Simiam Ghan
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Explore the profile of Simiam Ghan including associated specialties, affiliations and a list of published articles.
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4
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Recent Articles
1.
Ghan S, Diesen E, Kunkel C, Reuter K, Oberhofer H
J Chem Phys
. 2023 Jun;
158(23).
PMID: 37318168
We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements Had directly from first principles. For this, we employ a projection of the...
2.
Hellerstedt J, Castelli M, Tadich A, Grubisic-cabo A, Kumar D, Lowe B, et al.
Nanoscale Adv
. 2022 Sep;
4(18):3845-3854.
PMID: 36133344
Surface-supported molecular overlayers have demonstrated versatility as platforms for fundamental research and a broad range of applications, from atomic-scale quantum phenomena to potential for electronic, optoelectronic and catalytic technologies. Here,...
3.
Calcinelli F, Jeindl A, Hormann L, Ghan S, Oberhofer H, Hofmann O
J Phys Chem C Nanomater Interfaces
. 2022 Feb;
126(5):2868-2876.
PMID: 35178141
The structure and chemical composition are the key parameters influencing the properties of organic thin films deposited on inorganic substrates. Such films often display structures that substantially differ from the...
4.
Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values
Ghan S, Kunkel C, Reuter K, Oberhofer H
J Chem Theory Comput
. 2020 Nov;
16(12):7431-7443.
PMID: 33170692
We address a long-standing ambiguity in the DFT-based projection-operator diabatization method for charge transfer couplings in donor-acceptor systems. It has long been known that the original method yields diabats which...