Simiam Ghan
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View article: Improved hydrogen evolution activity descriptors from first-principles electrochemical kinetics
Improved hydrogen evolution activity descriptors from first-principles electrochemical kinetics Open
View article: Improved Hydrogen Evolution Activity Descriptors from First-principles Electrochemical Kinetics
Improved Hydrogen Evolution Activity Descriptors from First-principles Electrochemical Kinetics Open
Catalyst activity in the Hydrogen Evolution Reaction (HER) is traditionally estimated based on Sabatier's principle, with hydrogen's adsorption strength as its sole variable. This elegant descriptor qualitatively captures HER activity tren…
View article: Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns–Anderson chemisorption function
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns–Anderson chemisorption function Open
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 Kohn–Sham Hamiltonian upon a diabatic basis usin…
View article: Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function
Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function Open
We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements H$_{\text{ad}}$ directly from first principles. For this we employ a projection of the Kohn-Sham Hamiltonian upon a diabatic…
View article: Interfacial Charge Transfer Influences Thin-Film Polymorphism
Interfacial Charge Transfer Influences Thin-Film Polymorphism Open
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 bulk, and the substrat…
View article: Direct observation of narrow electronic energy band formation in 2D molecular self-assembly
Direct observation of narrow electronic energy band formation in 2D molecular self-assembly Open
Non-covalent intermolecular hybridization in a 2D molecular self-assembly gives rise to a narrow electronic energy band, a promising prospect for organic nanoelectronics.
View article: Interfacial charge transfer influences thin-film polymorphism
Interfacial charge transfer influences thin-film polymorphism Open
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 bulk, and the substrat…