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ispg-group / aiidalab-ispg

ATMOSPEC: ab initio UV/vis spectroscopy for everyone
MIT License
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Interesting papers #57

Open danielhollas opened 1 year ago

danielhollas commented 1 year ago

eChem: A notebook exploration of quantum chemistry AutoSolvate VeloxChem Free and open source software for computational chemistry education

danielhollas commented 1 year ago

Deep Learning Optical Spectroscopy Based on Experimental Database: Potential Applications to Molecular Design

UV AdVISor

http://deep4chem.korea.ac.kr/predict

danielhollas commented 1 year ago

Woodward's rules

Structure and the Absorption Spectra of α,β-Unsaturated Ketones

https://web.archive.org/web/20080410003845/http://www.chemistry.ccsu.edu/glagovich/teaching/316/uvvis/conjugated.html

danielhollas commented 1 year ago

ML+DFT approach from Pfizer

https://chemrxiv.org/engage/chemrxiv/article-details/639b6f62518c16ac1c2cf920#.Y5w-v5DlzUA.twitter

danielhollas commented 1 year ago

GDB-9-Ex and ORNL_AISD-Ex: Two open-source datasets for quantum chemical UV-vis electronic excitation spectra of organic molecules

https://doi.org/10.26434/chemrxiv-2023-dkjt6-v2

danielhollas commented 1 year ago

Echem notebooks

https://pubs.acs.org/doi/10.1021/acs.jchemed.2c01103

danielhollas commented 1 year ago

Photodissociation and photoionization of molecules of astronomical interest. Updates to the Leiden photodissociation & photoionization cross section database

danielhollas commented 2 months ago

tesliper - spectroscopy of organic molecules from Gaussian output files. https://twitter.com/mmwieclaw/status/1498652945394683911/photo/1

danielhollas commented 2 months ago

Getting the basics right https://pubs.acs.org/doi/10.1021/jz401508t

danielhollas commented 1 month ago

Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM