected to be of interest to a variety of chemistry subdisciplines, but also to physicists and chemical engineers.
Prof. Dr. Mark R. Hoffmann
Guest Editor
Manuscript Submission Information
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