6 papers
Symmetry and Topology in Wavepacket Dynamics near Conical Intersections
Christopher Daggett, Jonathan Rawlinson, Lukas Muechler
Whether topology directly shapes chemical dynamics remains an open question in theoretical chemistry. The issue arises because degeneracies of adiabatic electronic states can gener…
Irreducible Representations as Multireference Indicators for Diradicaloid Systems
Emmalyn A. Sarver, Lukas Muechler
Multireference behavior in molecules often arises when a small gap between frontier orbitals results in mixing of closed and open-shell configurations. Standard multireference diag…
Predicting Defect States: A Quick Screening Protocol for Substitutional Point Defect Engineering
Hyosik Kang, Lukas Muechler
Point defects in crystalline materials play a central role in determining electronic, optical, and magnetic properties. However, systematic exploration of defect configurations rem…
Nudged Elastic Membranes for Constructing Reduced Two-Dimensional Potential Energy Surfaces
Uday Sankar Manoj, Nicole Drew, Ismaila Dabo +1
Path optimization methods have been widely used and highly successful for the analysis of chemical reactions. Yet, they can fail to capture intrinsically multidimensional features…
Topological Transitions in Orbital-Symmetry-Controlled Chemical Reactions
Ziren Xie, Amir Mirzanejad, Lukas Muechler
Topological band theory has transformed our understanding of crystalline materials by classifying the connectivity and crossings of electronic energy levels. Extending these concep…
Electronic and Structural Properties of Lanthanide-Doped MoS: Impact of Ionic Size and Orbital Configuration Mismatch
Hyosik Kang, Raquel Queiroz, Lukas Muechler
Single-photon emitters (SPEs) are crucial for quantum technologies such as quantum simulation, secure quantum communication, and precision measurements. Two-dimensional transition…