ArticleJournal of chemical theory and computation2021
Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Multilevel DFT Response Theory.Journal of chemical theory and computation · 2026Article
- DMRG/FQ: A Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges.Journal of chemical theory and computation · 2026Article
- Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model.Journal of chemical theory and computation · 2026Article
- The UV-Visible Absorption Spectra of Coumarin and Nile Red in Aqueous Solution: A Polarizable QM/MM Study.Molecules (Basel, Switzerland) · 2025Article
- On the Energy Contributions Driving Pyridine Adsorption on Silver and Gold Nanoparticles.Nanomaterials (Basel, Switzerland) · 2025Article
- Workflow for Harmonic IR and Raman Spectra of Embedded Systems: The PE-QM Approach.The journal of physical chemistry. A · 2025Article
- Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles.ACS physical chemistry Au · 2024Article
- Modeling UV/Vis Absorption Spectra of Food Colorants in Solution: Anthocyanins and Curcumin as Case Studies.Molecules (Basel, Switzerland) · 2024Article
- Absorption spectra of p-nitroaniline derivatives: charge transfer effects and the role of substituents.Journal of molecular modeling · 2024Article
- Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems.Journal of chemical theory and computation · 2024Article
- Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems.Journal of chemical theory and computation · 2023Article
- Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution.ACS physical chemistry Au · 2023Review
- Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach.Journal of chemical theory and computation · 2022Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Despite the potentialities of the quantum mechanics (QM)/fluctuating charge (FQ) approach to model the spectral properties of solvated systems, its extensive use has been hampered by the lack of reliable parametrizations of solvents other than water. In this paper, we substantially extend the applicability of QM/FQ to solvating environments of different polarities and hydrogen-bonding capabilities. The reliability and robustness of the approach are demonstrated by challenging the model to simulate solvatochromic shifts of four organic chromophores, which display large shifts when dissolved in apolar, aprotic or polar, protic solvents.
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