Ultrafast Jahn‐Teller Photoswitching in Cobalt Single‐Ion Magnets
Single‐ion magnets (SIMs) constitute the ultimate size limit in the quest for miniaturizing
magnetic materials. Several bottlenecks currently hindering breakthroughs in quantum …
magnetic materials. Several bottlenecks currently hindering breakthroughs in quantum …
Design of the smallest intramolecular singlet fission chromophore with the fastest singlet fission
We designed an intramolecular singlet fission (iSF) chromophore, pyrazino [2, 3-g]
quinoxaline-1, 4, 6, 9-tetraoxide. Appropriate substitutions into anthracene enhance the …
quinoxaline-1, 4, 6, 9-tetraoxide. Appropriate substitutions into anthracene enhance the …
The Unified Hamiltonian Formalism of Spin–Orbit Jahn–Teller and Pseudo-Jahn–Teller Problems in All Axial Symmetries
Spatial degeneracy of electronic states closely connects spin–orbit coupling and vibronic
coupling, which together determine properties of materials, especially heavy element …
coupling, which together determine properties of materials, especially heavy element …
Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores
Singlet fission is a highly desired process in photovoltaic devices as it can significantly
enhance photoelectric conversion efficiency. Exploitation of this process in photovoltaics is …
enhance photoelectric conversion efficiency. Exploitation of this process in photovoltaics is …
Unified one-electron Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in axial symmetries
Spin–orbit coupling and vibronic coupling are both closely related to orbital degeneracy of
electronic states. Both types of coupling play significant roles in determining properties of …
electronic states. Both types of coupling play significant roles in determining properties of …
Unified one-electron Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in tetrahedral and octahedral symmetries
Heavy element compounds with high symmetries often feature both spin–orbit coupling and
vibronic coupling. This is especially true for systems with tetrahedral and octahedral …
vibronic coupling. This is especially true for systems with tetrahedral and octahedral …
Quantum Algorithm for Vibronic Dynamics: Case Study on Singlet Fission Solar Cell Design
Vibronic interactions between nuclear motion and electronic states are critical for the
accurate modeling of photochemistry. However, accurate simulations of fully quantum non …
accurate modeling of photochemistry. However, accurate simulations of fully quantum non …
Survey of T1 and T2 Energies of Intramolecular Singlet Fission Chromophores
Singlet fission is a desired process in photovoltaics since it enhances photoelectric
conversion efficiency. Intramolecular singlet fission is of special interest as the fission …
conversion efficiency. Intramolecular singlet fission is of special interest as the fission …
Adiabat‐to‐Diabat Angle in Seam Space: Renner‐Teller‐Type and Pseudo‐Jahn‐Teller‐Type Problems
In this study, we examine the adiabat‐to‐diabat (ATD) angles for trajectories in 2‐
dimensional vibrational subspace of the seam space of two degenerate states. In circulating …
dimensional vibrational subspace of the seam space of two degenerate states. In circulating …
Crystallographic and theoretical study of the atypical distorted octahedral geometry of the metal chromophore of zinc (II) bis ((1R, 2R)-1, 2-diaminocyclohexane) …
B Ivanova, M Spiteller - Journal of Molecular Structure, 2022 - Elsevier
The topic of the study is crystallographic experimental and theoretical electron density
analyses of entitled complex zinc (II) bis ((1R, 2R)-1, 2-diaminocyclohexane) dinitrate (1) …
analyses of entitled complex zinc (II) bis ((1R, 2R)-1, 2-diaminocyclohexane) dinitrate (1) …