Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials

TR Nelson, AJ White, JA Bjorgaard, AE Sifain… - Chemical …, 2020 - ACS Publications
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models

JA Miller, R Sivaramakrishnan, Y Tao… - Progress in Energy and …, 2021 - Elsevier
Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in developing chemical kinetics models for …

Rapid interlayer charge separation and extended carrier lifetimes due to spontaneous symmetry breaking in organic and mixed organic–inorganic Dion–Jacobson …

R Shi, R Long, WH Fang… - Journal of the American …, 2023 - ACS Publications
Promising alternatives to three-dimensional perovskites, two-dimensional (2D) layered
metal halide perovskites have proven their potential in optoelectronic applications due to …

Recent advances in the theory and molecular simulation of biological electron transfer reactions

J Blumberger - Chemical reviews, 2015 - ACS Publications
1. INTRODUCTION AND OVERVIEW The transfer and transport of electrons through
biological matter is one of the key steps underlying cellular energy harvesting, storage, and …

Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation

R Long, J Liu, OV Prezhdo - Journal of the American Chemical …, 2016 - ACS Publications
Advancing organohalide perovskite solar cells requires understanding of carrier dynamics.
Electron–hole recombination is a particularly important process because it constitutes a …

Modeling non-adiabatic dynamics in nanoscale and condensed matter systems

OV Prezhdo - Accounts of Chemical Research, 2021 - ACS Publications
Conspectus Rapid, far-from-equilibrium processes involving excitation of electronic,
vibrational, spin, photon, topological, and other degrees of freedom form the basis of modern …

[图书][B] Photochemistry of organic compounds: from concepts to practice

P Klán, J Wirz - 2009 - books.google.com
Photochemistry of Organic Compounds: From Concepts to Practice provides a hands-on
guide demonstrating the underlying principles of photochemistry and, by reference to a …

Diabatic states of molecules

Y Shu, Z Varga, S Kanchanakungwankul… - The Journal of …, 2022 - ACS Publications
Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …

Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2

WR Duncan, OV Prezhdo - Annu. Rev. Phys. Chem., 2007 - annualreviews.org
This review describes recent research into the properties of the chromophore-TiO2 interface
that forms the basis for photoinduced charge separation in dye-sensitized semiconductor …

Decoherence and its role in electronically nonadiabatic dynamics

Y Shu, DG Truhlar - Journal of Chemical Theory and Computation, 2023 - ACS Publications
Decoherence is the tendency of a time-evolved reduced density matrix for a subsystem to
assume a form corresponding to a statistical ensemble of states rather than a coherent …