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At least 379 records · Page 21

KEBLM: Knowledge-Enhanced Biomedical Language Models

Pretrained language models (PLMs) have demonstrated strong performance on many natural language processing (NLP) tasks. Despite their great success, these PLMs are typically pretrained only on unstructured free texts without leveraging existing structured knowledge bases that are readily available for many domains, especially scientific domains. As a result, these PLMs may not achieve satisfactory performance on knowledge-intensive tasks such as biomedical NLP. Comprehending a complex biomedical document without domain-specific knowledge is challenging, even for humans. Inspired by this observation, we propose a general framework for incorporating various types of domain knowledge from multiple sources into biomedical PLMs. We encode domain knowledge using lightweight adapter modules, bottleneck feed-forward networks that are inserted into different locations of a backbone PLM. For each knowledge source of interest, we pretrain an adapter module to capture the knowledge in a self-supervised way. We design a wide range of self-supervised objectives to accommodate diverse types of knowledge, ranging from entity relations to description sentences. Once a set of pretrained adapters is available, we employ fusion layers to combine the knowledge encoded within these adapters for downstream tasks. Each fusion layer is a parameterized mixer of the available trained adapters that can identify and activate the most useful adapters for a given input. Our method diverges from prior work by including a knowledge consolidation phase, during which we teach the fusion layers to effectively combine knowledge from both the original PLM and newly-acquired external knowledge using a large collection of unannotated texts. After the consolidation phase, the complete knowledge-enhanced model can be fine-tuned for any downstream task of interest to achieve optimal performance. Extensive experiments on many biomedical NLP datasets show that our proposed framework consistently improves the performance of the underlying PLMs on various downstream tasks such as natural language inference, question answering, and entity linking. These results demonstrate the benefits of using multiple sources of external knowledge to enhance PLMs and the effectiveness of the framework for incorporating knowledge into PLMs. Finally, while primarily focused on the biomedical domain in this work, our framework is highly adaptable and can be easily applied to other domains, such as the bioenergy sector.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

A randomized multiplex CRISPRi-Seq approach for the identification of critical combinations of genes

Identifying virulence-critical genes from pathogens is often limited by functional redundancy. To rapidly interrogate the contributions of combinations of genes to a biological outcome, we have developed a mu ltiplex, r andomized C RISPR i nterference s equencing (MuRCiS) approach. At its center is a new method for the randomized self-assembly of CRISPR arrays from synthetic oligonucleotide pairs. When paired with PacBio long-read sequencing, MuRCiS allowed for near-comprehensive interrogation of all pairwise combinations of a group of 44 Legionella pneumophila virulence genes encoding highly conserved transmembrane proteins for their role in pathogenesis. Both amoeba and human macrophages were challenged with L. pneumophila bearing the pooled CRISPR array libraries, leading to the identification of several new virulence-critical combinations of genes. lpg2888 and lpg3000 were particularly fascinating for their apparent redundant functions during L. pneumophila human macrophage infection, while lpg3000 alone was essential for L. pneumophila virulence in the amoeban host Acanthamoeba castellanii . Thus, MuRCiS provides a method for rapid genetic examination of even large groups of redundant genes, setting the stage for application of this technology to a variety of biological contexts and organisms.

59 BASIC BIOLOGICAL SCIENCES↗

A randomized multiplex CRISPRi-Seq approach for the identification of critical combinations of genes

Identifying virulence-critical genes from pathogens is often limited by functional redundancy. To rapidly interrogate the contributions of combinations of genes to a biological outcome, we have developed a mu ltiplex, r andomized C RISPR i nterference s equencing (MuRCiS) approach. At its center is a new method for the randomized self-assembly of CRISPR arrays from synthetic oligonucleotide pairs. When paired with PacBio long-read sequencing, MuRCiS allowed for near-comprehensive interrogation of all pairwise combinations of a group of 44 Legionella pneumophila virulence genes encoding highly conserved transmembrane proteins for their role in pathogenesis. Both amoeba and human macrophages were challenged with L. pneumophila bearing the pooled CRISPR array libraries, leading to the identification of several new virulence-critical combinations of genes. lpg2888 and lpg3000 were particularly fascinating for their apparent redundant functions during L. pneumophila human macrophage infection, while lpg3000 alone was essential for L. pneumophila virulence in the amoeban host Acanthamoeba castellanii . Thus, MuRCiS provides a method for rapid genetic examination of even large groups of redundant genes, setting the stage for application of this technology to a variety of biological contexts and organisms.

Ellis, Nicole A. (ORCID:0000000195928415)↗

Patch Hierarchical Attention Transformer for Efficient Particle Jet Tagging

Real-time jet tagging is critical for identifying short-lived particle decays in the high-throughput detectors of the Large Hadron Collider, where real-time trigger systems responsible for deciding which collision events to store impose strict latency and accuracy constraints. While transformer architectures achieve the highest jet tagging accuracy when compute is unconstrained, their quadratic self-attention cost makes inference restrictive on trigger budget. Existing efficient variants reduce the computational cost, but hinder the classification performance. To address this limitation, we introduce the Patch Hierarchical Attention Transformer (PHAT-JeT), which combines two mechanisms: a physics-inspired geometric message-passing module that encodes local detector-plane structure, and a hierarchical patch-based attention scheme that computes exact attention within small particle groups while preserving global context through lightweight patch-token communication. Within a restricted budget, PHAT-JeT achieves state-of-the-art accuracy and background rejection among all resource-constrained jet tagging models on four benchmarks (\textsc{hls4ml}, JetClass, Top Tagging, and Quark--Gluon). Our code is available at https://github.com/aaronw5/PHAT-JeT.

Wang, Aaron [Illinois U., Chicago] (ORCID:00000003↗

Evaluating Stage Motion for Automated Electron Microscopy

Abstract Precise control is an essential and elusive quality of emerging self-driving transmission electron microscopes (TEMs). It is widely understood these instruments must be capable of performing rapid, high-volume, and arbitrary movements for practical self-driving operation. However, stage movements are difficult to automate at scale, owing to mechanical instability, hysteresis, and thermal drift. Such difficulties pose major barriers to artificial intelligence-directed microscope designs that require repeatable, precise movements. To guide design of emerging instruments, it is necessary to understand the behavior of existing mechanisms to identify rate limiting steps for full autonomy. Here, we describe a general framework to evaluate stage motion in any TEM. We define metrics to evaluate stage degrees of freedom, propose solutions to improve performance, and comment on fundamental limits to automated experimentation using present hardware.

47 OTHER INSTRUMENTATION↗

Analysis of Liquids Using the Submerged Plasma for Isotopic Detection and Elemental Resolution (SPIDER)

We developed a sensor called the Submerged Plasma for Isotopic Detection and Elemental Resolution (SPIDER) probe, which uses an atmospheric pressure glow discharge below the surface of liquids to excite species in the liquid. Through emission spectroscopy of molten salts, liquid metals, and heavy water, we demonstrated the SPIDER probe’s high resolution, accuracy, and versatility. We successfully identified trace concentrations of transition and rare-earth metals in molten salts and detected the isotopic shift of the H β → D β emission line. Our analysis revealed unconventional spectral alkali line shapes, indicating two competing excitation modes: film explosion and droplet vaporization. The film explosion mode, characterized by dense plasma, exhibited self-reversal and broadband continuum emission, while the droplet vaporization mode, associated with diffusive plasma, produced narrow-line emissions. Furthermore, by analyzing circuit transients alongside individual plasma events, we observed that film explosions generate higher currents, likely due to a shorter plasma length as the current preferentially flows through the thin liquid layer. Altogether, our results highlight the SPIDER probe’s efficacy and flexibility, making it well-suited for online material quantification of liquids in extreme environments.

AES↗

Combining Astrometry and Elemental Abundances: The Case of the Candidate Pre-Gaia Halo Moving Groups G03-37, G18-39, and G21-22

While most moving groups are young and nearby, a small number have been identified in the Galactic halo. Understanding the origin and evolution of these groups is an important piece of reconstructing the formation history of the halo. Here we report on our analysis of three putative halo moving groups: G03-37, G18-39, and G21-22. Based on Gaia EDR3 data, the stars associated with each group show some scatter in velocity (e.g., Toomre diagram) and integrals of motion (energy, angular momentum) spaces, counter to expectations of moving-group stars. We choose the best candidate of the three groups, G21-22, for follow-up chemical analysis based on high-resolution spectroscopy of six presumptive members. Using a new Python code that uses a Bayesian method to self-consistently propagate uncertainties from stellar atmosphere solutions in calculating individual abundances and spectral synthesis, we derive the abundances of α- (Mg, Si, Ca, Ti), Fe-peak (Cr, Sc, Mn, Fe, Ni), odd-Z (Na, Al, V), and neutron-capture (Ba, Eu) elements for each star. We find that the G21-22 stars are not chemically homogeneous. Based on the kinematic analysis for all three groups and the chemical analysis for G21-22, we conclude the three are not genuine moving groups. The case for G21-22 demonstrates the benefit of combining kinematic and chemical information in identifying conatal populations when either alone may be insufficient. Comparing the integrals of motion and velocities of the six G21-22 stars with those of known structures in the halo, we tentatively associate them with the Gaia-Enceladus accretion event.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Locating Methyl-Etherified and Methyl-Esterified Uronic Acids in the Plant Cell Wall Pectic Polysaccharide Rhamnogalacturonan II

Rhamnogalacturonan II (RG-II) is a structurally complex pectic polysaccharide that exists as a borate ester cross-linked dimer in the cell walls of all vascular plants. The glycosyl sequence of RG-II is largely conserved, but there is evidence that galacturonic acid (GalA) methyl etherification and glucuronic acid (GlcA) methyl esterification vary in the A sidechain across plant species. Methyl esterification of the galacturonan backbone has also been reported but not confirmed. Here we describe a new procedure, utilizing aq. sodium borodeuteride (NaBD4)-reduced RG-II, to identify the methyl esterification status of backbone GalAs. Our data suggest that up to two different GalAs are esterified in the RG-II backbone. We also adapted a procedure based on methanolysis and NaBD4 reduction to identify 3-, 4-, and 3,4-O-methyl GalA in RG-II. These data, together with matrix-assisted laser desorption/ionization–time-of-flight mass spectrometry (MALDI-TOF) MS analysis of sidechain A generated from selected RG-IIs and their NaBD4-reduced counterparts, suggest that methyl etherification of the ß-linked GalA and methyl esterification of the GlcA are widespread. Nevertheless, the extent of these modifications varies between plant species. Our analysis of the sidechain B glycoforms in RG-II from different dicots and nonpoalean monocots suggests that this sidechain has a minimum structure of an O-acetylated hexasaccharide (Ara-[MeFuc]-Gal-AceA-Rha-Api-). To complement these studies, we provide further evidence showing that dimer formation and stability in vitro is cation and borate dependent. Taken together, our data further refine the primary sequence and sequence variation of RG-II and provide additional insight into dimer stability and factors controlling dimer self-assembly.

BASIC BIOLOGICAL SCIENCES↗

Effects of non-thermal termolecular reactions on detonation development in hydrogen (H 2 )/methane (CH 4 ) - air mixtures

The binary fuel blend of H 2 /CH 4 is one of the most promising hydrogen-enriched hydrocarbon fuels in spark-ignition (SI) engines. Yet, the undesirable phenomenon of super-knock, which can severely and in-stantaneously damage an SI engine, limits its widespread adoption. Moreover, there is still a lack of con-sensus on the precise mechanism by which this phenomenon occurs i.e. via flame acceleration or spon-taneous ignition, despite numerous previous investigations. At the same time, recent studies [M. P. Burke, S. J. Klippenstein, Nat. Chem. 9 (2017) 1078 -1082, Y. Tao, A. W. Jasper, Y. Georgievskii, S. J. Klippenstein, R. Sivaramakrishnan, Proc. Combust. Inst. 38 (2021) 515-522] have demonstrated a high probability of occurrence of non-thermal reactions in premixed flames of such H 2 /CH 4 fuel blends with air due to the presence of non-trivial amounts of highly reactive radicals including H, O and OH apart from O 2 . The present study focuses on the evolution of an initial deflagration front to a detonation wave in H 2 /CH 4 - air mixtures under SI engine relevant conditions through fully resolved, constant volume 1D simulations with and without non-thermal reactivity. Non-thermal reactions were included in the macroscopic kinetics model as chemically termolecular reactions facilitated by the H + CH 3 and H + OH radical-radical recombination and the H + O 2 radical-molecule association reactions. Further, the nonthermal reactions result in a corresponding decrease in the reaction fluxes of the incipient recombination/association reactions. Therefore, an additional set of simulations were performed by applying corrections to the respective incipient recombination/association rate constants using the methodology demonstrated by Tao et al. [Y. Tao, A. W. Jasper, Y. Georgievskii, S. J. Klippenstein, R. Sivaramakrishnan, Proc. Combust. Inst. 38 (2021) 515-522]. Compared to the baseline case, the onset of spontaneous ignition in the end-gas region was observed to be delayed in the presence of non-thermal termolecular reactions. Concurrently, the developing detonation was observed to be significantly stronger. In contrast, applying corrections to the recombi-nation/association rate constants resulted in a completely different behavior. Specifically, detonation was observed to occur due to self acceleration of the primary flame in the absence of spontaneous ignition in the end-gas region. Sensitivity analysis was performed to quantify the effects of non-thermal reactions on the duration of heat release rate and thereby the mechanism of detonation formation. In addition, chemical explosive mode analysis (CEMA) was performed to identify the dominant species/reactions re-sponsible for the observed results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tierra del Fuego Case Study Capacity Expansion Analysis

This case study, developed by Net Zero World Initiative and the Government of Argentina, examines least-cost decarbonization pathways for Tierra del Fuego, Argentina, utilizing renewable energy, energy storage, hydrogen, and other decarbonization technologies. Being the second largest natural gas producing province in Argentina, Tierra del Fuego has historically relied on natural gas for their energy sector needs. As they look at possible decarbonization pathways, they face challenges due to extreme weather conditions, isolation from the mainland, and low population density. The study utilizes the Engage web application for capacity expansion modeling, addressing both business-as-usual (BAU) and accelerated decarbonization scenarios, with varying degrees of electrification and carbon emission constraints. Key findings reveal that an interconnection with the mainland, high contribution of wind energy development on Tierra del Fuego, energy storage, and hydrogen, coupled with energy-efficient electrification technologies (such as heat pumps and electric vehicles), emerge as the most cost-effective solutions to decarbonize, significantly reducing carbon emissions and total system energy costs. The study explores self-generation and interconnection alternatives, demonstrating the economic advantage of an interconnection of Tierra del Fuego with the mainland, as an alternative to 100% local generation. Sensitivity analyses on wind data sources and temporal resolutions, as well as projected natural gas prices, highlight the influence of external factors on the feasibility of decarbonization pathways. Challenges identified include the practicality of phasing out natural gas, economic uncertainty, cost implications of long-term storage technologies as wind energy increases, and geographical limitations for wind generation. The case study concludes that while substantial emissions reductions can be achieved by 2050, and be competitive with conventional pathways, achieving a full 100% decarbonization by 2050 would entail higher costs, particularly due to the significant reliance on storage solutions with higher contribution of wind energy. The analysis offers valuable insights for policymakers and stakeholders in Argentina's energy sector, emphasizing the importance of strategic planning, investment in renewable energy and storage technologies, and careful consideration of local conditions in the transition towards Net Zero targets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Investigation of Scale-Dependent Groundwater/Surface-water Exchange in Rivers by Gradient Self-Potential Logging: Numerical Modeling and Field Experiments

Exchanges of groundwater and surface-water are fundamental to a wide range of water-supply and water-quality management issues but challenging to map beyond the reach scale. Waterborne gradient self-potential (SP) measurements are directly sensitive to water flow through riverbed sediments and can be used to infer exchange locations, direction (gain versus loss), scale, and relative changes, but to date applications to river corridor hydrology are limited. Numerical modeling and field experiments were therefore performed herein, each emphasizing waterborne gradient SP logging for identifying and locating focused vertical groundwater discharge (surface-water gain) and recharge (surface-water loss) in a river. Two and three-dimensional numerical models were constructed to simulate the polarities, appearances, and peak amplitudes of streaming-potential and electric-field anomalies on a riverbed and in the surface-water that were attributable to steady-state vertical fluxes of groundwater through high-permeability conduits in the riverbed. Effects of varied hydraulic length-scale of exchange and surface-water depth were tested through numerical modeling. Modeling results aided in data acquisition and interpretation for three repeated field experiments performed along a 1.5–2.0 km reach of the Quashnet River in Cape Cod, Massachusetts, where focused, meter-scale groundwater discharges occur at discrete locations within otherwise ubiquitous and more diffuse groundwater upwelling conditions. Strong gradient SP anomalies were repeatedly measured in the Quashnet River at previously confirmed locations of focused groundwater discharge, showing the efficacy of waterborne gradient SP logging in identifying and characterizing groundwater/surface water exchange dynamics at multiple river network scales.

Engineering↗

Modifying Frank–Kasper Mesophases by Modulating Chain Configuration in PDMS- b -PTFEA Copolymers

The common spherical mesophases observed from chemically distinct compounds have promoted extensive studies of packing structures in soft-matter self-assemblies. In this report we present a new approach for controlling sphere-packing phases by modulating homologous copolymer chain configurations. To this end, three sets of sample pairs, compositionally asymmetric polydimethylsiloxane-b-poly(2,2,2-trifluoroethyl acrylate) (PDMS-b-PTFEA) diblock copolymers (diBCPs) and their homologues containing the corresponding triblock copolymer (triBCP), are synthesized via atom transfer radical polymerization and designed with the consistent volume fractions of the core-forming PTFEA block, f PTFEA = 0.20, 0.18, and 0.15. We identify the formation of C15 and hexagonally close-packed (HCP) phases in the triBCP-containing PDMS-b-PTFEAs, whereas the sigma and C14 phases are formed in their diBCP analogues, respectively. These phase shifts into C15 and HCP, due to molecular configuration differences, reveal a significant yet unrealized role of chain configurations and the associated chain size effects in determining the stable sphere-packing phases in BCP systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Changing Degree of Convective Organization as a Mechanism for Dynamic Changes in Extreme Precipitation

Purpose of Review: What does recent work say about how changes in convective organization could lead to changes in extreme precipitation? Recent Findings: Changing convective organization is one mechanism that could explain variation in extreme precipitation increase through dynamics. In models, the effects of convective self-aggregation on extreme precipitation are sensitive to parameterization, among other factors. In both models and observations, whether or not convective organization influences extreme precipitation is sensitive to the time and space scales analyzed, affecting extreme precipitation on some scales but not others. While trends in observations in convective organization associated with mean precipitation have been identified, it has not yet been established whether these trends are robust or relevant for events associated with extreme precipitation. Summary: Recent work has documented a somewhat view of how changes in convective organization could affect extreme precipitation with warming, and it remains unclear whether or not they do.

54 ENVIRONMENTAL SCIENCES↗

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↗

Superionic conduction using ion aggregates

Project objective: Engineer solid polymeric electrolytes with an optimized, self-assembled, ion network that conducts independently of polymer segmental dynamics. The goal of this project is to engineer an optimized, self-assembled ion aggregate network, by which we can incorporate an aggregate assisted, collective, superionic conduction paradigm into polymeric electrolytes. We do not seek to improve conductivity, although this is a likely result of our approach, but to propose systems in which collective motion is the main conduction mechanism. We believe that once such materials are identified, they will quickly become a subject of research in the solid polymer electrolyte community. With this in mind, we pursue three design strategies: increase ion content in PEG single ion conductors, use mixed anions (including divalent ions as crosslinkers), and introduce swelled polyanion/polycation complexes as a potential ion conducting material.

36 MATERIALS SCIENCE↗

Income Verification Strategies for Income-Based Solar Programs

The Inflation Reduction Act has created substantial new programs that support adoption of solar power by low-income households, including the $7 billion Solar For All program and the Low-Income Communities Bonus Credit Program, which increases the investment tax credit for certain types of deployment. In addition, a growing number of states are using solar programs to reduce energy burdens and create energy justice opportunities for low-income households and disadvantaged communities. Verifying the income of participating customers is an important component of these programs. Program managers are seeking strategies to verify a large number of subscribing customers in an accurate, timely, and cost-efficient manner. To help inform program managers, Berkeley Lab investigated how a number of energy and non-energy programs manage income verification. The most common approach is to require proof through tax documents, pay stubs, or other formal income documentation, which can pose an impediment to enrolling eligible customers and create a paperwork burden for administrators. In order to reduce the burden for both the applicant and the program manager, some programs use alternative methods. We identify three common alternative verification methods: -Categorical eligibility: Customers enrolled in other, similar income-verified assistance programs are automatically eligible for enrollment in other income-qualified programs. -Geographic eligibility: Eligibility is based on the customer’s location within a specified area, typically a low-income or disadvantaged community or census tract, and; -“Self-attestation”: The participant claims eligibility with or without further documentation. We describe these options, their pros and cons, give examples of how they are used, and explore how some low-income programs address administrative issues, audits, or other quality control measures. Finally, we explore the risk of mistaken verifications (finding a participant eligible when they are not) in the different strategies. While this memo was initiated by a request relating to income-based community solar programs, the methods are applicable to any program with income eligibility requirements in the energy or non-energy sector. Funding was provided for this research by the Solar Energy Technologies Office of the US Department of Energy, through the National Community Solar Partnership.

14 SOLAR ENERGY↗

Improving an Acoustic Vehicle Detector Using an Iterative Self-Supervision Procedure

In many non-canonical data science scenarios, obtaining, detecting, attributing, and annotating enough high-quality training data is the primary barrier to developing highly effective models. Moreover, in many problems that are not sufficiently defined or constrained, manually developing a training dataset can often overlook interesting phenomena that should be included. To this end, we have developed and demonstrated an iterative self-supervised learning procedure, whereby models are successfully trained and applied to new data to extract new training examples that are added to the corpus of training data. Successive generations of classifiers are then trained on this augmented corpus. Using low-frequency acoustic data collected by a network of infrasound sensors deployed around the High Flux Isotope Reactor and Radiochemical Engineering Development Center at Oak Ridge National Laboratory, we test the viability of our proposed approach to develop a powerful classifier with the goal of identifying vehicles from continuously streamed data and differentiating these from other sources of noise such as tools, people, airplanes, and wind. Using a small collection of exhaustively manually labeled data, we test several implementation details of the procedure and demonstrate its success regardless of the fidelity of the initial model used to seed the iterative procedure. Finally, we demonstrate the method’s ability to update a model to accommodate changes in the data-generating distribution encountered during long-term persistent data collection.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group

The efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. Here, we analyze two approaches to the problem, the one-step approach where both effects are treated simultaneously, and the two-step state interaction approach. We report an implementation of the ab initio density matrix renormalization group(DMRG) with a one-step treatment of the SOC effect which can be compared to prior two-step treatments on an equal footing. Using a dysprosium octahedral complex and bridged dimer as benchmark systems, we identify characteristics of problems where the one-step approach is beneficial for obtaining the low-energy spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗