382 citations · 762 across the 21 of their papers we have counts for
4 papers · 1 filter
Disentangling Surface Charge and Electrolyte Effects on Interfacial Water at Electrified Pt(111)
Thorben Eggert, Lang Li, Yair Litman +3
The structure of interfacial water at electrified metal electrodes is known to affect electrocatalysis, and experiments highlight its sensitivity to electrolyte ion identity and ap…
Explaining Principles of Tip-Enhanced Raman Images with Ab Initio Modeling
Krystof Brezina, Yair Litman, Mariana Rossi
Tip-enhanced Raman spectroscopy (TERS) is a powerful method for imaging vibrational motion and chemically characterizing surface-bound systems. Theoretical simulations of TERS imag…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
A Hybrid-DFT Study of Intrinsic Point Defects in (=Mo, W; =S, Se) Monolayers
Alaa Akkoush, Yair Litman, Mariana Rossi
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for mater…