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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Charge Recombination Dynamics in Sensitized SnO 2 /TiO 2 Core/Shell Photoanodes

Studies have been conducted to examine the mechanisms of charge recombination in dye-sensitized SnO 2 /TiO 2 core/shell films. Nanostructured SnO 2 /TiO 2 core/shell films varying in TiO 2 shell thicknesses were prepared via atomic layer deposition and sensitized with a phosphonate-derivatized ruthenium chromophore [Ru(bpy) 2 (4,4$'$-(PO 3 H 2 ) 2 bpy)] 2+ . Transient absorption spectroscopy was used to study the interfacial charge recombination dynamics for these core/shell materials. Charge recombination for sensitized, as-deposited SnO 2 /TiO 2 core/shell systems is dominated by a tunneling mechanism for shell thicknesses between 0 and 3.2 nm, with $β$ = 0.25 Å–1. For shell thicknesses greater than 3.2 nm, recombination primarily proceeds directly via electrons localized in the relatively thick TiO 2 shell. Annealing the SnO 2 /TiO 2 core/shell structure at 450°C affects the recombination dynamics substantially; charge recombination dynamics for the annealed films do not show a dependence on shell thickness and are comparable to ZrO 2 /TiO 2 control samples, suggesting the annealing process perturbs the core/shell interface. This analysis of charge recombination dynamics indicates that there is an optimum shell thickness to maximize charge separation lifetimes in dye-sensitized core/shell photoanodes and that the nature of the core/shell interface influences the efficacy of these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Seniority-based coupled cluster theory

Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling of such calculations remains combinatorial with system size. Pair coupled cluster doubles (pCCD) is very successful in reproducing DOCI energetically, but can do so with low polynomial scaling (N{sup 3}, disregarding the two-electron integral transformation from atomic to molecular orbitals). We show here several examples illustrating the success of pCCD in reproducing both the DOCI energy and wave function and show how this success frequently comes about. What DOCI and pCCD lack are an effective treatment of dynamic correlations, which we here add by including higher-seniority cluster amplitudes which are excluded from pCCD. This frozen pair coupled cluster approach is comparable in cost to traditional closed-shell coupled cluster methods with results that are competitive for weakly correlated systems and often superior for the description of strongly correlated systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Production of Radioactive 22 Na in Core-collapse Supernovae: The Ne-E(L) Component in Presolar Grains and Its Possible Consequences on Supernova Observations

Presolar graphite grains carry the isotopic signatures of their parent stars. A significant fraction of presolar graphites show isotopic abundance anomalies relative to solar for elements such as O, Si, Mg, and Ca, which are compatible with nucleosynthesis in core-collapse supernovae (CCSNe). Therefore, they must have condensed from CCSN ejecta before the formation of the Sun. Their most puzzling abundance signature is the 22 Ne-enriched component Ne-E(L), interpreted as the effect of the radioactive decay of 22 Na (T 1/2 = 2.6 yr). Previous works have shown that if H is ingested into the He shell and not fully destroyed before the explosion, the CCSN shock in the He-shell material produces large amounts of 22 Na. Here we focus on such CCSN models, showing a radioactive 26 Al production compatible with grain measurements, and analyze the conditions of 22Na nucleosynthesis. In these models, 22 Na is mostly made in the He shell, with a total ejected mass varying between 2.6 × 10 −3 M ⊙ and 1.9 × 10 −6 M ⊙ . We show that such 22 Na may already impact the CCSN light curve 500 days after the explosion, and at later stages it can be the main source powering the CCSN light curve for up to a few years before 44 Ti decay becomes dominant. Based on the CCSN yields above, the 1274.53 keV γ-ray flux due to 22 Na decay could be observable for years after the first CCSN light is detected, depending on the distance. This makes CCSNe possible sites to detect a 22 Na γ-ray signature consistently with the Ne-E(L) component found in presolar graphites. Finally, we discuss the potential contribution from 22 Na decay to the Galactic positron annihilation rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Photo-induced water oxidation at the aqueous GaN (101¯0) interface: Deprotonation kinetics of the first proton-coupled electron-transfer step

Photoeclectrochemical water splitting plays a key role in a promising path to the carbon-neutral generation of solar fuels. Wurzite GaN and its alloys ( e.g. , GaN/ZnO and InGaN) are demonstrated photocatalysts for water oxidation, and they can drive the overall water splitting reaction when coupled with co-catalysts for proton reduction. In the present work, we investigate the water oxidation mechanism on the prototypical GaN (101¯0) surface using a combined ab initio molecular dynamics and molecular cluster model approach taking into account the role of water dissociation and hydrogen bonding within the first solvation shell of the hydroxylated surface. The investigation of free-energy changes for the four proton-coupled electron-transfer (PCET) steps of the water oxidation mechanism shows that the first PCET step for the conversion of –Ga-OH to –Ga-O˙⁻ requires the highest energy input. We further examine the sequential PCETs, with the proton transfer (PT) following the electron transfer (ET), and find that photo-generated holes localize on surface –NH sites is thermodynamically more favorable than –OH sites. However, proton transfer from –OH sites with subsequent localization of holes on oxygen atoms is kinetically favored owing to hydrogen bonding interactions at the GaN (101¯0)–water interface. We find that the deprotonation of surface –OH sites is the limiting factor for the generation of reactive oxyl radical ion intermediates and consequently for water oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Role of Superlattice Phonons in Charge Localization Across Quantum Dot Arrays

Understanding charge transport in semiconductor quantum dot (QD) assemblies is important for developing the next generation of solar cells and light-harvesting devices based on QD technology. One of the key factors that governs the transport in such systems is related to the hybridization between the QDs. Recent experiments have successfully synthesized QD molecules, arrays, and assemblies by directly fusing the QDs, with enhanced hybridization leading to high carrier mobilities and coherent band-like electronic transport. Here, in this work, we theoretically investigate the electron transfer dynamics across a finite CdSe-CdS core-shell QD array, considering up to seven interconnected QDs in one dimension. We find that, even in the absence of structural and size disorder, electron transfer can become localized by the emergent low-frequency superlattice vibrational modes when the connecting neck between QDs is narrow. On the other hand, we also identify a regime where the same vibrational modes facilitate coherent electron transport when the connecting necks are wide. Overall, we elucidate the crucial effects of electronic and superlattice symmetries and their couplings when designing high-mobility devices based on QD superlattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Sample-Averaged Biexciton Quantum Yield Measured by Solution-Phase Photon Correlation

The brightness of nanoscale optical materials such as semiconductor nanocrystals is currently limited in high excitation flux applications by inefficient multiexciton fluorescence. We have devised a solution-phase photon correlation measurement that can conveniently and reliably measure the average biexciton-to-exciton quantum yield ratio of an entire sample without user selection bias. This technique can be used to investigate the multiexciton recombination dynamics of a broad scope of synthetically underdeveloped materials, including those with low exciton quantum yields and poor fluorescence stability. Here in this study, we have applied this method to measure weak biexciton fluorescence in samples of visible-emitting InP/ZnS and InAs/ZnS core/shell nanocrystals, and to demonstrate that a rapid CdS shell growth procedure can markedly increase the biexciton fluorescence of CdSe nanocrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Constraining the particle-scale diversity of black carbon light absorption using a unified framework

Abstract. Atmospheric black carbon (BC), the strongest absorber of visible solar radiation in the atmosphere, manifests across a wide spectrum of morphologies and compositional heterogeneity. Phenomenologically, the distribution of BC among diverse particles of varied composition gives rise to enhancement of its light absorption capabilities by over twofold in comparison to that of nascent or unmixed homogeneous BC. This situation has challenged the modeling community to consider the full complexity and diversity of BC on a per-particle basis for accurate estimation of its light absorption. The conventionally adopted core–shell approximation, although computationally inexpensive, is inadequate not only in estimating but also capturing absorption trends for ambient BC. Here we develop a unified framework that encompasses the complex diversity in BC morphology and composition using a single metric, the phase shift parameter (ρBC), which quantifies how much phase shift the incoming light waves encounter across a particle compared to that in its absence. We systematically investigate variations in ρBC across the multi-space distribution of BC morphology, mixing state, mass, and composition as reported by field and laboratory observations. We find that ρBC>1 leads to decreased absorption by BC, which explains the weaker absorption enhancements observed in certain regional BC compared to laboratory results of similar mixing state. We formulate universal scaling laws centered on ρBC and provide physics-based insights regarding core–shell approximation overestimating BC light absorption. We conclude by packaging our framework in an open-source Python application to facilitate community-level use in future BC-related research. The package has two main functionalities. The first functionality is for forward problems, wherein experimentally measured BC mixing state and assumed BC morphology are input, and the aerosol absorption properties are output. The second functionality is for inverse problems, wherein experimentally measured BC mixing state and absorption are input, and the morphology of BC is returned. Further, if absorption is measured at multiple wavelengths, the package facilitates the estimation of the imaginary refractive index of coating materials by combining the forward and inverse procedures. Our framework thus provides a computationally inexpensive source for calculation of absorption by BC and can be used to constrain light absorption throughout the atmospheric lifetime of BC.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

β-Delayed One and Two Neutron Emission Probabilities Southeast of 132 Sn and the Odd-Even Systematics in r-Process Nuclide Abundances

Here, the β-delayed one- and two-neutron emission probabilities (P 1n and P 2n ) of 20 neutron-rich nuclei with N≥82 have been measured at the RIBF facility of the RIKEN Nishina Center. P 1n of 130,131 Ag, 133,134 Cd, 135,136 In, and 138,139 Sn were determined for the first time, and stringent upper limits were placed on P2n for nearly all cases. β-delayed two-neutron emission (β2n) was unambiguously identified in 133 Cd and 135,136 In, and their P 2n were measured. Weak β2n was also detected from 137,138 Sn. Our results highlight the effect of the N=82 and Z=50 shell closures on β-delayed neutron emission probability and provide stringent benchmarks for newly developed macroscopic-microscopic and self-consistent global models with the inclusion of a statistical treatment of neutron and γ emission. The impact of our measurements on r-process nucleosynthesis was studied in a neutron star merger scenario. Our P 1n and P 2n have a direct impact on the odd-even staggering of the final abundance, improving the agreement between calculated and observed Solar System abundances. The odd isotope fraction of Ba in r-process-enhanced (r-II) stars is also better reproduced using our new data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

The s process in massive stars, a benchmark for neutron capture reaction rates

A clear definition of the contribution from the slow neutron-capture process (s process) to the solar abundances between Fe and the Sr-Zr region is a crucial challenge for nuclear astrophysics. Robust s-process predictions are necessary to disentangle the contribution from other stellar processes producing elements in the same mass region. Nuclear uncertainties are affecting s-process calculations, but most of the needed nuclear input are accessible to present nuclear experiments or they will be in the near future. Neutron-capture rates have a great impact on the s process in massive stars, which is a fundamental source for the solar abundances of the lighter s-process elements heavier than Fe (weak s-process component). In this work we present a new nuclear sensitivity study to explore the impact on the s process in massive stars of 86 neutron-capture rates, including all the reactions between C and Si and between Fe and Zr. We derive the impact of the rates at the end of the He-burning core and at the end of the C-burning shell, where the 22 Ne(α,n) 25 Mg reaction is is the main neutron source. We confirm the relevance of the light isotopes capturing neutrons in competition with the Fe seeds as a crucial feature of the s process in massive stars. For heavy isotopes we study the propagation of the neutron-capture uncertainties, finding a clear difference of the impact of Fe and Co isotope rates with respect to the rates of heavier stable isotopes. The local uncertainty propagation due to the neutron-capture rates at the s-process branching points is also considered, discussing the example of 85 Kr. The complete results of our study for all the 86 neutron-capture rates are available online. Finally, we present the impact on the weak s process of the neutron-capture rates included in the new ASTRAL library (v0.2).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

PreMevE Update: Forecasting Ultra-Relativistic Electrons Inside Earth's Outer Radiation Belt

Energetic electrons inside Earth's Van Allen belts pose a major radiation threat to spaceborne electronics that often play vital roles in modern society. Ultra-relativistic electrons with energies greater than or equal to two megaelectron-volt (MeV) are of particular interest, and thus forecasting these ≥2 MeV electrons has a significant meaning to all space sectors. Here, we update the latest development of the predictive model for MeV electrons in the outer radiation belt. The new version, called PREdictive MEV Electron (PreMevE)-2E, forecasts ultra-relativistic electron flux distributions across the outer belt, with no need for in situ measurements of the trapped MeV electron population except at the geosynchronous orbit (GEO). Model inputs include precipitating electrons observed in low-Earthorbits by NOAA satellites, upstream solar wind speeds and densities from solar wind monitors, as well as ultra-relativistic electrons measured by one Los Alamos GEO satellite. We evaluated 32 supervised machine learning models that fall into four different classes of linear and neural network architectures, and successfully tested ensemble forecasting by using groups of top-performing models. All models are individually trained, validated, and tested by in situ electron data from NASA's Van Allen Probes mission. It is shown that the final ensemble model outperforms individual models at most L-shells, and this PreMevE-2E model can provide 25-h (~1-day) and 50-h (~2-day) forecasts with high mean performance efficiency and correlation values. Our results also suggest that this new model is dominated by nonlinear components at L-shells <~4 for ultra-relativistic electrons, different from the dominance of linear components for 1 MeV electrons as previously discovered.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

CONFINED POPULATION III ENRICHMENT AND THE PROSPECTS FOR PROMPT SECOND-GENERATION STAR FORMATION

It is widely recognized that nucleosynthetic output of the first Population III supernovae was a catalyst defining the character of subsequent stellar generations. Most of the work on the earliest enrichment was carried out assuming that the first stars were extremely massive and that the associated supernovae were unusually energetic, enough to completely unbind the baryons in the host cosmic minihalo and disperse the synthesized metals into the intergalactic medium. Recent work, however, suggests that the first stars may in fact have been somewhat less massive, with a characteristic mass scale of a few tens of solar masses. We present a cosmological simulation following the transport of the metals synthesized in a Population III supernova assuming that it had an energy of 10{sup 51} erg, compatible with standard Type II supernovae. A young supernova remnant is inserted in the first star's relic H II region in the free expansion phase and is followed for 40 Myr employing adaptive mesh refinement and Lagrangian tracer particle techniques. The supernova remnant remains partially trapped within the minihalo, and the thin snowplow shell develops pronounced instability and fingering. Roughly half of the ejecta turn around and fall back toward the center of the halo, with 1% of the ejecta reaching the center in {approx}30 kyr and 10% in {approx}10 Myr. The average metallicity of the combined returning ejecta and the pristine filaments feeding into the halo center from the cosmic web is {approx}0.001-0.01 Z{sub Sun }, but the two remain unmixed until accreting onto the central hydrostatic core that is unresolved at the end of the simulation. We conclude that if Population III stars had less extreme masses, they promptly enriched the host minihalos with metals and triggered Population II star formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Suzaku observations of the type 2 QSO in the central galaxy of the Phoenix cluster

We report the Suzaku/XIS and HXD and Chandra/ACIS-I results on the X-ray spectra of the Phoenix cluster at the redshift z = 0.596. The spectrum of the intracluster medium (ICM) is well reproduced with the emissions from low-temperature (∼3.0 keV and ∼0.76 solar) and high-temperature (∼11 keV and ∼0.33 solar) plasmas; the former is localized at the cluster core, while the latter distributes over the cluster. In addition to these ICM emissions, a strongly absorbed power-law component is found, which is due to an active galactic nucleus (AGN) in the cluster center. The absorption column density and unobscured luminosity of the AGN are ∼3.2 × 10{sup 23} cm{sup –2} and ∼4.7 × 10{sup 45} erg s{sup –1} (2-10 keV), respectively. Furthermore, a neutral iron (Fe I) K-shell line is discovered for the first time with the equivalent width (EW) of ∼150 eV at the rest frame. The column density and the EW of the Fe I line are exceptionally large for such a high-luminosity AGN, and hence the AGN is classified as a type 2 quasi-stellar object (QSO). We speculate that a significant fraction of the ICM cooled gas would be consumed to maintain the torus and to activate the type 2 QSO. The Phoenix cluster has a massive starburst in the central galaxy, indicating that suppression in the cooling flow is less effective. This may be because the onset of the latest AGN feedback has occurred recently and has not yet been effective. Alternatively, the AGN feedback is predominantly in radiative mode, not in kinetic mode, and the torus may work as a shield to reduce its effect.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A SUPER-EDDINGTON WIND SCENARIO FOR THE PROGENITORS OF TYPE Ia SUPERNOVAE

The accretion of hydrogen-rich material on to carbon-oxygen white dwarfs (CO WDs) is crucial for understanding Type Ia supernova (SN Ia) from the single-degenerate model, but this process has not been well understood due to the numerical difficulties in treating H and He flashes during the accretion. For CO WD masses from 0.5 to 1.378 M {sub ☉} and accretion rates in the range from 10{sup –8} to 10{sup –5} M {sub ☉} yr{sup –1}, we simulated the accretion of solar-composition material on to CO WDs using the state-of-the-art stellar evolution code of MESA. For comparison with steady-state models, we first ignored the contribution from nuclear burning to the luminosity when determining the Eddington accretion rate, and found that the properties of H burning in our accreting CO WD models are similar to those from the steady-state models, except that the critical accretion rates at which the WDs turn into red giants or H-shell flashes occur on their surfaces are slightly higher than those from the steady-state models. However, the super-Eddington wind is triggered at much lower accretion rates than previously thought, when the contribution of nuclear burning to the total luminosity is included. This super-Eddington wind naturally prevents the CO WDs with high accretion rates from becoming red giants, thus presenting an alternative to the optically thick wind proposed by Hachisu et al. Furthermore, the super-Eddington wind works in low-metallicity environments, which may explain SNe Ia observed at high redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Recombining Plasma and Gamma-Ray Emission in the Mixed-morphology Supernova Remnant 3C 400.2

3C 400.2 belongs to the mixed-morphology supernova remnant class, showing center-filled X-ray and shell-like radio morphology. We present a study of 3C 400.2 with archival Suzaku and Fermi -LAT observations. We find recombining plasma (RP) in the Suzaku spectra of north–east and south–east regions. The spectra of these regions are well described by two-component thermal plasma models: the hard component is in RP, while the soft component is in collisional ionization equilibrium (CIE) conditions. The RP has enhanced abundances, indicating that the X-ray emission has an ejecta origin, while the CIE has solar abundances associated with the interstellar material. The X-ray spectra of north–west and south–west regions are best fitted by a two-component thermal plasma model: an ionizing and a CIE plasma. We have detected GeV gamma-ray emission from 3C 400.2 at the level of ∼5 σ , assuming a point-like source model with a power-law (PL) type spectrum. We have also detected a new GeV source at the level of ∼13 σ, assuming a Gaussian extension model with a PL-type spectrum in the neighborhood of the supernova remnant. We report the analysis results of 3C 400.2 and the new extended gamma-ray source, and discuss the nature of gamma-ray emission of 3C 400.2 in the context of existing NANTEN CO data, Dominion Radio Astrophysical Observatory H i data, and the Suzaku X-ray analysis results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

POLARIZATION MEASUREMENTS OF HOT DUST STARS AND THE LOCAL INTERSTELLAR MEDIUM

Debris discs are typically revealed through the presence of excess emission at infrared wavelengths. Most discs exhibit excess at mid- and far-infrared wavelengths, analogous to the solar system’s Asteroid and Edgeworth-Kuiper belts. Recently, stars with strong (∼1%) excess at near-infrared wavelengths were identified through interferometric measurements. Using the HIgh Precision Polarimetric Instrument, we examined a sub-sample of these hot dust stars (and appropriate controls) at parts-per-million sensitivity in SDSS g ′ (green) and r ′ (red) filters for evidence of scattered light. No detection of strongly polarized emission from the hot dust stars is seen. We, therefore, rule out scattered light from a normal debris disk as the origin of this emission. A wavelength-dependent contribution from multiple dust components for hot dust stars is inferred from the dispersion (the difference in polarization angle in red and green) of southern stars. Contributions of 17 ppm (green) and 30 ppm (red) are calculated, with strict 3- σ upper limits of 76 and 68 ppm, respectively. This suggests weak hot dust excesses consistent with thermal emission, although we cannot rule out contrived scenarios, e.g., dust in a spherical shell or face-on discs. We also report on the nature of the local interstellar medium (ISM), obtained as a byproduct of the control measurements. Highlights include the first measurements of the polarimetric color of the local ISM and the discovery of a southern sky region with a polarization per distance thrice the previous maximum. The data suggest that λ {sub max}, the wavelength of maximum polarization, is bluer than typical.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Collaborative Research Activities of the Arase and Van Allen Probes

This paper presents the highlights of joint observations of the inner magnetosphere by the Arase spacecraft, the Van Allen Probes spacecraft, and ground-based experiments integrated into spacecraft programs. The concurrent operation of the two missions in 2017–2019 facilitated the separation of the spatial and temporal structures of dynamic phenomena occurring in the inner magnetosphere. Because the orbital inclination angle of Arase is larger than that of Van Allen Probes, Arase collected observations at higher L-shells up to L ~ 10. After March 2017, similar variations in plasma and waves were detected by Van Allen Probes and Arase. We describe plasma wave observations at longitudinally separated locations in space and geomagnetically-conjugate locations in space and on the ground. The results of instrument intercalibrations between the two missions are also presented. Arase continued its normal operation after the scientific operation of Van Allen Probes completed in October 2019. The combined Van Allen Probes (2012-2019) and Arase (2017-present) observations will cover a full solar cycle. This will be the first comprehensive long-term observation of the inner magnetosphere and radiation belts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Building and testing correlations for the estimation of one‐electron reduction potentials of a diverse set of organic molecules

We describe and evaluate a method for computationally predicting reduction potentials of a diverse group of organic molecules by linearly correlating calculated lowest unoccupied molecular orbital energies with ground state reduction potentials measured in acetonitrile. The approach is shown to provide a unique combination of extreme computational simplicity and excellent accuracy across a diverse range of organic structures and a wide window of reduction potentials. A disparate set of molecules (74 compounds belonging to six distinct structural families, comprised of molecules containing C, H, N, O, F, Cl, and Br, with functional groups including esters, ketones, halides, nitriles, quinones, alkenes, arenes, heteroarenes, and pyridinium and higher benzologs, all containing conjugated pi systems, spanning a 3.5‐V range of reduction potentials) was used to build the correlations. This methodology was found to be computationally inexpensive compared with other approaches and to permit the useful prediction of reduction potentials of additional molecules of diverse structural types not included in the families used to determine the correlation parameters. The effects of varying the basis set used in the B3LYP electronic structure calculations and including solvent (compared with calculations in gas phase) were also examined. It was found that the inclusion of a continuum solvent model in the calculations was required for accurate results, particularly when including cationic species in the correlations (although when only neutral molecules were examined, reasonable results could even be obtained in vacuo ). Several of the best correlations were used to predict the reduction potentials of seven much larger and structurally diverse chromophores that were not included in the correlation data set. Strong correlations ( r 2 values > 0.99) with very good predictive abilities (root mean square deviation < 60 mV) were found. This extremely simple and computationally efficient entirely closed‐shell methodology is proven robust and useful for the design of new molecules capable of participating in redox processes, including electron transfer reactions. Copyright © 2015 John Wiley & Sons, Ltd.

Méndez‐Hernández, Dalvin D.↗