4 citations · 16 across the 12 of their papers we have counts for
11 papers · 1 filter
Structure Prediction and Bonding Analysis of BAg Clusters Featuring Double-Ring Motifs
Peter Ludwig Rodríguez-Kessler
The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combine…
Charge, Bonding, and Optical Properties of the BCa Cluster: An Alkaline-Earth Dimer Stabilized by a Single Boron Ring
Peter Ludwig Rodríguez-Kessler
The charge, bonding, and optical properties of the calcium-doped boron cluster BCa have been systematically investigated using density functional theory calculations. Exten…
Structural, Bonding, and Optical Properties of BCa Clusters: Double-Ring Forms
P. L. Rodríguez-Kessler
The structural and electronic properties of the doubly calcium-doped boron cluster BCa have been systematically investigated using density functional theory calculations…
Revisiting and Accelerating the Basin Hopping Algorithm for Lennard-Jones Clusters: Adaptive and Parallel Implementation in Python
Oliver Carmona, Peter Ludwig Rodríguez-Kessler, Sebastián Salazar-Colores +1
We present an adaptive and parallel implementation of the Basin Hopping (BH) algorithm for the global optimization of atomic clusters interacting via the Lennard-Jones (LJ) potenti…
Size-Dependent Structural Motifs in AgMo (n = 2-13) Clusters: From Planar to Icosahedral Architectures
Samantha Ortega-Flores, Peter Ludwig Rodríguez-Kessler
We present a comprehensive density functional theory (DFT) study of Mo-doped silver clusters AgMo (-14), focusing on their structural, electronic, and bonding properties.…
Structural and Bonding Insights into BCu Clusters: A DFT Study
P. L. Rodríguez-Kessler
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties BCu clusters -- boron-based frameworks doped with three c…
Inverse Sandwich Geometry and Stability of BY Clusters: A DFT Study
Peter Ludwig Rodríguez-Kessler
In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of BY clusters -- boron frameworks doped with two yttrium atoms…
Vibrational and electronic properties of the BAl cluster
Peter Ludwig Rodríguez-Kessler
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (BAl or AlB). The results show tha…
Vibrational and electronic properties of AlM (M=Cu, Zn) clusters: DFT calculations
Peter Ludwig Rodríguez-Kessler
In this work, the vibrational and electronic properties of AlM (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate th…
Revisiting the Global Minimum Structure of the Pt5V Cluster
P. L. Rodríguez-Kessler
In this work, the most stable structures of Pt5V clusters are investigated using the successive growth algorithm (SCG) in conjunction with density functional theory (DFT) calculati…
On the structures and stabilities of BCr clusters: A DFT study
P. L. Rodríguez-Kessler
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (BCr). The results show that the most stabl…