ArticleThe journal of physical chemistry letters2018
First-Principles Prediction of Wavelength-Dependent Product Quantum Yields.
Article in The journal of physical chemistry letters, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
10 citing papers in PubMed.
- First principles prediction of wavelength-dependent isomerization quantum yields of a second-generation molecular nanomotor.Physical chemistry chemical physics : PCCP · 2025Article
- Membrane Stabilization of Helical Previtamin D Conformers as Possible Enhancement of Vitamin D Photoproduction.The journal of physical chemistry. B · 2024Article
- TURBOMOLE: Today and Tomorrow.Journal of chemical theory and computation · 2023Review
- Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables.The journal of physical chemistry. A · 2023Article
- Ab Initio Simulation of the Ultrafast Circular Dichroism Spectrum of Provitamin D Ring-Opening.The journal of physical chemistry letters · 2023Article
- Ab initio simulation of the ultrafast circular dichroism spectrum of provitamin D ring-opening.ArXiv · 2023Article
- On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds.The journal of physical chemistry letters · 2020Article
- TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.The Journal of chemical physics · 2020Article
- Azologization and repurposing of a hetero-stilbene-based kinase inhibitor: towards the design of photoswitchable sirtuin inhibitors.Beilstein journal of organic chemistry · 2019Article
- Tuning the photoreactivity of Z-hexatriene photoswitches by substituents - a non-adiabatic molecular dynamics study.Physical chemistry chemical physics : PCCP · 2018Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
Abstract
We present a method to predict wavelength-dependent product quantum yields (PQYs) for photochemical reactions and applied it to Z/E-isomerization and several ring-closing reactions of Z-2,5-dimethyl-1,3,5-hexatriene and truncated previtamin D. Using branching ratios from surface hopping molecular dynamics, individual trajectories are correlated with the absorption spectra of their initial structures. The wavelength-dependent PQYs are computed by dividing the average spectrum of the initial structures of the product-forming trajectories by the average spectrum of all initial structures. Accurate absorption spectra are calculated using the correlated ADC(2) method with an implicit solvent. Calculations reproduce the experimentally found trend of increasing six-ring formation and decreasing Z/E-isomerization on the red side of the spectrum. Over all seven reactions studied, the mean absolute error (MAE) between experimental and calculated PQYs (MAE) amounts to 8.1%, and the largest MAE is 18.6%. For four reactions, predicted values agree quantitatively with experiments within 5.6%.
Identifiers
What OpenQuestion holds
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.