29 citations · 149 across the 8 of their papers we have counts for
8 papers
DNA-stabilized Ag-Au bimetallic clusters: The effects of alloying and embedding on optical properties
Dennis Palagin, Jonathan P. K. Doye
Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of (AgAu)n (n=2-6) na…
Global Structure Search for Molecules on Surfaces: Efficient Sampling with Curvilinear Coordinates
Konstantin Krautgasser, Chiara Panosetti, Dennis Palagin +2
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a…
CO Oxidation Catalysed by Pd-based Bimetallic Nanoalloys
Dennis Palagin, Jonathan P. K. Doye
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for…
Ni-based nanoalloys: Towards thermally stable highly magnetic materials
Dennis Palagin, Jonathan P. K. Doye
Molecular dynamics simulations and density functional theory calculations have been used to demonstrate the possibility of preserving high spin states of the magnetic cores within…
Multi-Doping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit
Dennis Palagin, Tobias Teufl, Karsten Reuter
Density-functional theory based global geometry optimization is employed to systematically scrutinize the possibility of multi-doping of hydrogenated Si clusters in order to achiev…
SiH Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials
Dennis Palagin, Karsten Reuter
Density-functional theory based global geometry optimization is used to scrutinize the possibility of using endohedrally-doped hydrogenated Si clusters as building blocks for const…
Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks
Dennis Palagin, Karsten Reuter
Density-functional theory based global geometry optimization is used to scrutinize the possibility of endohedral doping of hydrogenated Si fullerenes as a route to Si nanostructure…
On the stability of "non-magic" endohedrally doped Si clusters: A first-principles sampling study of MSi16^+ (M =Ti,V,Cr)
Dennis Palagin, Matthias Gramzow, Karsten Reuter
Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optim…