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Polariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecular polaritons have been experimentally realized by the coupling of electronic, vibrational, and rovibrational transitions to photon modes, which has spurred a tremendous theoretical effort to model and explain how polariton formation can influence chemistry. This tutorial review focuses on computational approaches for the electronic strong coupling problem through the combination of familiar techniques from ab initio electronic structure theory and cavity quantum electrodynamics, toward the goal of supplying predictive theories for polariton chemistry. Our aim is to emphasize the relevant theoretical details with enough clarity for newcomers to the field to follow, and to present simple and practical code examples to catalyze further development work. 

In thiazolo[5,4-d]thiazole (TTz)-based crystals, synergistic non-covalent interactions govern photophysical properties. Therefore, by modulating molecular-packing, TTz-based crystals can be tailored to fit optical and photonic applications such as white-light emissive organic phosphors. 

We combine ab initio molecular electronic Hamiltonians with a cavity quantum electrodynamics model for dissipative photonic modes and apply mean-field theories to the ground- and excited-states of resulting polaritonic systems. In particular, we develop a non-Hermitian configuration interaction singles theory for mean-field ground- and excited-states of the molecular system strongly interacting with a photonic mode and apply these methods to elucidating the phenomenology of paradigmatic polaritonic systems. We leverage the Psi4Numpy framework to yield open-source and accessible reference implementations of these methods. 

Abstract In recent years, advancements in photocatalysis have allowed for a plethora of chemical transformations under milder conditions. Many of these photochemical reactions utilize hydrogen atom transfer processes to obtain desired products. Hydrogen atom transfer processes can follow one of two unique pathways: the first, a direct path and the second, an indirect path. In this paper, we highlight the ability of eosin Y to act as a direct hydrogen atom transfer catalyst from both synthetic and computational chemistry perspectives. 

Nanoscale materials that contain metallic components can be designed to have excellent light-harvesting capabilities, and can also be used to direct the flow of energy from incident photons into small molecules at or near the surface of metal nanoparticles. One promising route for energy flow is through so-called hot charge carriers, which are optically excited on metal nanoparticles and subsequently transferred to molecules/materials that share an interface with the metal. This article provides an overview of the fundamentals of hot-carrier generation and transfer, discusses both theoretical and experimental means for interrogating these processes, and discusses several potential societally important applications of hot-carrier-driven chemistry to solar fuels and sustainable chemistry.