Deprecated: $wgMWOAuthSharedUserIDs=false is deprecated, set $wgMWOAuthSharedUserIDs=true, $wgMWOAuthSharedUserSource='local' instead [Called from MediaWiki\HookContainer\HookContainer::run in /var/www/html/w/includes/HookContainer/HookContainer.php at line 135] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

Notice: Unexpected clearActionName after getActionName already called in /var/www/html/w/includes/Context/RequestContext.php on line 321
Code and Data for the Publication: "Solvation free energies of anions: from new reference data to predictive models" - MaRDI portal

Deprecated: Use of MediaWiki\Skin\SkinTemplate::injectLegacyMenusIntoPersonalTools was deprecated in Please make sure Skin option menus contains `user-menu` (and possibly `notifications`, `user-interface-preferences`, `user-page`) 1.46. [Called from MediaWiki\Skin\SkinTemplate::getPortletsTemplateData in /var/www/html/w/includes/Skin/SkinTemplate.php at line 691] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

Deprecated: Use of MediaWiki\Skin\BaseTemplate::getPersonalTools was deprecated in 1.46 Call $this->getSkin()->getPersonalToolsForMakeListItem instead (T422975). [Called from Skins\Chameleon\Components\NavbarHorizontal\PersonalTools::getHtml in /var/www/html/w/skins/chameleon/src/Components/NavbarHorizontal/PersonalTools.php at line 66] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

Deprecated: Use of QuickTemplate::(get/html/text/haveData) with parameter `personal_urls` was deprecated in MediaWiki Use content_navigation instead. [Called from MediaWiki\Skin\QuickTemplate::get in /var/www/html/w/includes/Skin/QuickTemplate.php at line 131] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

Code and Data for the Publication: "Solvation free energies of anions: from new reference data to predictive models"

From MaRDI portal
(Redirected from Dataset:6693476)



DOI10.5281/zenodo.14866860Zenodo14866860MaRDI QIDQ6693476

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 13 February 2025

Copyright license: No records found.



Description

This compilation includes8241 experimental pKavalues across 8 solvents,5536 computed gas-phase acidities, 6090 solvation energies of anions and6088 solvation energies of neutral compounds computed using COSMO-RS. All citations should refer to the manuscript: Nevolianis, T., Zheng, J.W., Mller, S., Baumann, M., Tshepelevitsh, S., Kaljurand, I., Leito, I., Smirnova, I., Green, W.H., Leonhard, K. Solvation free energies of anions: from new reference data to predictive models. Submitted in 2025. Until the publication is available, citations to the ChemRxiv preprint are also acceptable: Nevolianis, T., Zheng, J.W., Mller, S., Baumann, M., Tshepelevitsh, S., Kaljurand, I., Leito, I., Smirnova, I., Green, W.H., Leonhard, K. Solvation free energies of anions: from new reference data to predictive models. ChemRxiv. 2025; doi:10.26434/chemrxiv-2025-8bj2t-v2 Note: To load the models for solvation pKa using the Chemprop Python API, you will need to instantiate the MPNNs as MulticomponentMPNNs. From there, we advise following the documentation (https://chemprop.readthedocs.io/en/latest/predicting_regression_reaction.html).






This page was built for dataset: Code and Data for the Publication: "Solvation free energies of anions: from new reference data to predictive models"

Retrieved from "https://mardi.schubotz.org/w/index.php?title=Code_and_Data_for_the_Publication:_%22Solvation_free_energies_of_anions:_from_new_reference_data_to_predictive_models%22&oldid=44859331"
Powered by MediaWiki