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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 …
Understanding polaritonic chemistry from ab initio quantum electrodynamics
In this review, we present the theoretical foundations and first-principles frameworks to
describe quantum matter within quantum electrodynamics (QED) in the low-energy regime …
describe quantum matter within quantum electrodynamics (QED) in the low-energy regime …
Quantum dynamical effects of vibrational strong coupling in chemical reactivity
Recent experiments suggest that ground state chemical reactivity can be modified when
placing molecular systems inside infrared cavities where molecular vibrations are strongly …
placing molecular systems inside infrared cavities where molecular vibrations are strongly …
Cavity frequency-dependent theory for vibrational polariton chemistry
Recent experiments demonstrate the control of chemical reactivities by coupling molecules
inside an optical microcavity. In contrast, transition state theory predicts no change of the …
inside an optical microcavity. In contrast, transition state theory predicts no change of the …
[HTML][HTML] Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …
allowed us to monitor and control matter at short time and atomic scales with a high degree …
Coupled cluster theory for molecular polaritons: Changing ground and excited states
We present an ab initio correlated approach to study molecules that interact strongly with
quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory …
quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory …
Introduction to the Dicke Model: From Equilibrium to Nonequilibrium, and Vice Versa
The Dicke model describes the coupling between a quantized cavity field and a large
ensemble of two‐level atoms. When the number of atoms tends to infinity, this model can …
ensemble of two‐level atoms. When the number of atoms tends to infinity, this model can …
Cavity Born–Oppenheimer Hartree–Fock ansatz: Light–matter properties of strongly coupled molecular ensembles
Experimental studies indicate that optical cavities can affect chemical reactions through
either vibrational or electronic strong coupling and the quantized cavity modes. However …
either vibrational or electronic strong coupling and the quantized cavity modes. However …
From a quantum-electrodynamical light–matter description to novel spectroscopies
Insights from spectroscopic experiments led to the development of quantum mechanics as
the common theoretical framework for describing the physical and chemical properties of …
the common theoretical framework for describing the physical and chemical properties of …
Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry
Polariton chemistry has emerged as an appealing branch of synthetic chemistry that
promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are …
promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are …