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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Assessing variation in faecal glucocorticoid concentrations in gray whales exposed to anthropogenic stressors

Understanding how individual animals respond to stressors behaviourally and physiologically is a critical step towards quantifying long-term population consequences and informing management efforts. Glucocorticoid (GC) metabolite accumulation in various matrices provides an integrated measure of adrenal activation in baleen whales and could thus be used to investigate physiological changes following exposure to stressors. In this study, we measured GC concentrations in faecal samples of Pacific Coast Feeding Group (PCFG) gray whales (Eschrichtius robustus) collected over seven consecutive years to assess the association between GC content and metrics of exposure to sound levels and vessel traffic at different temporal scales, while controlling for contextual variables such as sex, reproductive status, age, body condition, year, time of year and location. We develop a Bayesian Generalized Additive Modelling approach that accommodates the many complexities of these data, including non-linear variation in hormone concentrations, missing covariate values, repeated samples, sampling variability and some hormone concentrations below the limit of detection. Estimated relationships showed large variability, but emerging patterns indicate a strong context-dependency of physiological variation, depending on sex, body condition and proximity to a port. Our results highlight the need to control for baseline hormone variation related to context, which otherwise can obscure the functional relationship between faecal GCs and stressor exposure. Therefore, extensive data collection to determine sources of baseline variation in well-studied populations, such as PCFG gray whales, could shed light on cetacean stress physiology and be used to extend applicability to less-well-studied taxa. GC analyses may offer greatest utility when employed as part of a suite of markers that, in aggregate, provide a multivariate measure of physiological status, better informing estimates of individuals’ health and ultimately the consequences of anthropogenic stressors on populations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Nitrogen availability and summer drought, but not N:P imbalance, drive carbon use efficiency of a Mediterranean tree-grass ecosystem

All ecosystems contain both sources and sinks for atmospheric carbon (C). A change in their balance of net and gross ecosystem carbon uptake, ecosystem-scale carbon use efficiency (CUE ECO ), is a change in their ability to buffer climate change. However, anthropogenic nitrogen (N) deposition is increasing N availability, potentially shifting terrestrial ecosystem stoichiometry towards phosphorus (P) limitation. Depending on how gross primary production (GPP, plants alone) and ecosystem respiration (R ECO , plants and heterotrophs) are limited by N, P or associated changes in other biogeochemical cycles, CUE ECO may change. Seasonally, CUE ECO also varies as the multiple processes that control GPP and respiration and their limitations shift in time. We worked in a Mediterranean tree-grass ecosystem (locally called ‘dehesa’) characterized by mild, wet winters and summer droughts. We examined CUE ECO from eddy covariance fluxes over 6 years under control, +N and + NP fertilized treatments on three timescales: annual, seasonal (determined by vegetation phenological phases) and 14-day aggregations. Finer aggregation allowed consideration of responses to specific patterns in vegetation activity and meteorological conditions. We predicted that CUE ECO should be increased by wetter conditions, and successively by N and NP fertilization. Milder and wetter years with proportionally longer growing seasons increased CUE ECO , as did N fertilization, regardless of whether P was added. Using a generalized additive model, whole ecosystem phenological status and water deficit indicators, which both varied with treatment, were the main determinants of 14-day differences in CUE ECO . The direction of water effects depended on the timescale considered and occurred alongside treatment-dependent water depletion. Overall, future regional trends of longer dry summers may push these systems towards lower CUE ECO .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Machine learning of factors for improving oyster hatchery production

Oyster aquaculture and restoration in the Chesapeake Bay are vital, yet hatcheries frequently struggle with inconsistent larval growth and sudden mass mortality events. Unpredictable disruptions in larval production cause large economic losses, represent a perceived risk to growers, and impede industry expansion. To better understand associations between production yield and its potential predictors, we applied machine learning (random forest, and neural network) and statistical (generalized additive model) models to a comprehensive dataset of environmental, water quality, and operational parameters from a Maryland oyster hatchery, aiming to identify key yield predictors and develop a robust forecasting tool. We used recursive Boruta algorithm for variable selection, pinpointing critical predictors, and employed cross-validation to fine-tune model settings. Shapley value analysis offered crucial insights into model interpretations, highlighting week number, Normalized Difference Vegetation Index, salinity, turbidity, and fecundity as primary drivers of yield variability. For low-yield cases, salinity-related variables were particularly important. Our findings provide an early warning system for potential production downturns, empowering hatchery operators to make data-driven decisions for optimizing water conditions, feeding schedules, and broodstock management. By boosting predictability and efficiency, this research directly supports economic stability of the oyster industry and ecological health of the Chesapeake Bay.

Vishwakarma, Srishti [Oak Ridge National Laborator↗
DOE OSTI2025

Barge Site - Avian Radar System / Derived Data

This is a combined data set of 67,410 bird/bat tracks from an avian radar system deployed on a research barge (MERLIN True3D, DeTect, Panama City, Florida, USA) and concurrent wind measurements from two scanning lidars (WindCube v2.1, Vaisala, Vantaa, Finland, and Halo XR+, Halo Photonics, Lannion, France). The research barge (16.5 m x 61 m) was deployed as part of the Wind Forecast Improvement Project (WFIP-3) off the northeast coast of the United States south of Massachusetts (40.9 deg N, 70.79 deg W). This data set comprises 5 weeks of data between August 27th 2024 and September 27th 2024. Radar data were provided by DeTect and Lidar data were accessed through the Wind Data Hub (wfip3/barg.WINDPROF.z01.a0) The data have been filtered and sorted into two size groups ("big" and "small") based on a clustering approach. See Snortland, A., Clerc, J., Hein, C., & Cotter, E. (2025). Wind as Driver of Bird and Bat Abundance, Flight Direction, Altitude, and Speed on the North Atlantic Shelf. arXiv preprint arXiv:2511.14983 for complete details. Data are provided in 2 files: "Birds" and "Birds_hourly" Birds: This file contains information about each of the 67,410 flying animal tracks detected by the radar during the data collection period, including parameters measured by the radar and wind information interpolated from the lidar wind measurements. We note that the raw radar dataset contained 301,618 tracks; tracks in this processed dataset were filtered based on the requirements described in Snortland et al. (2025). Birds_hourly: This file contains timeseries of the number of tracks detected per hour over the course of the data collection period, including wind conditions and sun position for each hour. These data were used for generalized additive modeling in Snortland et al. (2025).

17 WIND ENERGY↗
DOE OSTI2024

Effect of Environmental and Socioeconomic Factors on Increased Early Childhood Blood Lead Levels: A Case Study in Chicago

This study analyzes the prevalence of elevated blood lead levels (BLLs) in children across Chicagoland zip codes from 2019 to 2021, linking them to socioeconomic, environmental, and racial factors. Wilcoxon tests and generalized additive model (GAM) regressions identified economic hardship, reflected in per capita income and unemployment rates, as a significant contributor to increased lead poisoning (LP) rates. Additionally, LP rates correlate with the average age of buildings, particularly post the 1978 lead paint ban, illustrating policy impacts on health outcomes. The study further explores the novel area of land surface temperature (LST) effects on LP, finding that higher nighttime LST, indicative of urban heat island effects, correlates with increased LP. This finding gains additional significance in the context of anthropogenic climate change. When these factors are combined with the ongoing expansion of urban territories, a significant risk exists of escalating LP rates on a global scale. Racial disparity analysis revealed that Black and Hispanic/Latino populations face higher LP rates, primarily due to unemployment and older housing. The study underscores the necessity for targeted public health strategies to address these disparities, emphasizing the need for interventions that cater to the unique challenges of these at-risk communities.

Lee, Jangho (ORCID:0000000289421092)↗
DOE OSTI2020

Longitudinal, Lateral, Vertical, and Temporal Thermal Heterogeneity in a Large Impounded River: Implications for Cold-Water Refuges

Dam operations can affect mixing of the water column, thereby influencing thermal heterogeneity spatially and temporally. This occurs by restricting or eliminating connectivity in longitudinal, lateral, vertical, and temporal dimensions. We examined thermal heterogeneity across space and time and identified potential cold-water refuges for salmonids in a large impounded river in inland northwestern USA. To describe these patterns, we used thermal infrared (TIR) imagery, in situ thermographs, and high-resolution, 3-D hydraulic mapping. We explained the median water temperature and probability of occurrence of cool-water areas using generalized additive models (GAMs) at reach and subcatchment scales, and we evaluated potential cold-water refuge occurrence in relation to these patterns. We demonstrated that (1) lateral contributions from tributaries dominated thermal heterogeneity, (2) thermal variability at confluences was approximately an order of magnitude greater than of the main stem, (3) potential cold-water refuges were mostly found at confluences, and (4) the probability of occurrence of cool areas and median water temperature were associated with channel geomorphology and distance from dam. These findings highlight the importance of using multiple approaches to describe thermal heterogeneity in large, impounded rivers and the need to incorporate these types of rivers in the understanding of thermal riverscapes because of their limited representation in the literature.

Mejia, Francine H.↗
DOE OSTI2025

Data from: 'Abiotic influences on continuous conifer forest structure across a subalpine watershed'

This package archives the core data used for analysis and inference in 'Abiotic influences on continuous conifer forest structure across a subalpine watershed' (Worsham et al., 2025). All data were collected in the East River, Washington Gulch, Slate River, and Coal Creek watersheds of Colorado. In the paper, we quantified the relative influence of climate, topographic, edaphic, and geologic factors on conifer stand structure and composition, and their functional relationships, at the watershed scale. We used waveform LiDAR data to derive spatially continuous stand structure metrics. We fused these with a species-level classification map to estimate tree species abundance. We applied generalized additive and generalized boosted models to evaluate the covariability of structural and compositional metrics with abiotic variables. The package contains the essential products required for reproducing our analysis and the tables and figures reported in the publication. The products comprise four classes: (1) geospatial data, (2) tabular data used for inferential analysis, (3) tabular data describing analytical results and performance statistics, and (4) a data user guide. (1) includes discretized waveform LiDAR data, locations and attributes of individual tree crowns, sampling locations and domain boundaries, a canopy height model, and raster files of estimated forest structural and compositional metrics at 100 m grid scale. (2) includes all response and explanatory variable values applied in inferential models. Response variables include conifer forest stand density, basal area, 95th percentile height, quadratic mean diameter, and others. Explanatory variables include climatic water deficit, actual evapotranspiration, elevation, heat load, soil available water content, and others. (3) includes results of training and testing several individual tree detection (ITD) algorithms, as well as inferential modeling results. (4) is a PDF user guide for this data package, including detailed descriptions and data dictionaries for all files. The data package root contains 17 assets: 8 compressed tape archive (.tar.gz) files, 5 comma-separated values (.csv) files, 3 Geographic Tagged Image File Format (GeoTIFF) (.tif) files, and 1 Portable Document Format (.pdf) file. The compressed .tar.gz archives contain ESRI shapefiles (.shp) .tif, compressed LASer (.laz), and .csv files. The archives must first be decompressed using the widely distributed command-line software utility TAR. All other files, including constituent files within the .tar.gz archives, can be opened in the open-source R statistical computing environment. Alternatively, .csv files may also be read in any simple text editor software or Microsoft Excel. Geospatial files including .shp and .tif files can also be opened in GIS software, such as QGIS (open-source) or ESRI ArcGIS (proprietary). The .pdf Data User Guide can be read with Adobe Acrobat Reader or other compatible readers.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2021

Empirical Estimation of Shortest Route Length along U.S. Interstate Highways Based on Great Circle Distance

In this study, 98 regression models were specified for easily estimating shortest distances based on great circle distances along the U.S. interstate highways nationwide and for each of the continental 48 states. This allows transportation professionals to quickly generate distance, or even distance matrix, without expending significant efforts on complicated shortest path calculations. For simple usage by all professionals, all models are present in the simple linear regression form. Only one explanatory variable, the great circle distance, is considered to calculate the route distance. For each geographic scope (i.e., the national or one of the states), two different models were considered, with and without the intercept. Based on the adjusted R-squared, it was observed that models without intercepts generally have better fitness. Additionally, all these models generally have good fitness with the linear regression relationship between the great circle distance and route distance. At the state level, significant variations in the slope coefficients between the state-level models were also observed. Furthermore, a preliminary analysis of the effect of highway density on this variation was conducted.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Integrating data types to estimate spatial patterns of avian migration across the Western Hemisphere

For many avian species, spatial migration patterns remain largely undescribed, especially across hemispheric extents. Recent advancements in tracking technologies and high-resolution species distribution models (i.e., eBird Status and Trends products) provide new insights into migratory bird movements and offer a promising opportunity for integrating independent data sources to describe avian migration. Here, we present a three-stage modeling framework for estimating spatial patterns of avian migration. First, we integrate tracking and band re-encounter data to quantify migratory connectivity, defined as the relative proportions of individuals migrating between breeding and nonbreeding regions. Next, we use estimated connectivity proportions along with eBird occurrence probabilities to produce probabilistic least-cost path (LCP) indices. In a final step, we use generalized additive mixed models (GAMMs) both to evaluate the ability of LCP indices to accurately predict (i.e., as a covariate) observed locations derived from tracking and band re-encounter data sets versus pseudo-absence locations during migratory periods and to create a fully integrated (i.e., eBird occurrence, LCP, and tracking/band re-encounter data) spatial prediction index for mapping species-specific seasonal migrations. To illustrate this approach, we apply this framework to describe seasonal migrations of 12 bird species across the Western Hemisphere during pre- and postbreeding migratory periods (i.e., spring and fall, respectively). We found that including LCP indices with eBird occurrence in GAMMs generally improved the ability to accurately predict observed migratory locations compared to models with eBird occurrence alone. Using three performance metrics, the eBird + LCP model demonstrated equivalent or superior fit relative to the eBird-only model for 22 of 24 species–season GAMMs. In particular, the integrated index filled in spatial gaps for species with over-water movements and those that migrated over land where there were few eBird sightings and, thus, low predictive ability of eBird occurrence probabilities (e.g., Amazonian rainforest in South America). This methodology of combining individual-based seasonal movement data with temporally dynamic species distribution models provides a comprehensive approach to integrating multiple data types to describe broad-scale spatial patterns of animal movement. Further development and customization of this approach will continue to advance knowledge about the full annual cycle and conservation of migratory birds.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Breeding latitude is associated with the timing of nesting and migration around the annual calendar among Purple Martin (Progne subis) populations

Timing is critical for species that migrate seasonally, as timing mismatches can lead to reduced reproductive success and population declines. We investigated the effect of breeding latitude on the migration timing of a long-distance migratory songbird (Purple Martin, Progne subis subis) by using light-level geolocators deployed across breeding sites between 26° and 53° latitude (n = 329). We used nesting data (1st egg dates; n=28,165) to explore latitudinal patterns in the timing of breeding. Using generalized linear mixed models (GLMMs) we found that breeding latitude was highly associated with timing around the calendar, explaining population-level timing across both spring and fall migration. Populations breeding at more northern latitudes migrated later in fall (mean days/degree latitude =2), in spring (mean days/degree latitude =3), and nested later (days/degree latitude = 3) than populations breeding at more southern latitudes. Generalized additive mixed models (GAMMs) revealed significant non-linearity between breeding latitude and spring and fall migration timing, and the timing of nesting. In spring, the most northern breeders (> 40 degrees N) were more synchronous in their timing, departing their nonbreeding sites and arriving earlier at their breeding sites relative to their breeding latitude. These most northern breeders also had similar nest timing and fall migration departure timing. Breeding latitude was also associated with seasonal partitioning of migratory and sedentary periods. The most northern breeders spent 10% more time on fall migration, 2% more at wintering grounds, 1% more on spring migration, and 13% less time at their breeding sites. Our results support the notion that selection for timing at breeding latitudes can have year-round effects on the timing of seasonal events in long-distance migratory songbirds. Future studies should examine whether these timing patterns associated with latitude limit phenotypic responses to climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The impact of plant‐derived fire management prescriptions on fire‐responsive bird species

Abstract In fire‐prone regions, the occurrence of some faunal species is contingent on the presence of resources that arise through post‐fire plant succession. Through planned burning, managers can alter resource availability and aim to provide the conditions required to promote biodiversity. Understanding how species occurrence changes at different spatial and temporal scales after fire is essential to achieve this goal. However, many fire prescriptions are guided primarily by the responses of fire‐sensitive plants when setting tolerable fire intervals. This approach assumes that maintaining floristic diversity will satisfy the requirements of fauna. We surveyed bird species in two semi‐arid vegetation types across an environmental gradient in south‐eastern Australia. We conducted four surveys at each of 253 sites across a 75‐year chronosequence of time since fire and used generalized additive mixed models to examine changes in the occurrence of birds in response to time since fire. Model predictions were compared to plant‐derived fire prescriptions currently guiding fire management in the region. Time since fire was a significant predictor for 18 of 28 species modeled, in at least one vegetation type, over a gradient of 1.3° of latitude. We detected considerable variation in the responses of some species, both between vegetation types and geographically within a vegetation type. Our evaluation of plant‐derived fire prescriptions suggests that the intervals considered acceptable for maintaining floristic diversity may not be sustainable for populations of birds requiring longer unburnt vegetation, with 6 of the 12 species assessed attaining a mean occurrence probability of 20.3% by the minimum tolerable fire interval, and 57.3% by the maximum tolerable fire interval, in their respective vegetation types. Our findings highlight the potential vulnerability of fire‐responsive bird species if fire prescriptions are applied in a manner that fails to account for the slow development of habitat resources needed by some species, and the variation detected within the responses of species. This highlights the need for species‐specific data collected at an appropriate spatial scale to inform management plans.

Makdissi, Rhys↗
DOE OSTI2022

Collapse of helium-filled voids in extreme deformation: Dislocation mechanisms

The mechanisms responsible for the collapse of helium-filled bubbles during the passage of shock waves in monocrystalline copper are revealed. Both internal pressure (caused by pre-existing helium atoms) and bubble size are varied in molecular dynamics simulations to understand the atomistic scale deformation as they are subjected to shock compression at pressures of 48, 123, and 170 GPa, corresponding to particle velocities of 1.0, 2.0, and 2.5 km/s. Both empty and helium filled bubbles serve as dislocation sources, generating intense, localized plastic regions. There are distinct differences in the collapse of empty voids compared to He-filled bubbles, the former requiring less stress and generating a greater density of dislocations for a given shock strength. Additionally, a generalized model for dislocation emission is proposed, where the inclusion of shear stress generated by the helium bubble increases the critical stress to generate dislocations at the defect surface, demonstrating the change in plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Comprehensive Comparison of Methods for Evaluating Dispatch of Long-Duration Energy Storage in Power Systems Models

Long-duration energy storage (LDES) could play a pivotal role in the transformation of electricity grids with high shares of variable renewable energy (VRE) such as solar and wind. However, the weather-dependent nature of VRE introduces challenges for grid balancing and stability, which LDES - along with short-duration energy storage (SDES) - can help address. However, modeling LDES in production cost models (PCMs) is particularly challenging due to the need for high temporal resolution over extended optimization windows while preserving chronology, which ensures the alignment of energy storage operations with VRE generation over multi-day periods. This report compares traditional dispatch methods with advanced LDES dispatch strategies, such as the extended horizon approach, across different PCM platforms and examines tradeoffs and scalability. The comparison reveals that the traditional 1-day optimization horizon within the PCM leads to inefficient utilization of LDES. In contrast, extending the optimization horizon as much as possible significantly reduces curtailment and improves storage dispatch, especially in renewable-dense systems. There is also promise in using state-of-charge or end volume targets set by an external model, however this requires an additional modeling set and generally increases computational burden. This paper presents a comparison of these various methods in a number of power systems, showing algorithms initially in small test systems and scaling up to large, country-wide simulations. Overall, the research presents the trade-offs of various computational methods and illustrates how LDES may play an essential role in power systems of the future.

14 SOLAR ENERGY↗
DOE OSTI2021

Vacuum magnetic fields with exact quasisymmetry near a flux surface. Part 1. Solutions near an axisymmetric surface

While several results have pointed to the existence of exactly quasisymmetric fields on a surface (Garren & Boozer, Phys. Fluids B, vol. 3, 1991, pp. 2805–2821; 2822–2834; Plunk & Helander, J. Plasma Phys. , vol. 84, 2018, 905840205), we have obtained the first such solutions using a vacuum surface expansion formalism. We obtain a single nonlinear parabolic partial differential equation for a function $\eta$ such the field strength satisfies $B = B(\eta )$ . Closed-form solutions are obtained in cylindrical, slab and isodynamic geometries. Numerical solutions of the full nonlinear equations in general axisymmetric toroidal geometry are obtained, resulting in a class of quasihelical local vacuum equilibria near an axisymmetric surface. The analytic models provide additional insight into general features of the nonlinear solutions, such as localization of the surface perturbations on the inboard side. The local solutions thus obtained can be continued globally only for special initial surfaces.

Physics↗
DOE OSTI2023

Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction

Deep learning models have proven to be a powerful tool for the prediction of molecular properties for applications including drug design and the development of energy storage materials. However, in order to learn accurate and robust structure–property mappings, these models require large amounts of data which can be a challenge to collect given the time and resource-intensive nature of experimental material characterization efforts. Additionally, such models fail to generalize to new types of molecular structures that were not included in the model training data. The acceleration of material development through uncertainty-guided experimental design has the promise to significantly reduce the data requirements and enable faster generalization to new types of materials. To evaluate the potential of such approaches for electrolyte design applications, we perform comprehensive evaluation of existing uncertainty quantification methods on the prediction of two relevant molecular properties - aqueous solubility and redox potential. We develop novel evaluation methods to probe the utility of the uncertainty estimates for both in-domain and out-of-domain data sets. Finally, we leverage selected uncertainty estimation methods for active learning to evaluate their capacity to support experimental design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Fast Time-Stepping Strategy for Dynamical Systems Equipped with a Surrogate Model

Simulation of complex dynamical systems arising in many applications is computationally challenging due to their size and complexity. Model order reduction, machine learning, and other types of surrogate modeling techniques offer cheaper and simpler ways to describe the dynamics of these systems but are inexact and introduce additional approximation errors. In order to overcome the computational difficulties of the full complex models, on one hand, and the limitations of surrogate models, on the other, this work proposes a new accelerated time-stepping strategy that combines information from both. This approach is based on the multirate infinitesimal general-structure additive Runge--Kutta framework. The inexpensive surrogate model is integrated with a small time step to guide the solution trajectory, and the full model is treated with a large time step to occasionally correct for the surrogate model error and ensure convergence. Here, we provide a theoretical error analysis, and several numerical experiments, to show that this approach can be significantly more efficient than using only the full or only the surrogate model for the integration.

Surrogate models↗
DOE OSTI2025

Many-body expansion based machine learning models for octahedral transition metal complexes

Abstract Graph-based machine learning (ML) models for material properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simplest forms, graph-based models do not include any 3D information and are unable to distinguish stereoisomers such as those arising from different orderings of ligands around a metal center in coordination complexes. In this work we present a modification to revised autocorrelation descriptors, a molecular graph featurization method, for predicting spin state dependent properties of octahedral transition metal complexes (TMCs). Inspired by analytical semi-empirical models for TMCs, the new modeling strategy is based on the many-body expansion (MBE) and allows one to tune the captured stereoisomer information by changing the truncation order of the MBE. We present the necessary modifications to include this approach in two commonly used ML methods, kernel ridge regression and feed-forward neural networks. On a test set composed of all possible isomers of binary TMCs, the best MBE models achieve mean absolute errors (MAEs) of 2.75 kcal mol −1 on spin-splitting energies and 0.26 eV on frontier orbital energy gaps, a 30%–40% reduction in error compared to models based on our previous approach. We also observe improved generalization to previously unseen ligands where the best-performing models exhibit MAEs of 4.00 kcal mol −1 (i.e. a 0.73 kcal mol −1 reduction) on the spin-splitting energies and 0.53 eV (i.e. a 0.10 eV reduction) on the frontier orbital energy gaps. Because the new approach incorporates insights from electronic structure theory, such as ligand additivity relationships, these models exhibit systematic generalization from homoleptic to heteroleptic complexes, allowing for efficient screening of TMC search spaces.

Meyer, Ralf (ORCID:0000000322360261)↗