ArticleJournal of chemical theory and computation2022
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 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
19 citing papers in PubMed.
- Intermolecular packing effects on the two-photon absorption of the HFrontiers in chemistry · 2026Article
- Two-Photon Absorption Properties and Structure-Property Relationships of Natural 9,10-Anthraquinones: A Curated RI-CC2 Dataset.International journal of molecular sciences · 2025Article
- Photoreactivity of Norrish Type Photoinitiators for 3D Laser Printing via First Principles Calculations.Macromolecular rapid communications · 2025Article
- Structure of Organoboron Dyes and Multiphoton Absorption: Insights from Theory.The journal of physical chemistry letters · 2025Article
- The π-π architectures reveal a hidden quantum code linking aromaticity to light interaction.Scientific reports · 2025Article
- Performance of Density Functional Approximations in Calculations of Electronic Two-Photon Transition Strengths of Fluorescent Dyes.The journal of physical chemistry. A · 2025Article
- Excited-State Dynamics and Electron-Withdrawing Group Effects in Two-Photon Switchable Donor-Acceptor Stenhouse Adducts.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects.Journal of chemical theory and computation · 2025Article
- Tuning Two-Photon Absorption in Rhodopsin Chromophore via Backbone Modification: The Story Told by CC2 and TD-DFT.Journal of chemical theory and computation · 2024Article
- Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?Journal of chemical theory and computation · 2024Article
- More than double the fun with two-photon excitation microscopy.Communications biology · 2024Review
- Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation.The journal of physical chemistry letters · 2024Article
- Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation.Molecules (Basel, Switzerland) · 2023Article
- Impact of the Protein Environment on Two-Photon Absorption Cross-Sections of the GFP Chromophore Anion Resolved at the XMCQDPT2 Level of Theory.International journal of molecular sciences · 2023Article
- Two-photon isomerization properties of donor-acceptor Stenhouse adducts.Chemical science · 2023Article
- Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening.Journal of chemical theory and computation · 2023Article
- Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?Journal of chemical theory and computation · 2023Article
- Interpretable Machine Learning of Two-Photon Absorption.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2023Article
- Linear and Nonlinear Optical Properties of Azobenzene Derivatives Modified with an (Amino)naphthalene Moiety.The journal of physical chemistry. B · 2022Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present a benchmark study of density functional approximation (DFA) performances in predicting the two-photon-absorption strengths in π-conjugated molecules containing electron-donating/-accepting moieties. A set of 48 organic molecules is chosen for this purpose, for which the two-photon-absorption (2PA) parameters are evaluated using different DFAs, including BLYP, PBE, B3LYP, PBE0, CAM-B3LYP, LC-BLYP, and optimally tuned LC-BLYP. Minnesota functionals and ωB97X-D are also used, applying the two-state approximation, for a subset of molecules. The efficient resolution-of-identity implementation of the coupled-cluster CC2 model (RI-CC2) is used as a reference for the assessment of the DFAs. Two-state models within the framework of both DFAs and RI-CC2 are used to gain a deeper insight into the performance of different DFAs. Our results give a clear picture of the performance of the density functionals in describing the two-photon activity in dipolar π-conjugated systems. The results show that global hybrids are best suited to reproduce the absolute values of 2PA strengths of donor-acceptor molecules. The range-separated functionals CAM-B3LYP and optimally tuned LC-BLYP, however, show the highest linear correlations with the reference RI-CC2 results. Hence, we recommend the latter DFAs for structure-property studies across large series of dipolar compounds.
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.