91 citations · 396 across the 16 of their papers we have counts for
9 papers · 1 filter
Enabling Polaritonic Electronic Structure Theory for Psi4: The psi4-cbo package
Thomas Schnappinger, Markus Kowalewski
We present psi4-cbo, an open-source extension of the Psi4 program for simulations within the cavity Born-Oppenheimer Approximation (CBOA). By treating the cavity photon mode on the…
Selective excitation of molecular vibrations via a two-mode cavity Raman scheme
Lucas Borges, Thomas Schnappinger, Markus Kowalewski
The experimental realization of strong light-matter coupling with molecules initiated the rapidly evolving field of molecular polaritonics. Most studies focus on how exciton polari…
Molecular Polarizability under Vibrational Strong Coupling
Thomas Schnappinger, Markus Kowalewski
Polaritonic chemistry offers the possibility of modifying molecular properties and even influencing chemical reactivity through strong coupling between vibrational transitions and…
Enhanced photoisomerization with hybrid metallodielectric cavities based on mode interference
Anael Ben-Asher, Thomas Schnappinger, Markus Kowalewski +1
The ability to control chemical reactions by coupling organic molecules to confined light in a cavity has recently attracted much attention. While most previous studies have focuse…
Simulating Nonadiabatic Dynamics in Benzophenone: Tracing Internal Conversion Through Photoelectron Spectra
Lorenzo Restaino, Thomas Schnappinger, Markus Kowalewski
Benzophenone serves as a prototype chromophore for studying the photochemistry of aromatic ketones, with applications ranging from biochemistry to organic light-emitting diodes. In…
1.5-Femtosecond Delay in Charge Transfer
Danylo T. Matselyukh, Florian Rott, Thomas Schnappinger +5
The transfer of population between two intersecting quantum states is the most fundamental dynamical event that governs a broad variety of processes in physics, chemistry, biology…
Do Molecular Geometries Change Under Vibrational Strong Coupling?
Thomas Schnappinger, Markus Kowalewski
As pioneering experiments have shown, strong vibrational coupling between molecular vibrations and light modes in an optical cavity can significantly alter molecular properties and…
Extending the Tavis-Cummings model for molecular ensembles -- Exploring the effects of dipole self energies and static dipole moments
Lucas Borges, Thomas Schnappinger, Markus Kowalewski
Strong coupling of organic molecules to the vacuum field of a nanoscale cavity can be used to modify their chemical and physical properties. We extend the Tavis-Cummings model for…
Visualizing Conical Intersection Passages via Vibronic Coherence Maps Generated by Stimulated Ultrafast X--Ray Raman Signals
Daniel Keefer, Thomas Schnappinger, Regina de Vivie-Riedle +1
The rates and outcomes of virtually all photophysical and photochemical processes are determined by Conical Intersections. These are regions of degeneracy between electronic states…