A quick solvation energy estimator based on electronegativity equalization
Author:
Affiliation:
1. Institut de Química Computacional i Catàlisi and Departament de Química Universitat de Girona, Carrer Maria Aurèlia Capmany 69 Girona Spain
Funder
Ministerio de Ciencia, Innovación y Universidades
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26894
Reference54 articles.
1. Quantum Mechanical Continuum Solvation Models
2. A review of methods for the calculation of solution free energies and the modelling of systems in solution
3. A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
4. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
5. Polarizable dielectric model of solvation with inclusion of charge penetration effects
Cited by 3 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. Predicting Solvation Free Energies Using Electronegativity-Equalization Atomic Charges and a Dense Neural Network: A Generalized-Born Approach;Journal of Chemical Theory and Computation;2023-11-14
2. Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges;Journal of Chemical Information and Modeling;2023-09-29
3. Noniterative solvation energy method based on atomic charges;Chemical Reactivity;2023
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