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Climate Change and Changes in Compound Coastal-Riverine Flooding Hazard Along the U.S. Coasts

The cooccurrence of coastal and riverine flooding leads to compound events with substantial impacts on people and property in low-lying coastal areas. Climate change could increase the level of compound flood hazard through higher extreme sea levels and river flows. Here, a bivariate flood hazard assessment method is proposed to estimate compound coastal-riverine frequency under current and future climate conditions. A copula-based approach is used to estimate the joint return period (JRP) of compound floods by incorporating sea-level rise (SLR) and changes in peak river flows into the marginal distributions of flood drivers. Specifically, the changes in JRP of compound major coastal-riverine flooding defined based on simultaneous exceedances above major coastal and riverine thresholds, are explored by midcentury. Subsequently, the increase in the probability of occurrence of at least one compound major coastal-riverine flooding for a given period of time is quantified. The proposed compound flood hazard assessment is conducted at 26 paired tidal-riverine stations along the Contiguous United States coast with long-term data and defined flood thresholds. We show that the northeast Atlantic and the western part of the Gulf coasts are experiencing the highest compound major coastal-riverine flood probability under current conditions. However, future SLR scenarios show the highest frequency amplification along the southeast Atlantic coast. The impact of changes in peak river flows is found to be considerably less than that of SLR. Climate change impacts, especially SLR, may lead to more frequent compound events, which cannot be ignored for future adaptation responses in estuary regions.

54 ENVIRONMENTAL SCIENCES↗

Structural Diversity and Magnetic Properties of Hybrid Ruthenium Halide Perovskites and Related Compounds

Abstract There has been a great deal of recent interest in extended compounds containing Ru 3+ and Ru 4+ in light of their range of unusual physical properties. Many of these properties are displayed in compounds with the perovskite and related structures. Here we report an array of structurally diverse hybrid ruthenium halide perovskites and related compounds: MA 2 Ru X 6 ( X =Cl or Br), MA 2 M RuX 6 ( M =Na, K or Ag; X =Cl or Br) and MA 3 Ru 2 X 9 ( X =Br) based upon the use of methylammonium (MA=CH 3 NH 3 + ) on the perovskite A site. The compounds MA 2 Ru X 6 with Ru 4+ crystallize in the trigonal space group and can be described as vacancy‐ordered double‐perovskites. The ordered compounds MA 2 M Ru X 6 with M + and Ru 3+ crystallize in a structure related to BaNiO 3 with alternating MX 6 and Ru X 6 face‐shared octahedra forming linear chains in the trigonal space group. The compound MA 3 Ru 2 Br 9 crystallizes in the orthorhombic Cmcm space group and displays pairs of face‐sharing octahedra forming isolated Ru 2 Br 9 moieties with very short Ru–Ru contacts of 2.789 Å. The structural details, including the role of hydrogen bonding and dimensionality, as well as the optical and magnetic properties of these compounds are described. The magnetic behavior of all three classes of compounds is influenced by spin–orbit coupling and their temperature‐dependent behavior has been compared with the predictions of the appropriate Kotani models.

Vishnoi, Pratap↗

Structural Diversity and Magnetic Properties of Hybrid Ruthenium Halide Perovskites and Related Compounds

There has been a great deal of recent interest in extended compounds containing Ru 3+ and Ru 4+ in light of their range of unusual physical properties. Many of these properties are displayed in compounds with the perovskite and related structures. Here we report an array of structurally diverse hybrid ruthenium halide perovskites and related compounds: MA 2 RuX 6 (X=Cl or Br), MA 2 MRuX 6 (M=Na, K or Ag; X=Cl or Br) and MA 3 Ru 2 X 9 (X=Br) based upon the use of methylammonium (MA=CH 3 NH 3 + ) on the perovskite A site. The compounds MA 2 RuX 6 with Ru 4+ crystallize in the trigonal space group R3¯m and can be described as vacancy-ordered double-perovskites. The ordered compounds MA 2 MRuX 6 with M + and Ru 3+ crystallize in a structure related to BaNiO 3 with alternating MX 6 and RuX 6 face-shared octahedra forming linear chains in the trigonal P3¯m space group. The compound MA 3 Ru 2 Br 9 crystallizes in the orthorhombic Cmcm space group and displays pairs of face-sharing octahedra forming isolated Ru 2 Br 9 moieties with very short Ru–Ru contacts of 2.789 Å. The structural details, including the role of hydrogen bonding and dimensionality, as well as the optical and magnetic properties of these compounds are described. The magnetic behavior of all three classes of compounds is influenced by spin–orbit coupling and their temperature-dependent behavior has been compared with the predictions of the appropriate Kotani models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analysis of Orthogonal Efflux and Permeation Properties of Compounds Leads to the Discovery of New Efflux Pump Inhibitors

Optimization of compound permeation into Gram-negative bacteria is one of the most challenging tasks in the development of antibacterial agents. Two permeability barriers–the passive diffusion barrier of the outer membrane (OM) and active drug efflux–act synergistically to protect cells from the antibacterial action of compounds. In Escherichia coli (E. coli) and relatives, these two barriers sieve compounds based on different physicochemical properties that are defined by their interactions with OM porins and efflux pumps, respectively. In this study, we critically tested the hypothesis that the best substrates and inhibitors of efflux pumps are compounds that can effectively permeate the OM and are available at relatively high concentrations in the periplasm. For this purpose, we filtered a large subset of the ZINC15 database of commercially available compounds for compounds containing a primary amine, a chemical feature known to facilitate the uptake through E. coli general porins. The assembled library was screened by ensemble docking to AcrA, the periplasmic component of the AcrAB-TolC efflux pump, followed by experimental testing of the top predicted binders for antibacterial activities, efflux recognition, and inhibition. In this work, we found that the filtered primary amine library is a rich source of compounds with efflux-inhibiting activities and identified efflux pump inhibitors with novel chemical scaffolds effective against E. coli AcrAB-TolC and efflux pumps of multidrug-resistant clinical isolates of Acinetobacter baumannii. However, primary amines are not required for the recognition of compounds by efflux pumps and their efflux-inhibitory activities.

60 APPLIED LIFE SCIENCES↗

Amplified risk of spatially compounding droughts during co-occurrences of modes of natural ocean variability

Abstract Spatially compounding droughts over multiple regions pose amplifying pressures on the global food system, the reinsurance industry, and the global economy. Using observations and climate model simulations, we analyze the influence of various natural Ocean variability modes on the likelihood, extent, and severity of compound droughts across ten regions that have similar precipitation seasonality and cover important breadbaskets and vulnerable populations. Although a majority of compound droughts are associated with El Niños, a positive Indian Ocean Dipole, and cold phases of the Atlantic Niño and Tropical North Atlantic (TNA) can substantially modulate their characteristics. Cold TNA conditions have the largest amplifying effect on El Niño-related compound droughts. While the probability of compound droughts is ~3 times higher during El Niño conditions relative to neutral conditions, it is ~7 times higher when cold TNA and El Niño conditions co-occur. The probability of widespread and severe compound droughts is also amplified by a factor of ~3 and ~2.5 during these co-occurring modes relative to El Niño conditions alone. Our analysis demonstrates that co-occurrences of these modes result in widespread precipitation deficits across the tropics by inducing anomalous subsidence, and reducing lower-level moisture convergence over the study regions. Our results emphasize the need for considering interactions within the larger climate system in characterizing compound drought risks rather than focusing on teleconnections from individual modes. Understanding the physical drivers and characteristics of compound droughts has important implications for predicting their occurrence and characterizing their impacts on interconnected societal systems.

54 ENVIRONMENTAL SCIENCES↗

An Architectural Survey of the REECo Maintenance Compound, Area 6, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE), National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to install a 26.45-mile-long 138-kilovolt (kV) transmission line on the Nevada National Security Site (NNSS) in Nye County, Nevada. This new transmission line will upgrade the electrical transmission system and provide reliable power between Mercury Switching Station in Area 23 and the U1a Facility in Area 1. The proposed upgrade to the power transmission system constitutes an undertaking subject to review under Section 106 of the National Historic Preservation Act (NHPA) (54 United States Code [USC] § 306101) and its implementing regulations, 36 Code of Federal Regulations (CFR) Part 800. A portion of this new transmission line will cross the western perimeter of the Reynolds Electrical and Engineering Company (REECo) Maintenance Compound located in Area 6 of the NNSS. This compound with its trade shops, storage sheds, and yards served as a general construction facility that supported nuclear testing activities on the NNSS from 1967 to 1992. Although three architectural resources in the compound have previously been recorded and evaluated for the National Register of Historic Places (NRHP), other resources within it have not, nor has the compound been recorded and evaluated as a potential district. The State Historic Preservation Officer (SHPO) concurred with NNSA/NFO’s determination that the unevaluated REECo Maintenance Compound will be adversely affected by the proposed undertaking (Reed 2021). The NNSA/NFO, in consultation with the SHPO, then developed the Memorandum of Agreement DE-GM58-22NA25553 between the U.S. Department of Energy and the Nevada State Historic Preservation Officer Regarding Installation of a 138-kilovolt Transmission Line from the Mercury Switching Station to the U1a Facility and the Removal of the Historic 138-kilovolt Transmission Line from the Mercury Switching Station to the U1a Facility in Areas 1, 3, 5, 6, and 23 of the Nevada National Security Site, Nye County, hereafter referred to as the MOA. This architectural survey report was prepared in accordance with MOA Stipulation III.B. It describes the origins, history, layout, and functions of the REECo Maintenance Compound during the Cold War and identifies contributing and noncontributing resources. The report defines a district boundary based on archival research and the field survey and concludes with an appendix that presents digital color images of the compound with descriptions and a map key showing image viewpoints and directions. Although none of the architectural resources are recommended individually eligible, the district evaluation concludes the REECo Maintenance Compound is eligible as a historic district for listing in the NRHP under the Secretary of the Interior’s Significance Criteria A and C at the local level. The historic district retains all seven aspects of integrity and conveys its significance under the abovementioned criteria.

138 kV↗

Synthesis and Observation of Emergent Phenomena in Epitaxial Heusler Compound Heterostructures

The proposal was on the synthesis and observation of emergent phenomena in epitaxial Heusler compound heterostructures. The large range of properties and number of Heusler compounds opens up a wide number of potential compounds that will exhibit emergent phenomena. The similarity, large range of relatively inexpensive, large area, high crystal quality, III-V bulk substrates, lattice parameters and the ability to tune the lattice parameters through ternary or quaternary III-V compound semiconductor epitaxial growth, makes III-V semiconductors an ideal choice for substrates for epitaxial growth of Heusler compounds. A number of half Heusler compounds have been predicted to exhibit band inversion, making them topological and are therefore expected to exhibit spin-momentum locked topological surface states with linear dispersion. Others are predicted to be semimetals with Weyl points and others semiconducting and magnetic. During the course of this grant, emphasis has been on investigating Heusler compounds with emergent phenomena and demonstrating the ability to tune their properties through alloying and strain. We have grown toplogical semimetal (PtLuSb, PtMnBi), Weyl (Co 2 MnAl, Co 2 TiGe), half metal (PtMnSb, Co 2 MnSi, Co 2 MnAl x Si 1-x , Co2FeAl), and semiconducting (CoTiSb, NiTiSn) and tuned their properties through alloying and epitaxial strain. We also investigated the closely related materials of rare-earth monopnictide, some of which have also been predicted to be topological. During the attempts to grow the PtMnBi, it was discovered that Bi, another predicted topological material when ultrathin, could be grown epitaxially on InSb, results for which are also reported here. The main focus for this effort has been on using variable photon energy and spin-dependent angle resolved photoemission (ARPES) to determine bulk band structure and surface states of pristine epitaxial films grown on III-V semiconductor and MgO substrates and correlate results with theory and transport measurements. Theory has been critical to interpretation of experimental results and has been essential in guiding experiments. The research benefited from several strong collaborations between the PIs and the beamline scientists at the Advanced Light Source at Lawrence Berkeley Laboratory, the Stanford Linear Accelerator Center (SLAC) at Stanford and at the Max Lab at Lund University in Sweden. The strong experiment - theory collaboration between the PI’s groups, the Palmstrøm group at UCSB and the Janotti group at the University of Delaware, has been critical for interpreting the experimental ARPES and magnetotransport measurements results and making predictions to guide experiments. Weekly interactive Zoom meetings made this work well. A collaboration between the Palmstrøm group and Dr. Alexei Fedorov at the Advanced Light Source (ALS) resulted in significant modifications to his end chamber to accommodate the vacuum suitcase that was designed and constructed in the Palmstrøm group at UCSB. In collaboration with beamline scientists, Drs. Makoto Hashimoto and Donghui Lu at SLAC, Palmstrøm made modifications to the vacuum suitcase and developed special sample holders that allowed samples to be grown in the Palmstrøm MBE systems at UCSB and transported in the UHV vacuum suitcase to SLAC for ARPES measurements. The development of the vacuum suitcase was essential for this grant as it has allowed variable photon energies to be used to identify surface versus bulk states on samples that could not be capped and decapped using As- or Sb-capping layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Projected increase in compound dry and hot events over global land areas

Abstract Under global warming, dry and hot events have been increasing in recent decades and are projected to increase in the future across global land areas. The impacts of compound dry and hot events may lead to increased stress to the natural and human systems than separate dry or hot events. Thus, quantitative assessments of global land areas affected by these compound events are needed to understand their risks. This study focuses on the variation in global land and cropland areas affected by compound dry and hot events for both historical and future periods using observations from Climatic Research Unit (CRU) and simulations from Coupled Model Intercomparison Project Phase 5 (CMIP5) climate models. Based on historical observations and simulations, a substantial increase in the spatial extent of these compound events was detected, especially since the 1980s. Climate model projections under the Representative Concentration Pathway (RCP) 8.5 scenario reveal that both global land and cropland areas affected by compound dry and hot events will increase to approximately 1.7–1.8 times by the end of the 21st century. Based on different thresholds of compound events, the spatial extent of global land areas during the June–July–August (December–January–February) season will increase by 12.38–17.20% (7.83–11.19%) in 2050–2099 relative to that in 1950–1999, and the spatial extent of global cropland areas will increase by 14.69–19.63% (9.60–14.48%). The increase in areas affected by compound dry and hot events may lead to more losses in different sectors in the future and more efforts are needed to cope with their potential impacts.

Wu, Xinying↗

The crystal and coordination chemistry of neptunium in all its oxidation states: An expanded structural hierarchy of neptunium compounds

We report structures of 388 neptunium-bearing crystal structures are sorted into an expanded structural hierarchy and examined. The majority of structures contain Np(V) (149), Np(VI) (99), or Np(IV) (91) whereas structures containing Np(II), Np(III), Np(VII), or more than one oxidation state are rare. Coordination geometry of Np(V) and Np(VI) compounds is dominated by the approximately linear neptunyl cation. Actinyl–actinyl interactions (AAIs) are most prevalent in Np(V) compounds and are observed in 48% of these extended structures. Prismatic coordination geometries are commonly observed in Np(IV) compounds. Np(III) organometallic complexes display a variety of coordination modes. Coordination chemistry of Np(VII) compounds is dominated by the tetra-oxido core. Updated average bond length values are provided for Np(IV), Np(V), Np(VI), and Np(VII) compounds and updated bond valence parameters for Np(IV) are reported. A graphical notation system for neptunyl structures coordinated by organic ligands was developed to facilitate discussion and identify similarities between neptunyl compounds coordinated by oxyanions and neptunyl compounds coordinated by organic ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reactivity of [Tism Pr i Benz ]MgH and [Tism Pr i Benz ]MgMe towards Carbonyl Compounds: Access to Terminal Alkoxide and Enolate Complexes

The hydride and methyl compounds [Tism Pr i Benz ]MgH and [Tism Pr i Benz ]MgMe undergo insertion of the carbonyl moieties of non-enolizable aldehydes and ketones such as PhCHO and Ph 2 CO into the Mg–H and Mg–Me bonds to form alkoxide compounds, namely [Tism Pr i Benz ]MgOCH 2 Ph, [Tism Pr i Benz ]MgOCHPh 2 , [Tism Pr i Benz ]MgMOCH(Me)Ph and [Tism Pr i Benz ]MgOCMePh 2 . In contrast to the insertion of the carbonyl moiety, the reactions of the enolizable ketones Me 2 CO and PhC(O)Me with [Tism Pr i Benz ]MgMe afford the enolate complexes, [Tism Pr i Benz ]MgOC(Me)=CH 2 and [Tism Pr i Benz ]MgOC(Ph)=CH 2 . The formation of [Tism Pr i Benz ]MgOC(Me)=CH 2 is of note because methyl Grignard reagents preferentially react with acetone to form t-butoxide derivatives. The hydride compound, [Tism Pr i Benz ]MgH, also reacts with acetone to yield the enolate compound, [Tism Pr i Benz ]MgOC(Me)=CH 2 , but while the overall transformation is similar to that of the methyl derivative, [Tism Pr i Benz ]MgMe, the enolate compound is not the initially formed product. Specifically, acetone undergoes preferential insertion into the Mg–H bond to generate the corresponding alkoxide, [Tism Pr i Benz ]MgOPr i , which subsequently converts to the respective enolate in the presence of excess acetone. Furthermore, the relative ability of the hydride and methyl compounds to undergo insertion of carbonyl compounds into the Mg–H and Mg–Me bonds has been addressed computationally, which indicates that the barrier for insertion of the carbonyl group into the Mg–H bond is lower than that for insertion into the Mg–Me bond. The molecular structures of [Tism Pr i Benz ]MgOCH 2 Ph, [Tism Pr i Benz ]MgOCHPh 2 , [Tism Pr i Benz ]MgOCMePh 2 , [Tism Pr i Benz ]MgOC(Me)=CH 2 and [Tism Pr i Benz ]MgOC(Ph)=CH 2 have been determined by X-ray diffraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Structurally Diverse Compound Screening Library to Identify Substrates for Diamine, Polyamine, and Related Acetyltransferases

Spermidine/spermine N-acetyltransferases (SSATs) and other types of polyamine acetyltransferases (PAATs) acetylate diamines and/or polyamines. These enzymes are evolutionarily related and belong to the Gcn5-related N-acetyltransferase (GNAT) superfamily, yet we lack a fundamental understanding of their substrate specificity and/or promiscuity toward different compounds. Many of these enzymes are known or are predicted to acetylate polyamines, but in the cell there are other types of compounds that contain moieties derived from polyamines that may be the native substrates for these enzymes. To learn more about the identity of substrates that are acetylated, we selected and screened 17 different GNAT enzymes for activity toward a set of structurally diverse compounds that contained different types of amine moieties (e.g., aminopropyl, aminobutyl, etc.). These compounds included diamines, triamines, and polyamines containing primary amino groups, and they had structural diversity with variation of the chain length and presence or absence of internal amino groups and other functional groups. We found 12 of the 17 enzymes acetylated at least one of the compounds. Some enzymes were selective toward acetylating only one compound while others exhibited substrate promiscuity toward numerous compounds. Our experimental results ultimately allowed us to pinpoint specific substrates that could be further investigated to more fully understand substrate specificity versus promiscuity of GNAT enzymes and the role of acetylated small molecules in cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Compounding Uncertainties in Economic and Population Growth Increase Tail Risks for Relevant Outcomes Across Sectors

Understanding the long-term effects of population and GDP changes requires a multisectoral and regional understanding of the coupled human-Earth system, as the long-term evolution of this coupled system is influenced by human decisions and the Earth system. This study investigates the impact of compounding economic and population growth uncertainties on long-term multisectoral outcomes. We use the Global Change Analysis Model (GCAM) to explore the influence of compounding and feedback between future GDP and population growth on four key sectors: final energy consumption, water withdrawal, staple food prices, and CO 2 emissions. The results show that uncertainties in GDP and population compound, resulting in a magnification of tail risks for outcomes across sectors and regions. Compounding uncertainties significantly impact metrics such as CO 2 emissions and final energy consumption, particularly at the upper tail at both global and regional levels. However, the impact of staple food prices and water withdrawal depends on regional factors. Additionally, an alternative low-carbon transition scenario could compound uncertainties and increase tail risk, particularly in staple food prices, highlighting the influence of emergent constraints on land availability and food-energy competition for land use. The findings underscore the importance of considering and adequately accounting for compounding uncertainties in key drivers of multisectoral systems to enhance our comprehensive understanding of the complex nature of multisectoral systems. The paper provides valuable insights into the potential implications of compounding uncertainties.

54 ENVIRONMENTAL SCIENCES↗

Synthesis and structure of carbon-doped H 3 S compounds at high pressure

Understanding of recently reported putative close-to-room-temperature superconductivity in C-S-H compounds at 267 GPa demands a reproducible synthesis protocol as well as knowledge of the compounds' structure and composition. Here, we synthesized C-S-H compounds with various carbon compositions at high pressures from elemental carbon C and methane CH 4 , sulfur S, and molecular hydrogen H 2 . Here, we focus on compounds synthesized using methane as these allow a straightforward determination of their structure and composition by combining single-crystal x-ray diffraction and Raman spectroscopy. We applied a two-stage synthesis of [(CH 4 ) x (H 2 S) (1-x) ] 2 H 2 compounds with various compositions by first reacting sulfur and mixed methane-hydrogen fluids and forming CH 4 -doped H 2 S crystals at 0.5-3 GPa and then by growing single crystals of the desired hydrogen-rich compound. Raman spectroscopy applied to this material shows the presence of CH 4 molecules incorporated into the lattice and allows the determination of the CH 4 content, while single-crystal x-ray diffraction results suggest that the methane molecules substitute H 2 S molecules. The structural behavior of these compounds is very similar to the previously investigated methane-free crystals demonstrating a transition from Al 2 Cu type I4/mcm molecular crystal to a modulated molecular structure at 20-30 GPa and back to the same basic I4/mcm structure in an extended modification with greatly modified Raman spectra. This latter phase demonstrates a distortion into a Pnma structure at 132-159 GPa and then transforms into a common Im$\bar{3}$m H 3 S phase at higher pressures; however, no structural anomaly is detected near 220 GPa, where a sharp upturn in T c has been reported.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Bacterial volatile organic compound specialists in the phycosphere

Abstract Labile dissolved organic carbon in the surface oceans accounts for about one-fourth of carbon produced through photosynthesis and turns over on average every 3 days, fueling one of the largest engines of microbial heterotrophic production on the planet. Volatile organic compounds are poorly constrained components of dissolved organic carbon. Here, we detected 72 m/z signals, corresponding to unique volatile organic compounds, including petroleum hydrocarbons, totaling ~18.5 nM in the culture medium of a model diatom. In five cocultures with bacteria adapted to grow with this diatom, 1–59 m/z signals were depleted. Two of the most active volatile organic compound consumers, Marinobacter and Roseibium, contained more genes encoding volatile organic compound oxidation proteins, and attached to the diatom, suggesting volatile organic compound specialism. With nanoscale secondary ion mass spectrometry and stable isotope labeling, we confirmed that Marinobacter incorporated carbon from benzene, one of the depleted m/z signals detected in the co-culture. Diatom gross carbon production increased by up to 29% in the presence of volatile organic compound consumers, indicating that volatile organic compound consumption by heterotrophic bacteria in the phycosphere—a region of rapid organic carbon oxidation that surrounds phytoplankton cells—could impact global rates of gross primary production.

Environmental Sciences & Ecology↗

Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling

The over 60 years old Rashba-Dresselhaus effect predicts spin-orbit coupling (SOC) induced momentum-dependent spin splitting and spin polarization in materials with noncentrosymmetric structures. Strong SOC induced effects usually require high-atomic number (Z) elements such as rare-earth elements. It has recently been pointed out that antiferromagnets could hold SOC-independent spin splitting and spin polarization. In the present work we develop the spatial and magnetic symmetry conditions enabling such antiferromagnet (AFM)-induced spin splitting, dividing the 1651 magnetic space groups into seven different spin splitting prototypes (SST-1 to SST-7). This analysis places the physics of AFM spin splitting (SST-4) within the broader context of symmetry conditions that enable the more familiar forms of spin splitting, such as ferromagnetic Zeeman effect (SST-5), nonmagnetic no spin splitting (SST-6), and the nonmagnetic Rashba and Dresselhaus effects (SST-7). The AFM-induced spin splitting and spin polarization do not necessarily require breaking of inversion symmetry or the presence of SOC, hence can exist even in centrosymmetric, low-Z light element compounds, considerably broadening the material base for spin manipulations. We use the “inverse design” approach of first formulating the target property (here, spin splitting in low-Z compounds not restricted to low symmetry structures), then derive the enabling physical design principles—the magnetic symmetry conditions—to search realizable compounds that satisfy these a priori design principles. This process uncovers 422 magnetic space groups (160 centrosymmetric and 262 noncentrosymmetric) that could hold AFM-induced, SOC-independent spin splitting and spin polarization. We then search for stable compounds following such enabling symmetries. We investigate the electronic and spin structures of some selected prototype compounds by density functional theory (DFT) and find spin textures that are different than the traditional Rashba-Dresselhaus patterns and exist even in the absence of SOC effect. We provide the DFT results for all antiferromagnetic spin splitting prototypes (SST-1, SST-2, SST-3, SST-4), and concentrate on two limits of SST-4 that are particularly unusual: When spin splitting is momentum dependent (just like the Rashba effect) but is enabled in antiferromagnets even in the absence of SOC in the Hamiltonian. This includes examples of (a) centrosymmetric SST-4A compounds (e.g., orthorhombic LaMnO 3 illustrating collinear AFM, as well as cubic NiS 2 illustrating noncollinear AFM) and (b) noncentrosymmetric SST-4B compounds (e.g., rhombohedral MnTiO 3 illustrating collinear AFM and hexagonal ScMnO 3 illustrating noncollinear AFM). The symmetry design principles outlined here, along with their transformation into an inverse design material search approach and DFT verification, could open the way to their experimental examination.

36 MATERIALS SCIENCE↗

Statistics on magnetic properties of Co compounds: A database-driven method for discovering Co-based ferromagnets

The search for new ferromagnetic compounds is often targeted at known structure families, particularly those containing iron, cobalt, and manganese. Here, we propose a method to expand this search to lesser-known structure types, using a database of experimental Curie and Néel temperatures. This study, in particular, illustrates the case of compounds containing the element cobalt, and we demonstrate how the use of such a database can lead to the discovery of ferromagnetic materials that had previously been overlooked. We report statistics from a literature survey of the magnetic properties of Co-based compounds with more than 33 at. % Co. We classify more than 13 000 compounds by structure type, cobalt content, and magnetic ground state. From these data, compounds TaCo 2 Ga, La 6 Co 13 Bi, and Nd 2 Co 3 were identified as potential ferromagnets, and we confirm their ferromagnetic ordering theoretically via first-principles calculations and experimentally via synthesis and characterization measurements. In addition, the analysis is focused on the collection of data trends and discovery of ferromagnetic materials with easy-axis magnetic anisotropy. Both known ferromagnetic materials with unknown magnetic anisotropy, and unstudied compounds were considered. From the subset of known ferromagnets with unknown anisotropy, the compound Co 2 Mg was synthesized, characterized, and determined to have easy-axis magnetic anisotropy at room temperature.

36 MATERIALS SCIENCE↗

In Vitro Antimicrobial Activity of Volatile Compounds from the Lichen Pseudevernia furfuracea (L.) Zopf. Against Multidrug-Resistant Bacteria and Fish Pathogens

Lichens are symbiotic organisms with unique secondary metabolism. Various metabolites from lichens have shown antimicrobial activity. Nevertheless, very few studies have investigated the antimicrobial potential of the volatile compounds they produce. This study investigates the chemical composition and antimicrobial properties of volatile compounds from Pseudevernia furfuracea collected in two regions of Morocco. Hydrodistillation was used to obtain volatile compounds from samples collected in the High Atlas and Middle Atlas. Gas chromatography–mass spectrometry (GC-MS) analysis identified phenolic cyclic compounds as the primary constituents, with atraric acid and chloroatranol being the most abundant. Additionally, eight compounds were detected in lichens for the first time. The antimicrobial activity of these compounds was assessed using disc diffusion and broth microdilution methods. Both samples demonstrated significant antimicrobial effects against multidrug-resistant human bacteria, reference microorganisms, fish pathogens, and Candida albicans, with minimum inhibitory concentrations (MICs) ranging from 1000 µg/mL to 31.25 µg/mL. This study provides the first report on the volatile compounds from Pseudevernia furfuracea and their antimicrobial effects, particularly against fish pathogens, suggesting their potential as novel antimicrobial agents for human and veterinary use. Further research is warranted to explore these findings in more detail.

Essadki, Yasser (ORCID:0009000648460075)↗

Antifungal and Phytotoxic Activities of Isolated Compounds from Helietta parvifolia Stems

The identification of natural and environmentally friendly pesticides is a key area of interest for the agrochemical industry, with many potentially active compounds being sourced from numerous plant species. In this study, we report the bioassay-guided isolation and identification of phytotoxic and antifungal compounds from the ethyl acetate extract of Helietta parvifolia stems. We identified eight compounds, consisting of two coumarins and six alkaloids. Among these, a new alkaloid, 2-hydroxy-3,6,7-trimethoxyquinoline-4-carbaldehyde (6), was elucidated, along with seven known compounds. The phytotoxicity of purified compounds was evaluated, and chalepin (4) was active against Agrostis stolonifera at 1 mM with 50% inhibition of seed germination and it reduced Lemna pausicotata (duckweed) growth by 50% (IC50) at 168 μM. Additionally, we evaluated the antifungal activity against the fungal plant pathogen Colletotrichum fragariae using a thin-layer chromatography bioautography assay, which revealed that three isolated furoquinoline alkaloids (flindersiamine (3), kokusagenine (7), and maculine (8)) among the isolated compounds had the strongest inhibitory effects on the growth of C. fragariae at all tested concentrations. Our results indicate that these active natural compounds, i.e., (3), (4), (7), and (8), could be scaffolds for the production of more active pesticides with better physicochemical properties.

59 BASIC BIOLOGICAL SCIENCES↗