Theoretical modeling of electrochemical proton-coupled electron transfer
RE Warburton, AV Soudackov… - Chemical …, 2022 - ACS Publications
Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …
electrocatalytic processes. A vast array of theoretical and computational methods have been …
Charge transport in organic semiconductors: the perspective from nonadiabatic molecular dynamics
S Giannini, J Blumberger - Accounts of Chemical Research, 2022 - ACS Publications
Conspectus Organic semiconductors (OSs) are an exciting class of materials that have
enabled disruptive technologies in this century including large-area electronics, flexible …
enabled disruptive technologies in this century including large-area electronics, flexible …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Charge transport in molecular materials: An assessment of computational methods
The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …
on electronic properties of organic molecular solids. In particular, with respect to a …
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 …
Molecular semiconductors for logic operations: dead‐end or bright future?
The field of organic electronics has been prolific in the last couple of years, leading to the
design and synthesis of several molecular semiconductors presenting a mobility in excess of …
design and synthesis of several molecular semiconductors presenting a mobility in excess of …
Quantum localization and delocalization of charge carriers in organic semiconducting crystals
Charge carrier transport in organic semiconductors is at the heart of many revolutionary
technologies ranging from organic transistors, light-emitting diodes, flexible displays and …
technologies ranging from organic transistors, light-emitting diodes, flexible displays and …
Machine learning for the structure–energy–property landscapes of molecular crystals
Molecular crystals play an important role in several fields of science and technology. They
frequently crystallize in different polymorphs with substantially different physical properties …
frequently crystallize in different polymorphs with substantially different physical properties …
A 300-fold conductivity increase in microbial cytochrome nanowires due to temperature-induced restructuring of hydrogen bonding networks
Although proteins are considered as nonconductors that transfer electrons only up to 1 to 2
nanometers via tunneling, Geobacter sulfurreducens transports respiratory electrons over …
nanometers via tunneling, Geobacter sulfurreducens transports respiratory electrons over …