ArticleAccounts of chemical research2025
Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations.
Article in Accounts of chemical research, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Understanding the photochemistry of a crystalline push-pull norbornadiene photoswitch.Chemical science · 2026Article
- Accounting for Electronic Coherences Induced by Broadband Pulses by Using Pulse-Independent Trajectories.Journal of chemical theory and computation · 2026Article
- An Excitation Strategy for the Initial Condition Generation for Surface Hopping Trajectories Using Electron-Only Dynamics Including Explicit Laser Pulses.Journal of chemical theory and computation · 2025Article
- Decoupling structural molecular dynamics from excited state lifetimes using few-femtosecond ultraviolet resonant dispersive waves.Nature communications · 2025Article
- Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions.Journal of chemical theory and computation · 2025Article
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
ConspectusPhotochemical reactions have always been the source of a great deal of mystery. While classified as a type of chemical reaction, no doubts are allowed that the general tenets of ground-state chemistry do not directly apply to photochemical reactions. For a typical chemical reaction, understanding the critical points of the ground-state potential (free) energy surface and embedding them in a thermodynamics framework is often enough to infer reaction yields or characteristic time scales. A general working principle is that the energy profile along the minimum energy paths provides the key information to characterize the reaction. These well-developed concepts, unfortunately, rarely stretch to processes involving the formation of a nonstationary state for a molecular system after light absorption.Upon photoexcitation, a molecule is likely to undergo internal conversion processes, that is, changes of electronic states mediated by couplings between nuclear and electronic motion, precisely what the celebrated Born-Oppenheimer approximation neglects. These coupled electron-nuclear processes, coined
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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.