Search

5 results in Keywords: absorption spectra

Theoretical and Computational Chemistry

Multi-fidelity prediction of molecular optical peaks with deep learning

Kevin Greenman, William Green, Rafael Gómez-Bombarelli

Version 1 posted 15 October 2021

472

Downloads

Materials Chemistry

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

203

Downloads

Theoretical and Computational Chemistry

Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2

Bella Grigorenko, Tatiana Domratcheva, Igor Polyakov, Alexander Nemukhin

Version 1 posted 27 July 2021

209

Downloads

Theoretical and Computational Chemistry

Explicit solvation modeling in the accurate TD-DFT prediction of absorption spectra for natural nucleobases and fluorescent nucleobase analogues

Harrison R. Pearce, Byron W. Purse, Andrew L. Cooksy

Version 2 posted 30 April 2024

39

Downloads

Theoretical and Computational Chemistry

The Photoswitch Dataset: A Molecular Machine Learning Benchmark for the Advancement of Synthetic Chemistry

Aditya Raymond Thawani, Ryan-Rhys Griffiths, Arian Jamasb, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander Aldrick, Alpha Lee

Version 1 posted 06 July 2020

1,359

Downloads

3

Citations