Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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American Chemical Society
2025-01-01
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| Series: | ACS Omega |
| Online Access: | https://doi.org/10.1021/acsomega.4c10413 |
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| _version_ | 1832583672787632128 |
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| author | Miroslava Nedyalkova Diana Heredia Joaquín Barroso-Flores Marco Lattuada |
| author_facet | Miroslava Nedyalkova Diana Heredia Joaquín Barroso-Flores Marco Lattuada |
| author_sort | Miroslava Nedyalkova |
| collection | DOAJ |
| format | Article |
| id | doaj-art-b0a18f5b19de49508060062109369570 |
| institution | Kabale University |
| issn | 2470-1343 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | American Chemical Society |
| record_format | Article |
| series | ACS Omega |
| spelling | doaj-art-b0a18f5b19de495080600621093695702025-01-28T08:59:50ZengAmerican Chemical SocietyACS Omega2470-13432025-01-011033128314010.1021/acsomega.4c10413Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning ApproachesMiroslava Nedyalkova0Diana Heredia1Joaquín Barroso-Flores2Marco Lattuada3Swiss National Center for Competence in Research (NCCR) Bio-inspired Materials, University of Fribourg, Fribourg, SwitzerlandSchool of Chemical Sciences and Engineering, Yachay Tech University, Urcuquí, EcuadorCentro Conjunto de Investigación en Química Sustentable UAEM-UNAM, Toluca, Estado de México, MéxicoDepartment of Chemistry, University of Fribourg, Fribourg, Switzerlandhttps://doi.org/10.1021/acsomega.4c10413 |
| spellingShingle | Miroslava Nedyalkova Diana Heredia Joaquín Barroso-Flores Marco Lattuada Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches ACS Omega |
| title | Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches |
| title_full | Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches |
| title_fullStr | Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches |
| title_full_unstemmed | Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches |
| title_short | Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches |
| title_sort | comparative analysis of pka predictions for arsonic acids using density functional theory based and machine learning approaches |
| url | https://doi.org/10.1021/acsomega.4c10413 |
| work_keys_str_mv | AT miroslavanedyalkova comparativeanalysisofpkapredictionsforarsonicacidsusingdensityfunctionaltheorybasedandmachinelearningapproaches AT dianaheredia comparativeanalysisofpkapredictionsforarsonicacidsusingdensityfunctionaltheorybasedandmachinelearningapproaches AT joaquinbarrosoflores comparativeanalysisofpkapredictionsforarsonicacidsusingdensityfunctionaltheorybasedandmachinelearningapproaches AT marcolattuada comparativeanalysisofpkapredictionsforarsonicacidsusingdensityfunctionaltheorybasedandmachinelearningapproaches |