Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

N Yao, X Chen, ZH Fu, Q Zhang - Chemical Reviews, 2022 - ACS Publications
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …

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 …

Rational design of photocatalysts for controlled polymerization: effect of structures on photocatalytic activities

C Wu, N Corrigan, CH Lim, W Liu, G Miyake… - Chemical …, 2022 - ACS Publications
Over the past decade, the use of photocatalysts (PCs) in controlled polymerization has
brought new opportunities in sophisticated macromolecular synthesis. However, the …

Molecular mechanism of aggregation‐induced emission

Q Peng, Z Shuai - Aggregate, 2021 - Wiley Online Library
Deep understanding of the inherent luminescence mechanism is essential for the
development of aggregation‐induced emission (AIE) materials and applications. We first …

Machine learning for electronically excited states of molecules

J Westermayr, P Marquetand - Chemical Reviews, 2020 - ACS Publications
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 …

Molecular excited states through a machine learning lens

PO Dral, M Barbatti - Nature Reviews Chemistry, 2021 - nature.com
Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

Electronic structure methods for the description of nonadiabatic effects and conical intersections

S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals

MF Gelin, L Chen, W Domcke - Chemical Reviews, 2022 - ACS Publications
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …

Polarizable embedding QM/MM: the future gold standard for complex (bio) systems?

M Bondanza, M Nottoli, L Cupellini… - Physical Chemistry …, 2020 - pubs.rsc.org
Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions

Y Boeije, M Olivucci - Chemical Society Reviews, 2023 - pubs.rsc.org
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …