91 citations · 396 across the 16 of their papers we have counts for
17 papers
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…
The role of dark polariton states for electronic strong coupling in molecules
Lucas Borges, Thomas Schnappinger, Markus Kowalewski
Polaritonic chemistry investigates the possible modification of chemical and photochemical reactions by means of strong light-matter coupling in optical cavities, as demonstrated i…
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…
Disentangling collective coupling in vibrational polaritons with double quantum coherence spectroscopy
Thomas Schnappinger, Cyril Falvo, Markus Kowalewski
Vibrational polaritons are formed by strong coupling of molecular vibrations and photon modes in an optical cavity. Experiments have demonstrated that vibrational strong coupling c…
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…
Analytic Model Reveals Local Molecular Polarizability Changes Induced by Collective Strong Coupling in Optical Cavities
Jacob Horak, Dominik Sidler, Thomas Schnappinger +3
Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the el…
Ab-Initio Vibro-Polaritonic Spectra in Strongly Coupled Cavity-Molecule Systems
Thomas Schnappinger, Markus Kowalewski
Recent experiments have revealed the profound effect of strong light-matter interactions in optical cavities on the electronic ground state of molecular systems. This phenomenon, k…
Cavity-Born-Oppenheimer Hartree-Fock Ansatz: Light-matter Properties of Strongly Coupled Molecular Ensembles
Thomas Schnappinger, Dominik Sidler, Michael Ruggenthaler +2
Experimental studies indicate that optical cavities can affect chemical reactions, through either vibrational or electronic strong coupling and the quantized cavity modes. However,…
Unraveling a cavity induced molecular polarization mechanism from collective vibrational strong coupling
Dominik Sidler, Thomas Schnappinger, Anatoly Obzhirov +3
We demonstrate that collective vibrational strong coupling of molecules in thermal equilibrium can give rise to significant local electronic polarizations in the thermodynamic limi…
Coupled nuclear and electron dynamics in the vicinity of a conical intersection
Thomas Schnappinger, Regina de Vivie-Riedle
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed t…
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…
Photoprotecting uracil by coupling with lossy nanocavities
Simone Felicetti, Jacopo Fregoni, Thomas Schnappinger +3
We analyze how the photorelaxation dynamics of a molecule can be controlled by modifying its electromagnetic environment using a nanocavity mode. In particular, we consider the pho…