ArticleJournal of computational chemistry2017
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.
Article in Journal of computational chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Storage Stability of Atheroglitatide, an Echogenic Liposomal Formulation of Pioglitazone Targeted to Advanced Atheroma with a Fibrin-Binding Peptide.Pharmaceutics · 2023Article
- An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning.Molecules (Basel, Switzerland) · 2023Article
- Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory.The journal of physical chemistry. A · 2022Article
- Directing the Morphology, Packing, and Properties of Chiral Metal-Organic Frameworks by Cation Exchange.Angewandte Chemie (International ed. in English) · 2022Article
- Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution.ACS omega · 2022Article
- How Hydrogen Bonding Amplifies Isomeric Differences in Pyridones toward Strong Changes in Acidity and Tautomerism.The journal of physical chemistry. B · 2021Article
- Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study.Chemphyschem : a European journal of chemical physics and physical chemistry · 2020Article
- Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails.Journal of chemical theory and computation · 2020Article
- Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.Journal of computational chemistry · 2017Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
The electronic absorption spectra of pyridine and nicotine in aqueous solution have been computed using a multistep approach. The computational protocol consists in studying the solute solvation with accurate molecular dynamics simulations, characterizing the hydrogen bond interactions, and calculating electronic transitions for a series of configurations extracted from the molecular dynamics trajectories with a polarizable QM/MM scheme based on the fluctuating charge model. Molecular dynamics simulations and electronic transition calculations have been performed on both pyridine and nicotine. Furthermore, the contributions of solute vibrational effect on electronic absorption spectra have been taken into account in the so called vertical gradient approximation. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.