pK-Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous pKa Values of Weak and Strong Acids
Author:
Affiliation:
1. Department of Chemistry, Indian Institute of Science Education and Research (IISER), Tirupati, Andhra Pradesh 517507, India
2. Centre for Atomic, Molecular, and Optical Sciences and Technology (CAMOST), Tirupati, Andhra Pradesh 517507, India
Funder
Science and Engineering Research Board
IISER Tirupati
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c06298
Reference88 articles.
1. Experimental pKaDetermination for Perfluorooctanoic Acid (PFOA) and the Potential Impact of pKaConcentration Dependence on Laboratory-Measured Partitioning Phenomena and Environmental Modeling
2. Development of Methods for the Determination of pKa Values
Cited by 11 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Determination of the Hammett Acidity of HF/Base Reagents;Journal of the American Chemical Society;2024-04-16
2. Inconsistency between molecular structure and energy affecting the dipolar strength between electronic states: a probe into unique inter functional correlations among CAM-B3LYP, LC-$$\omega$$HPBE, $$\omega$$-B97XD functionals;Journal of Chemical Sciences;2024-03-25
3. Exploring polymorphism, stoichiometric diversity and simultaneous existence of salt and cocrystal during cocrystallization using mechanochemistry;RSC Mechanochemistry;2024
4. Accurate Computation of Aqueous pKas of Biologically Relevant Organic Acids: Overcoming the Challenges Posed by Multiple Conformers, Tautomeric Equilibria, and Disparate Functional Groups with the Fully Black-Box pK-Yay Method;The Journal of Physical Chemistry A;2023-10-20
5. Electrochemical reduction of 5-benzylidene thiazolidine-2,4-diones: a greener approach to the preparation of glitazone APIs;Chemical Communications;2023
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3