Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models-Reference-Cited by-同舟云学术

Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models

Published:2021-07-03 Issue:8 Volume:140 Page:
ISSN:1432-881X
Container-title:Theoretical Chemistry Accounts
language:en
Short-container-title:Theor Chem Acc

Author:

Oğuz Ismail Can,Vassetti Dario,Labat Frédéric^ORCID

Funder

Institut National de Chimie

Très Grand Centre de Calcul

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry

Link

https://link.springer.com/content/pdf/10.1007/s00214-021-02799-w.pdf

Reference92 articles.

1. Tomasi J (2004) Thirty years of continuum solvation chemistry: a review, and prospects for the near future. Theoretical chemistry accounts. Springer, New York, pp 184–203

2. Tomasi J, Mennucci B (2002) Self-consistent reaction field methods. Encyclopedia of computational chemistry. Hoboken, Wiley

3. Herbert JM (2021) Dielectric continuum methods for quantum chemistry. Wiley Interdisc Rev Comput Mol Sci 11:e1519

4. Tomasi J, Mennucci B, Cammi R (2005) Quantum mechanical continuum solvation models. Chem Rev 105:2999–3093

5. Fattebert JL, Gygi F (2003) First-principles molecular dynamics simulations in a continuum solvent. Int J Quantum Chem 93:139–147. https://doi.org/10.1002/qua.10548

Cited by 16 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. Density Functional Theory Study of the Relationship between N-Dopants and Vacancy Defects on Graphene Quantum Dots for Oxygen Reduction Electrocatalysis;ACS Applied Nano Materials;2024-09-05

2. Addressing the Activity and Selectivity Challenges for CO₂ Reduction via Transition‐Metal‐Free Homo‐ and Hetero‐Biatomic Catalysts Embedded in Two‐Dimensional Networks;ChemCatChem;2024-05-10

3. Entropy Effects on Reactive Processes at Metal-Solvent Interfaces;The Journal of Physical Chemistry C;2024-05-07

4. TDDFT study on a fluorescent probe for distinguishing analogous thiols based on smiles rearrangement;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2024-01

5. Binding of uranyl cations to a Zr-based metal-organic framework by density functional theory;Computational Materials Science;2023-10