Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics

A Mandal, MAD Taylor, BM Weight… - Chemical …, 2023 - ACS Publications
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 …

Biochemistry and theory of proton-coupled electron transfer

A Migliore, NF Polizzi, MJ Therien… - Chemical reviews, 2014 - ACS Publications
Through incremental change, Nature reworks and repurposes its functional machinery. In
this way, proteins that photochemically repair DNA by moving protons and electrons have a …

Quantum‐classical path integral evaluation of reaction rates with a near‐equilibrium flux formulation

A Bose, N Makri - International Journal of Quantum Chemistry, 2021 - Wiley Online Library
Quantum‐classical formulations of reactive flux correlation functions require the partial Weyl–
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …

Cavity frequency-dependent theory for vibrational polariton chemistry

X Li, A Mandal, P Huo - Nature communications, 2021 - nature.com
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 …

Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry

JA Campos-Gonzalez-Angulo, YR Poh, M Du… - The Journal of …, 2023 - pubs.aip.org
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 …

Quantum effects in chemical reactions under polaritonic vibrational strong coupling

PY Yang, J Cao - The Journal of Physical Chemistry Letters, 2021 - ACS Publications
The electromagnetic field in an optical cavity can dramatically modify and even control
chemical reactivity via vibrational strong coupling (VSC). Since the typical vibration and …

Reaction-rate theory: fifty years after Kramers

P Hänggi, P Talkner, M Borkovec - Reviews of modern physics, 1990 - APS
The calculation of rate coefficients is a discipline of nonlinear science of importance to much
of physics, chemistry, engineering, and biology. Fifty years after Kramers' seminal paper on …

Stochastic processes and applications

GA Pavliotis - Texts in applied mathematics, 2014 - Springer
The purpose of this book is to present various results and techniques from the theory of
stochastic processes and in particular diffusion processes that are useful in the study of …

Current status of transition-state theory

DG Truhlar, BC Garrett… - The Journal of physical …, 1996 - ACS Publications
We present an overview of the current status of transition-state theory and its
generalizations. We emphasize (i) recent improvements in available methodology for …

Theory of mode-selective chemistry through polaritonic vibrational strong coupling

X Li, A Mandal, P Huo - The Journal of Physical Chemistry Letters, 2021 - ACS Publications
Recent experiments have demonstrated remarkable mode-selective reactivities by coupling
molecular vibrations with a quantized radiation field inside an optical cavity. The …