161 citations · 311 across the 7 of their papers we have counts for
7 papers
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…
Highly Heterogeneous Polarization and Solvation of Gold Nanoparticles in Aqueous Electrolytes
Zhujie Li, Victor G. Ruiz, Matej Kanduč +1
The performance of gold nanoparticles (NPs) in applications depends critically on the structure of the NP-solvent interface, at which the electrostatic surface polarization is one…
Ion-specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solution: Double-Layer Structure and Surface Potentials
Zhujie Li, Victor G. Ruiz, Matej Kanduč +1
We study the solvation and electrostatic properties of bare gold (Au) nanoparticles (NPs) of - nm in size in aqueous electrolyte solutions of sodium salts of various anions w…
Unexpected Termination Switching and Polarity Compensation in LaAlO3/SrTiO3 heterostructures
Guneeta Singh-Bhalla, Pim B. Rossen, Gunnar K. Palsson +12
Polar crystals composed of charged ionic planes cannot exist in nature without acquiring surface changes to balance an ever-growing dipole. The necessary changes can manifest struc…
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros +4
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HI…
Many-body dispersion effects in the binding of adsorbates on metal surfaces
Reinhard J. Maurer, Victor G. Ruiz, Alexandre Tkatchenko
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In…
Termination control of electronic phases in oxide thin films and interfaces: LaAlO3/SrTiO3(001)
R. Pentcheva, R. Arras, K. Otte +2
A wealth of intriguing properties emerge in the seemingly simple system composed of the band insulators LaAlO3 and SrTiO3 such as a two-dimensional electron gas, superconductivity…