ArticleJournal of chemical theory and computation2023
Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 21 citations in OpenAlex.
- Fully Atomistic Modeling in Computational Spectroscopy: Tryptophan in Aqueous Solution as a Test Case.The journal of physical chemistry. A · 2025Article
- Unveiling Vibrational Couplings in Model Peptides in Solution by a Theoretical Approach.Molecules (Basel, Switzerland) · 2025Article
- Electronic Structure and Vibrational Properties of Indenotetracene-Based Crystal.Journal of computational chemistry · 2025Article
- Influence of Fluorine Doping on Rutile TiONanomaterials (Basel, Switzerland) · 2025Article
- Effects of Nuclear Motion on the Photoinduced Interfacial Charge Transfer Dynamics at a NiO/P1 Photocathode.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Watching the Interplay between Photoinduced Ultrafast Charge Dynamics and Nuclear Vibrations.Journal of chemical theory and computation · 2023Article
- An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning.Molecules (Basel, Switzerland) · 2023Article
- Low-Temperature Observation of the Excited-State Decay of Ruthenium-(Mono-2,2':6',2″-Terpyridine) Ions with Innocent Ligands: DFT Modeling of anACS omega · 2023Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Photoinduced charge transfer (CT) excited states and their relaxation mechanisms can be highly interdependent on the environment effects and the consequent changes in the electronic density. Providing a molecular interpretation of the ultrafast (subpicosecond) interplay between initial photoexcited states in such dense electronic manifolds in condensed phase is crucial for improving and understanding such phenomena. Real-time time-dependent density functional theory is here the method of choice to observe the charge density, explicitly propagated in an ultrafast time domain, along with all time-dependent properties that can be easily extracted from it. A designed protocol of analysis for real-time electronic dynamics to be applied to time evolving electronic density related properties to characterize both in time and in space CT dynamics in complex systems is here introduced and validated, proposing easy to be read cross-correlation maps. As case studies to test such tools, we present the photoinduced charge-transfer electronic dynamics of 5-benzyluracil, a mimic of nucleic acid/protein interactions, and the metal-to-ligand charge-transfer electronic dynamics in water solution of [Ru(dcbpy)
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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.