Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics
When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …
polaritons, are formed due to quantum light–matter interactions. With the experimental …
Machine learning for electronically excited states of molecules
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Quantum‐classical path integral evaluation of reaction rates with a near‐equilibrium flux formulation
Quantum‐classical formulations of reactive flux correlation functions require the partial Weyl–
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …
All-mode quantum–classical path integral simulation of bacteriochlorophyll dimer exciton-vibration dynamics
We use the quantum–classical path integral (QCPI) methodology to report numerically exact,
fully quantum mechanical results for the exciton-vibration dynamics in the …
fully quantum mechanical results for the exciton-vibration dynamics in the …
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …
Quantum biology revisited
Photosynthesis is a highly optimized process from which valuable lessons can be learned
about the operating principles in nature. Its primary steps involve energy transport operating …
about the operating principles in nature. Its primary steps involve energy transport operating …
Recent progress in surface hop**: 2011–2015
Developed 25 years ago, Tully's fewest switches surface hop** (FSSH) has proven to be
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
Understanding the surface hop** view of electronic transitions and decoherence
We present a current, up-to-date review of the surface hop** methodology for solving
nonadiabatic problems, 25 years after Tully published the fewest switches surface hop** …
nonadiabatic problems, 25 years after Tully published the fewest switches surface hop** …
Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …
photophysical and photochemical processes. Since most systems of chemical interest are …