[HTML][HTML] DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

AM Teale, T Helgaker, A Savin, C Adamo… - Physical chemistry …, 2022 - pubs.rsc.org
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

TURBOMOLE: Today and tomorrow

YJ Franzke, C Holzer, JH Andersen… - Journal of chemical …, 2023 - ACS Publications
TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

[HTML][HTML] Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor

MB Price, PA Hume, A Ilina, I Wagner… - Nature …, 2022 - nature.com
Organic photovoltaics (OPVs) promise cheap and flexible solar energy. Whereas light
generates free charges in silicon photovoltaics, excitons are normally formed in organic …

The role of charge recombination to triplet excitons in organic solar cells

AJ Gillett, A Privitera, R Dilmurat, A Karki, D Qian… - Nature, 2021 - nature.com
The use of non-fullerene acceptors (NFAs) in organic solar cells has led to power
conversion efficiencies as high as 18%. However, organic solar cells are still less efficient …

Delocalization error: The greatest outstanding challenge in density‐functional theory

KR Bryenton, AA Adeleke, SG Dale… - Wiley Interdisciplinary …, 2023 - Wiley Online Library
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

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 …

Charge-transfer electronic states in organic solar cells

V Coropceanu, XK Chen, T Wang, Z Zheng… - Nature Reviews …, 2019 - nature.com
In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …

Up-conversion intersystem crossing rates in organic emitters for thermally activated delayed fluorescence: impact of the nature of singlet vs triplet excited states

PK Samanta, D Kim, V Coropceanu… - Journal of the American …, 2017 - ACS Publications
The rates for up-conversion intersystem crossing (UISC) from the T1 state to the S1 state are
calculated for a series of organic emitters with an emphasis on thermally activated delayed …

Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials

V Bhat, CP Callaway, C Risko - Chemical Reviews, 2023 - ACS Publications
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …