Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
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
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 …
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 …
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 …
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 …
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 …
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 …
guide demonstrating the underlying principles of photochemistry and, by reference to a …
Diabatic states of molecules
Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …
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 …
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 …
assume a form corresponding to a statistical ensemble of states rather than a coherent …