Search

5 results in Keywords: Singlet-Triplet Gap

Theoretical and Computational Chemistry

∆DFT predicts inverted singlet-triplet gaps with chemical accuracy at a fraction of the cost of wavefunction-based approaches

Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes

Version 1 posted 03 June 2024

700

Downloads

1

Citations

Physical Chemistry

Extracting Design Principles for Efficient Thermally Activated Delayed Fluorescence (TADF) from a Simple Four-State Model

Piotr de Silva, Changhae Andrew Kim, Tianyu Zhu, Troy Van Voorhis

Version 1 posted 18 March 2019

707

Downloads

Theoretical and Computational Chemistry

On the Inverted Singlet-Triplet Gaps and Their Relevance to Organic Light-Emitting Diodes

Version 2 posted 09 August 2019

993

Downloads

Theoretical and Computational Chemistry

Questioning the orbital picture of magnetic spin coupling: a real space alternative

Ángel Martín Pendás, Evelio Francisco

Version 1 posted 28 July 2021

392

Downloads

Theoretical and Computational Chemistry

A Fragment Based Approach Towards Curating, Comparing and Developing Machine Learning Models Applied in Photo-chemistry

Raúl Pérez-Soto, Mihai Popescu, Sabari Kumar, Leticia Adao Gomes, Changyeob Lee, Elijah Shore, Steven Lopez, Robert Paton, Seonah Kim

Version 1 posted 30 April 2025

30

Downloads