Lukas Muechler
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View article: Computational evidence of a bifurcation in a Cope rearrangement proximate to a forbidden electrocyclization
Computational evidence of a bifurcation in a Cope rearrangement proximate to a forbidden electrocyclization Open
Bifurcations are important features on the potential energy surface (PES) of chemical reactions. In particular, post-transition state bifurcations (PTSB) are increasingly observed in pathways relevant for the synthesis of complex chemical …
View article: Topological Transitions in Orbital-Symmetry-Controlled Chemical Reactions
Topological Transitions in Orbital-Symmetry-Controlled Chemical Reactions Open
Topological band theory has transformed our understanding of crystalline materials by classifying the connectivity and crossings of electronic energy levels. Extending these concepts to molecular systems has therefore attracted significant…
View article: Recipe for Flat Bands in Pyrochlore Materials: A Chemist’s Perspective
Recipe for Flat Bands in Pyrochlore Materials: A Chemist’s Perspective Open
Materials in which atoms are arranged in a pyrochlore lattice have found renewed interest, as, at least theoretically, orbitals on that lattice can form flat bands. However, real materials often do not behave according to theoretical model…
View article: Electronic and Structural Properties of Lanthanide-Doped MoS$_2$: Impact of Ionic Size and Orbital Configuration Mismatch
Electronic and Structural Properties of Lanthanide-Doped MoS$_2$: Impact of Ionic Size and Orbital Configuration Mismatch Open
Single-photon emitters (SPEs) are crucial for quantum technologies such as quantum simulation, secure quantum communication, and precision measurements. Two-dimensional transition metal dichalcogenides (TMDCs) are promising SPE candidates …
View article: Topological classification of cycloadditions occurring on-surface and in the solid-state
Topological classification of cycloadditions occurring on-surface and in the solid-state Open
The study of cycloaddition mechanisms is central to the fabrication of extended sp2 carbon nanostructures such as spin-chains. Reaction modeling in this context has focused mostly on putative, energetically preferred, exothermic products w…
View article: Converting Second‐Order Saddle Points to Transition States: New Principles for the Design of 4π Photoswitches
Converting Second‐Order Saddle Points to Transition States: New Principles for the Design of 4π Photoswitches Open
Molecular photoswitches have demonstrated potential for storing solar energy at the molecular level, with power densities comparable to commercial batteries and hydroelectric energy storage. However, development of efficient photoswitches …
View article: Topological Woodward-Hoffmann classification for cycloadditions in polycyclic aromatic azomethine ylides
Topological Woodward-Hoffmann classification for cycloadditions in polycyclic aromatic azomethine ylides Open
The study of cycloaddition mechanisms is central to the fabrication of extended sp2 carbon nanostructures. Reaction modeling in this context has focused mostly on putative, energetically preferred, exothermic products with limited consider…
View article: Towards a Topological Classification of Nonadiabaticity in Chemical Reactions
Towards a Topological Classification of Nonadiabaticity in Chemical Reactions Open
The application of topology, a branch of mathematics, to the study of electronic states in crystalline materials has had a revolutionary impact on the field of condensed matter physics. For example, the development of topological band theo…
View article: Second Order Saddle Points Dictate the Products of Electrocyclic Reactions
Second Order Saddle Points Dictate the Products of Electrocyclic Reactions Open
The conventional understanding of chemical reactions, primarily focused on one-dimensional minimum energy pathways, has been expanded in recent years to include phenomena like second order saddle points or bifurcations. In this study, we e…
View article: Second Order Saddle Points Dictate the Products of Electrocylic Reactions
Second Order Saddle Points Dictate the Products of Electrocylic Reactions Open
The conventional understanding of chemical reactions, primarily focused on one-dimensional minimum energy pathways, has been expanded in recent years to include phenomena like second order saddle points or bifurcations. In this study, we e…
View article: Second Order Saddle Points Dictate the Products of Electrocylic Reactions
Second Order Saddle Points Dictate the Products of Electrocylic Reactions Open
The conventional understanding of chemical reactions, primarily focused on one-dimensional minimum energy pathways, has been expanded in recent years to include phenomena like second order saddle points or bifurcations. In this study, we e…
View article: Erratum: Topological classification of molecules and chemical reactions with a perplectic structure [Phys. Rev. B <b>101</b>, 045123 (2020)]
Erratum: Topological classification of molecules and chemical reactions with a perplectic structure [Phys. Rev. B <b>101</b>, 045123 (2020)] Open
Received 31 March 2023DOI:https://doi.org/10.1103/PhysRevB.107.159901©2023 American Physical SocietyPhysics Subject Headings (PhySH)Research AreasChemical reactionsTopological materialsPhysical SystemsDirac semimetalElectronic structureCon…
View article: Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
Quantum embedding methods for correlated excited states of point defects: Case studies and challenges Open
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge f…
View article: Quasiparticle interference observation of the topologically nontrivial drumhead surface state in ZrSiTe
Quasiparticle interference observation of the topologically nontrivial drumhead surface state in ZrSiTe Open
Drumhead surface states that link together loops of nodal lines arise in\nDirac nodal-line semimetals as a consequence of the topologically non-trivial\nband crossings. We used low-temperature scanning tunneling microscopy and\nFourier-tra…
View article: Signature of an ultrafast photoinduced Lifshitz transition in the nodal-line semimetal ZrSiTe
Signature of an ultrafast photoinduced Lifshitz transition in the nodal-line semimetal ZrSiTe Open
Here we report an ultrafast optical spectroscopic study of the nodal-line\nsemimetal ZrSiTe. Our measurements reveal that, converse to other compounds of\nthe family, the sudden injection of electronic excitations results in a\nstrongly co…
View article: Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
Quantum embedding methods for correlated excited states of point defects: Case studies and challenges Open
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge f…
View article: Topological classification of molecules and chemical reactions with a perplectic structure
Topological classification of molecules and chemical reactions with a perplectic structure Open
In this paper, a topological classification of molecules and their chemical\nreactions is proposed on a single particle level . We consider zero-dimensional\nelectronic Hamiltonians in a real-space tight-binding basis with spinless\ntime-r…
View article: Superconducting order parameter of the nodal-line semimetal NaAlSi
Superconducting order parameter of the nodal-line semimetal NaAlSi Open
Nodal-line semimetals are topologically nontrivial states of matter featuring band crossings along a closed curve, i.e., nodal-line, in momentum space. Through a detailed analysis of the electronic structure, we show, for the first time, t…
View article: Modular Arithmetic with Nodal Lines: Drumhead Surface States in ZrSiTe
Modular Arithmetic with Nodal Lines: Drumhead Surface States in ZrSiTe Open
We study the electronic structure of the nodal line semimetal ZrSiTe both experimentally and theoretically. We find two different surface states in ZrSiTe - topological drumhead surface states and trivial floating band surface states. Usin…
View article: Magnetic Weyl Semimetal in Quasi Two-dimensional Half Metallic Co$_3$Sn$_2$Se$_2$
Magnetic Weyl Semimetal in Quasi Two-dimensional Half Metallic Co$_3$Sn$_2$Se$_2$ Open
We have found a ferromagnetic Weyl semimetal (WSM) in half metallic Co$_3$Sn$_2$Se$_2$. The three pairs of Weyl points near Fermi level (E$_F$) are derived from nodal lines gapped by spin-orbit coupling (SOC). Though the Weyl points are 0.…
View article: Realization of quantum anomalous Hall effect from a magnetic Weyl semimetal
Realization of quantum anomalous Hall effect from a magnetic Weyl semimetal Open
The quantum anomalous Hall effect (QAHE) and magnetic Weyl semimetals (WSMs) are topological states induced by intrinsic magnetic moments and spin-orbital coupling. Their similarity suggests the possibility of achieving the QAHE by dimensi…
View article: Topological Nonsymmorphic Metals from Band Inversion
Topological Nonsymmorphic Metals from Band Inversion Open
Here, we expand the phase diagram of two-dimensional, nonsymmorphic crystals at integer fillings that do not guarantee gaplessness. In addition to the trivial, gapped phase that is expected, we find that band inversion leads to a class of …
View article: Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model
Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model Open
We study the two-dimensional (2D) Hubbard model using exact diagonalization for spin-1/2 fermions on the triangular and honeycomb lattices decorated with a single hexagon per site. In certain parameter ranges, the Hubbard model maps to a q…
View article: Tilted Dirac Fermions
Tilted Dirac Fermions Open
We introduce the notion of a band-inverted, topological semimetal in two-dimensional nonsymmorphic crystals. This notion is materialized in the monolayers of MTe$_2$ (M $=$ W, Mo) if spin-orbit coupling is neglected. We characterize the Di…
View article: Evidence for a fermionic symmetry-protected topological phase in a two-dimensional Hubbard model
Evidence for a fermionic symmetry-protected topological phase in a two-dimensional Hubbard model Open
We study the two-dimensional (2D) Hubbard model using exact diagonalization for spin-1/2 fermions on the triangular and honeycomb lattices decorated with a single hexagon per site. In certain parameter ranges, the Hubbard model maps to a q…