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The mechanisms underlying the dynamic remodelling of cellular membrane phospholipids to prevent phospholipid peroxidation-induced membrane damage and evade ferroptosis, a non-apoptotic form of cell death driven by iron-dependent lipid peroxidation, remain poorly understood. Here we show that lysophosphatidylcholine acyltransferase 1 (LPCAT1) plays a critical role in ferroptosis resistance by increasing membrane phospholipid saturation via the Lands cycle, thereby reducing membrane levels of polyunsaturated fatty acids, protecting cells from phospholipid peroxidation-induced membrane damage and inhibiting ferroptosis. Furthermore, the enhanced in vivo tumour-forming capability of tumour cells is closely associated with the upregulation of LPCAT1 and emergence of a ferroptosis-resistant state. Combining LPCAT1 inhibition with a ferroptosis inducer synergistically triggers ferroptosis and suppresses tumour growth. Therefore, our results unveil a plausible role for LPCAT1 in evading ferroptosis and suggest it as a promising target for clinical intervention in human cancer.

Serine/arginine-rich splicing factor 7(SRSF7), a known splicing factor, has been revealed to play oncogenic roles in multiple cancers. However, the mechanisms underlying its oncogenic roles have not been well addressed. Here, based on N6-methyladenosine (m6A) co-methylation network analysis across diverse cell lines, we find that the gene expression of SRSF7is positively correlated with glioblastoma(GBM) cell-specific m6A methylation. We then indicate that SRSF7 is a novel m6A regulator, which specifically facilitates the m6A methylation near its binding sites on the mRNAs involved in cell proliferation and migration, through recruiting the methyltransferase complex. Moreover, SRSF7 promotes the proliferation and migration of GBM cells largely dependent on the presence of the m6A methyltransferase. The two m6A sites on the mRNA for PDZ-binding kinase(PBK) are regulated by SRSF7 and partially mediate the effects of SRSF7 in GBM cells through recognition by insulin-like growth factor 2 mRNA-binding protein 2 (IGF2BP2). Together, our discovery reveals a novel role of SRSF7 in regulating m6A and validates the presence and functional importance of temporal- and spatial-specific regulation of m6A mediated by RNA-binding proteins (RBPs).

PtCo-based catalyst with high activity, efficiency, and stability towards ORR.

ABSTRACTNumerous viruses manipulate host factors for viral production. We demonstrated that human enterovirus A71 (EVA71), a primary causative agent for hand, foot, and mouth disease (HFMD), increased the level of the DNA damage response (DDR) marker γ-H2AX. DDR is primarily mediated by the ataxia telangiectasia mutated (ATM), ATM and Rad3-related (ATR), or DNA-dependent protein kinase (DNA-PK) pathways. Upregulation of γ-H2AX by EVA71 was dependent on the ATR but not the ATM or DNA-PK pathway. As a nuclear factor, there is no previous evidence of cytoplasmic distribution of γ-H2AX. However, the present findings demonstrated that EVA71 encouraged the localization of γ-H2AX to the cytoplasm. Of note, γ-H2AX formed a complex with structural protein VP3, non-structural protein 3D, and the viral genome. Treatment with an inhibitor or CRISPR/Cas9 technology to decrease or silence the expression of γ-H2AX decreased viral genome replication in host cells; this effect was accompanied by decreased viral protein expression and virions. In animal experiments, caffeine was used to inhibit DDR; the results revealed that caffeine protected neonatal mice from death after infection with EVA71, laying the foundation for new therapeutic applications of caffeine. More importantly, in children with HFMD, γ-H2AX was upregulated in peripheral blood lymphocytes. The consistent in vitroand in vivodata on γ-H2AX from this study suggested that caffeine or other inhibitors of DDR might be novel therapeutic agents for HFMD.

Terminal olefins are important building blocks for the industry of biofuels, oligomers, and lubricants production. The industrial processes for production of olefins involving oligomerizationofethylene or cracking of petrochemical waxes have several flaws including low yield and high cost in product separation. Cross-metathesis of bio-derived unsaturated fatty esters and olefins with ethylene (ethenolysis), allows the conversion of sustainable waste biomass to various renewable olefins with much safer, less toxic, sustainable, and zero-CO2emission processes. To our best knowledge, however, a comprehensive summary of key advances in this field (since 2017) is yet to be available, particularly on molecular features of homogeneous and heterogeneous catalysts. This paper presents a critical review on molecular structures of metal complex and oxide catalysts for ethenolysis of olefins and oleochemicals. The influence of cationic centers, coordination conditions, nature of ligands, operating conditions on catalyst performances will be systematically discussed along with relevant reaction mechanism. The key challenges for rational design of coordinated cationic hybrids have been summarized, which will provide insights to technological advancement of large-scale production of oleochemical-derived olefins.

The preparation, structure–performance relationship of various of PtCu–based multimetallic alloys with excellent performance for the MOR and ORR applied in energy conversion systems.

RBOE is a new type of DNAN-based high-energy melt-cast mixed explosive, whose safety under thermal stimulation is significantly affected by heating conditions and venting area of the warhead. Based on the thermal decomposition reaction characteristics and combustion characteristics of each component of RBOE explosive, the cook-off calculation models of RBOE warhead before and after ignition were established. In addition, closed and vented warheads were designed, as well as fast and slow cook-off test devices. The cook-off characteristics and thermal safety venting area of RBOE warhead were extensively studied. The results showed that the closed RBOE warhead underwent deflagration reaction under both slow and fast cook-off conditions. The calculation result of the shell wall temperature before slow cook-off ignition response of the warhead was 454.06K, with an error of +1.75% compared to the test result of 462.15K, and the temperature rise rate calculated was in good agreement with the test. The calculated ignition time of RBOE warhead under fast cook-off was 161s, with an error of + 8.8% compared to the test result of 148 s, which verified the accuracy of cook-off model of RBOE warhead before ignition. According to the cook-off calculation model of the warhead after ignition and cook-off test of the vented warhead, it was determined that the thermal safety venting area was 1124.61 mm2for fast cook-off and 530.66 mm2for slow cook-off, effectively preventing the reaction of warhead above combustion. Therefore, this study provides a scientific basis for the thermal safety design and evaluation of insensitive warheads.

Supplemental Digital Content is available in the text.After following 141 children with likely asymptomatic congenital cytomegalovirus infection in a highly immune population in China, four children (2.8%) were found to have late-onset hearing loss. No maternal or childhood factors, except higher saliva cytomegalovirus viral load at birth (P= 0.03), were associated with increased risk of developing a hearing loss.

Adipic acid is a dicarboxylic acid of great industrial importance, mainly used in the production of nylon-6,6 and polyurethane. The use of nitric acid as an oxidant in the industrial production of adipic acid poses significant carbon footprint to the environment. Clean adipic acid synthesis methods using a heterogeneous catalyst with H2O2as oxidant and water as solvent have potential advantages of low catalyst cost, easy synthesis and recovery, cleanness and environmental protection. In this work, hexagonal mesoporous silicate materials were synthesized by a sol–gel method and evaluated for cyclohexanol/cyclohexanone oxidation to adipic acid. The physical and chemical properties of Fe-HMS were characterized by XRD, HR-TEM, BET and UV–Vis. The experimental results showed that Fe-HMS materials show pore sizes ranging from 2–3 nm. W- and Mo-based polyoxometalates were also evaluated and compared to the Fe-based HMS catalysts. To improve the adipic acid yield, the influence of the transition metal as well as the effect of metal loading, reaction temperature and catalyst amount on the catalytic performances of Fe-HMS have been investigated in details. When Si/Fe atomic ratio = 100, Fe-HMS catalyst shows the highest activity, with a cyclohexanone conversion of 92.3% and adipic acid selectivity of 29.4%. The reaction pathway of cyclohexanone oxidation was further proposed based on experimental data.

Newcastle disease is a kind of avian infectious disease caused by Newcastle disease virus (NDV). The virulence of NDV is dependent mainly on the fusion (F) protein and hemagglutinin-neuraminidase (HN) protein. The genomes of 2 viruses, NDV-Blackbird and NDV-Dove, are 99.9% similar, while NDV-Blackbird is a velogenic virus, and NDV-Dove is a lentogenic virus. Further analysis revealed that the F proteins of the 2 strains were identical, and only 5 amino acid sites on the HN proteins were inconsistent. Five different HN mutant plasmids were constructed and analyzed in this study. The results showed that the mutation F110L caused a significant increase in fusion-promotion activity caused by an increase in neuraminidase activity. Because of the increase in receptor-binding activity caused by G116R, there was a significant increase in fusion-promotion activity. The mutation G54S resulted in a slight decrease in the fusion-promotion activity caused by a slight decrease in receptor-binding activity. The slight increase in the fusion-promotion activity caused by A469V was associated with a significant increase in neuraminidase activity. Therefore, the amino acids L110 and R116 played a key role in determining the virulence difference between NDV-Blackbird and NDV-Dove, which could lay a foundation for illuminating the virulence differences of NDV strains, as well as the development of attenuated vaccines.

ABSTRACTBrevinin-GR23 (B-GR23) was a brevinin-2 like antimicrobial peptide, which had antimicrobial activity against Staphylococcus aureuswith minimum inhibitory concentration (MIC) of 16 μM. B-GR23 increased the bacterial membrane permeation, leading to the damage of membrane integrity and the leakage of genomic DNA, then causing the cell death. The peptide nearly inhibited all plantonic bacteria to start the initial attachment of biofilm at the concentration of 1 × MIC. Whereas the disruption rates on immature and mature biofilm decreased from 60% to 20%. B-GR23 reduced the production of extracellular polysaccharides (EPS) in the planktonic growth of S. aureus, which is a crucial structure of biofilm formation. B-GR23 with the concentration of ½ × MIC inhibited 50% water-soluble EPS, and 48% water-insoluble EPS, which contributed to the antibiofilm activity. B-GR23 had no significant toxicity to human blood cells under-tested concentration (200 μM), making it a potential template for designing antimicrobial peptides.

Abstract

•Systematic summary of regulated per- and polyflfluoroalkyl substances, their alternatives and precursors.•Measures improving sensitivity related to blanks, reagent and solid phase extraction methods.•Factors affecting the instrumental performance including sensitivity, separation and ionization efficiency.•Shortcomings of the technique of liquid liquid chromatography-tandem mass spectrometry and prospects.

Identifying the temporal and spatial characteristics of highly pathogenic avian influenza (HPAI) outbreaks is very important for developing effective and appropriate countermeasures against HPAI and promoting sustainable development in the poultry industry. This study aimed to analyze four aspects of the temporal and spatial characteristics of HPAI outbreaks in China, including the frequency of HPAI outbreaks, numbers of dead animals (died or culled), types of HPAI viruses, and species of infected animals. Temporal characteristics showed that the frequency of HPAI outbreaks decreased and then increased, with some years deviating from the main trend in 2004 to 2010 and 2011 to 2015, while the largest number of dead animals due to HPAI outbreaks was in 2005. During 2004 to 2015, HPAI H5N1 was the major type of HPAI virus, and chickens had the greatest risk of being infected with HPAI, followed by ducks and geese. The HPAI outbreaks had obvious seasonal effects clustered in January to February, June, and November. Spatial characteristics revealed that outbreaks were more frequent in Xinjiang, Hubei, and Guangdong but caused a larger number of dead animals in Liaoning and Shanxi. HPAI H5N1 appeared in 25 provinces, while HPAI H5N2 was mainly localized in Hebei and Jiangsu, and HPAI H5N6 occurred in Heilongjiang, Jiangsu, Hunan, and Guangdong. HPAI viruses were most frequently detected in chickens and wild birds in northern China, while the majority of HPAI infections were identified in chickens, ducks, and geese in southern China. Regionally, HPAI outbreaks were most frequent in the western region but resulted in larger number of animals dying or being culled in the eastern region. These findings could provide a new understanding of the distributional characteristics of HPAI outbreaks and offer prospects for better prevention and control strategies.

ABSTRACTDnaJ proteins are key molecular chaperones that act as a part of the stress response to stabilize plant proteins, thereby maintaining protein homeostasis under stressful conditions. Herein we used transgenic plants to explore the role of the tomato (Solanum lycopersicum) SlDnaJ20 chloroplast DnaJ protein in to the resistance of these proteins to cold. When chilled, transgenic plants exhibited superior cold resistance, with reduced growth inhibition and cellular damage and increased fresh mass and chlorophyll content relative to control. These transgenic plants further exhibited increased Fv/Fm, P700 oxidation, φRo, and δRorelative to control plants under chilling conditions. Under these same cold conditions, these transgenic plants also exhibited higher levels of core proteins in the photosystem I (PSI) and II (PSII) complexes (PsaA and PsaB; D1 and D2) relative to control wild-type plants. Together these results suggested that the overexpression of SlDnaJ20is sufficient to maintain PSI and PSII complex stability and to alleviate associated photoinhibition of these complexes, thereby increasing transgenic plant resistance to cold stress.

Fossil energy shortage will certainly force/motivate human beings to develop renewable energy technologies to alleviate the burden on already strained energy resources and solve other detrimental socioeconomic issues. Fuel cells and metal–air batteries are presumed upon to be promising for future automotive applications. For this to happen, low-cost, earth-abundant electrocatalysts of the oxygen reduction reaction (ORR) at the cathode are urgently desired to replace the precious noble metal (or noble metal-containing) ones to overcome the inherent sluggish kinetics of ORR. Sweet potato vines are harvested after the tubers are consumed and most of them have been ignored except for a limited use as an alternative supplement on feed intake of livestock and just released to the environment naturally or open incinerated even though they are typically rich in carbon, nitrogen, and sulfur (from threonine, lysine, and sulfur-containing amino acids). China is the leading producer of sweet potato and has an absolutely high proportion of the annual world׳s production. Herein, this work presents the cost-effective synthesis of carbon materials as highly durable ORR electrocatalyst, produced by carbonizing the wasted sweet potato vines. The absence of any activation, reasonable in-situ nitrogen and sulfur doping, porous graphitic structure along with a high surface area and excellent conductivity contribute to a superior electrocatalytic ORR activity, demonstrating a hopeful alternative for commercial Pt/C catalyst in fuel cells in terms of electrocatalytic activity, selectivity, and especially durability. Density functional theory calculations support this result. Furthermore, the specific capacitance of the as-prepared heteroatoms-doped porous carbon material is as high as 265Fg−1, with a superior cycling stability for electric double-layer supercapacitor at a current density of 1Ag−1after 10,000 cycles, suggesting that it has a promising potential for wide applications in the field of energy storage devices. This smart transformation of organic-rich biowaste not only settles the handling issue, but also creates value-added carbon materials from the natural discard.

Shigella flexneri is the major Shigella species that causes diarrheal disease in developing countries. It is further subdivided into 15 serotypes based on O-antigen structure. Serotyping of S. flexneri is important for epidemiological purposes. In this study, we developed a multiplex PCR assay targeting the O-antigen synthesis gene wzx and the O-antigen modification genes gtrI, gtrIC, gtrII, oac, gtrIV, gtrV, and gtrX for molecular serotyping of S. flexneri. The multiplex PCR assay contained eight sets of specific PCRs in a single tube and can identify 14 of the 15 serotypes (the exception being serotype Xv) of S. flexneri recognized thus far. A nearly perfect concordance (97.8%) between multiplex PCR assay and slide agglutination was observed when 358 S. flexneri strains of various serotypes were analyzed, except that 8 strains were carrying additional cryptic and/or defective serotype-specific genes. The multiplex PCR assay provides a rapid and specific method for the serotype identification of S. flexneri.

Magnetite nanoparticles were fabricated using a biopolymer (sodium alginate)-assisted route via redox-based hydrothermal method using FeCl 3·6H 2O and urea as the starting materials. The morphology, composition, and phase structure of as-prepared powders were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The results show that biopolymer plays dual roles, reduction, and stabilization, in the formation of the products. This method can be easily controlled and is expected to be applicable for the preparation of other metal oxides. The sample demonstrated a typical ferromagnetic behavior from a direct current SQUID magnetometer (Quantum Design MPMS).

This paper presents a hydrothermal method for the synthesis and stabilization of gold nanodisks with a preferential growth direction along the (111) plane inside environmentally-besign sodium alginate sol by a one-step strategy without additional reducing agent. This is carried out by transferring a sodium alginate/HAuCl4 aqueous solution into a stainless steel autoclave with a Teflon liner and heating in an oven at 100°C for 30 h. Field emission scanning electron microscopy observation indicates that the gold nanodisks are predominantly hexagonal shape with micrometer-scale in diameter. Transmission electron microscope, selected area electron diffraction, and Xray diffraction analyses show that the gold nanodisks grow preferentially along the Au (111) plane. Some influential factors on the growth of gold nanodisks are discussed. The results suggest that the reactants concentrations and reaction time are crucial to the formation of gold nanodisks and their growth mechanism is tentatively explained.

Mitochondrial sequences (2,379 bp) from cytochrome b, ND3, 12s and 16s rRNA were analyzed in order to reconstruct the phylogenetic relationships within the yuhinas (Yuhina), including the chestnut-faced babbler Stachyris whiteheadiwhich is endemic to the Philippines, the Japanese white-eye Zosterops japonicus, the chestnut-flanked white-eye Z.erythropleurus, and the oriental white-eye Z. palpebrosus. The results showed strong support for the idea that S.whiteheadiand three white-eye species form a clade embedded within the Yuhinaclade. The robustness of theYuhina/Philippine Stachyris/Zosteropsclade rejected the validity of the monotypic genus Staphida, which was proposed for the striated yuhina Yuhina castanicepsbased on its peculiar morphological traits. Sister group relationships between the striped-throated yuhina Yuhina gularisand the rufous-vented yuhina Yuhina occipitalisand between the whiskered yuhina Yuhina flavicollisand the white-naped yuhina Yuhina bakeriwere discovered. The sympatric patterns of the above two sister groups in the Himalayas is most likely due to secondary contact. The molecular phylogeny also suggests that crestlessness was derived just once for the Zosterops/Philippine Stachyrisclade. The Zosterops/Philippine Stachyrisclade in our study also implies that an ancestor of Zosterops/Philippine Stachyrisderived the ability to disperse over long distances, so that it could fly over the sea and arrive at the Philippines.

The dielectric properties at high frequencies and infrared spectra of pure, aluminum, and nitrogen-doped SiC nanopowders have been investigated. The powders were prepared by a sol-gel process. Dielectric constants ( ε ′) and dielectric loss tangents (tan δ ) were measured within the microwave frequency range from 4 to18 GHz. Both ε ′ and tan δ of pure SiC nanopowder are much higher ( ε ′=40-50, tan δ =0.6-0.7) than for the doped ones over the frequency range. The dielectric parameters decreased with increasing aluminum and nitrogen contents. Infrared (IR) spectra were measured in the range from 500 to 4000 cm, showing that the background of pure SiC nanopowder is also much higher than for the doped ones. The possible mechanisms of these promising features of undoped SiC nanopowder are discussed.

A novel in-situ preparation technique has been developed for selective reaction in solid solution. A thermodynamic approach was employed to analyze the selective nitridation conditions of the (Zr,Ti)O₂ solid solution system and to define the temperature range of the selective nitridation. Tetragonal zirconia containing titanium nitride powder was synthesized by carbothermal reduction under a nitrogen atmosphere in the selected temperature range. The influence of reaction temperature on selective nitridation was evaluated by X-ray diffraction. Elemental quantitative analysis showed that the ratio of selective nitridation of titanium oxide reached about 93%. The morphology of the resultant powder was observed by scanning electron microscopy. The average particle size of the powders obtained was found to be in the range 300–400 nm.

We have studied the dynamical effects of a stratified viscosity profile on time-dependent mantle circulations by using a 3D Boussinesq spherical-shell convection model. This particular viscosity profile, taken from the inversion of geoid data, has the distinct feature of having a large viscosity maximum in the middle lower mantle. Surface Rayleigh numbers ranging from 5 × 104 to 8 × 106 have been considered. There are several distinct differences in both the morphologies of the plumes and the sinking currents from constant viscosity models. In a viscously-stratified lower mantle, plumes are formed invariably only after the cold downwelling has reached the bottom. The mean mantle temperature is reduced and this allows for the sinking of very cold material into the deep mantle. The number of upwelling plumes is reduced and the overall circulation is stabilized, with well-organized triple junctions of cold sheets developed. The presence of internal heating increases the number of upwelling plumes and breaks up the network of downwelling sheets. These plumes become larger in size and have a hotter interior because of the nearly stationary character.

We report a novel method of synthesizing multiferroic BiFeO3/Pb(Zr0.52Ti0.48)O3(BFO/PZT) bilayer films based on the use of a high magnetic field. Simultaneously enhanced magnetization and electric polarization were observed at room temperature in the films annealed under an external magnetic field. Compared with the control samples annealed at zero field, the saturated magnetization and double remanent polarization were increased by a factor of 6 at room temperature. These results demonstrate that the strong magnetic annealing method is an alternative way to fabricate high-performance BiFeO3films.

We report a novel method of synthesizing multiferroic BiFeO3/Pb(Zr0.52Ti0.48)O3 (BFO/PZT) bilayer films based on the use of a high magnetic field. Simultaneously enhanced magnetization and electric polarization were observed at room temperature in the films annealed under an external magnetic field. Compared with the control samples annealed at zero field, the saturated magnetization and double remanent polarization were increased by a factor of 6 at room temperature. These results demonstrate that the strong magnetic annealing method is an alternative way to fabricate high-performance BiFeO3 films.

We present 3-D solutions for buoyancy-driven flow with variable viscosity in a spherical shell. A hybrid finite difference and spectral method is used to assess the influence of lateral-viscosity variations (LVV) on the long-wavelength (ℓ = 1–6) observable features of mantle convection: geoid anomalies, topography anomalies and surface velocities. The non-linear coupling of the various spherical harmonic modes is calculated by an interative technique. The density anomalies δp that drive the flow are taken to be proportional to the anomalies of seismic velocity from several tomographic models. Two viscosity models are used: a Newtonian ‘temperature dependent’ model in which the viscosity varies exponentially with δp, and a non-Newtonian model in which the viscosity varies with strain rate. Our calculations show that the effects of LVV on the geoid are of second order relative to those due to changes in radial-viscosity structure. The geoid is hardly affected by LVV if the mantle viscosity is radially uniform, but the effect on the higher order (δ > 3) modes of the geoid can be significant if the viscosity is radially stratified. However, for the models tested neither temperature-dependent viscosity nor non-linear rheology is found to reduce the misfit between the observed and the modelled geoid. Toroidal motion is generated by lateral viscosity differences inferred from the tomography results, but the toroidal-to-poloidal ratio is small (<20 per cent).

Polyrate is a suite of computer programs for the calculation of chemical reaction rates of polyatomic species (including atoms and diatoms as special cases) by variational transition state theory (VTST); conventional transition state theory is also supported. Polyrate can calculate the rate constants for both bimolecular reactions and unimolecular reactions, and it can be applied to reactions in the gas phase, liquid solution phase, or solid state and to reactions at gas–solid interfaces. Polyrate can perform VTST calculations on gas-phase reactions with both tight and loose transition states. For tight transition states it uses the reaction-path (RP) variational transition state theory developed by Garrett and Truhlar, and for loose transition states it uses variable-reaction-coordinate (VRC) variational transition state theory developed by Georgievskii and Klippenstein. The RP methods used for tight transition states are conventional transition state theory, canonical variational transition state theory (CVT), and microcanonical variational transition state theory (μVT) with multidimensional semiclassical approximations for tunneling and nonclassical reflection. For VRC calculations, rate constants may be calculated for canonical or microcanonical ensembles or energy- and total-angular-momentum resolved microcanonical ensembles. Pressure-dependent rate constants for elementary reactions can be computed using system-specific quantum RRK theory (SS-QRRK) with the information obtained from high-pressure-limit VTST calculation as input by using the SS-QRRK utility code. Alternatively, Polyrate 2023 may be interfaced with TUMME 2023 for a master-equation treatment of pressure dependence or to obtain phenomenological rate constants for complex mechanisms. Potential energy surfaces may be analytic functions evaluated by subroutines, or they may be implicit surfaces defined by electronic structure input files or interface subroutines containing energies, gradients, and force constants (Hessians). For the latter, Polyrate can be used in conjunction with various interfaces to electronic structure programs for direct dynamics, and it has routines designed to make such interfacing straightforward. Polyrate supports six options for direct dynamics, namely (i) straight single-level direct dynamics, (ii) zero-order interpolated variational transition state theory (IVTST-0), (iii) first-order interpolated variational transition state theory (IVTST-1), (iv) interpolated variational transition state theory by mapping (IVTST-M), (v) variational transition state theory with interpolated single-point energies (VTST-ISPE), and (vi) variational transition state theory with interpolated optimized corrections (VTST-IOC). Polyrate can handle multistructural and torsional-potential anharmonicity in conjunction with the MSTor program. Polyrate 2023 contains 112 test runs, and 46 of these are for direct dynamics calculations; 85 of the test runs are single-level runs, and 27 are dual-level calculations. Program Title: Polyrate 2023 CPC Library link to program files: https://doi.org/10.17632/vpf3y9cbhf.1 Developer's repository link: https://doi.org/10.5281/zenodo.8213313 Licensing Provisions: Apache-2.0 for the program and CC-BY-4.0 for the manual Programming language: Fortran 90 Does the new version supersede the previous version?: Yes Journal references of previous versions: Comput. Phys. Commun. 47 (1987) 91 [1]; Comput. Phys. Commun. 71 (1992) 235 [2]; Comput. Phys. Commun. 88 (1995) 341 [3]. Nature of problem: Polyrate 2023 can calculate unimolecular and bimolecular chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases) by using variational transition state theory with multidimensional tunneling [4-8] or by conventional transition state theory [9]. The program uses either reaction-path variational transition state theory for tight transition states or variable-reaction-coordinate variational transition state theory for loose transition states. Rate constants may be calculated for canonical or microcanonical ensembles with multidimensional semiclassical approximations for tunneling and nonclassical reflection and for reactions in the gas phase or solid state or at gas–solid interfaces. In addition, rates may be calculated for vibrationally adiabatic and vibrationally diabatic state-selected reactions in which one or more of the vibrational modes is restricted to the ground state or to the first excited state, while the translational, rotational, and remaining vibrational modes are treated thermally [10,11]. The program may also be used to find stationary geometries of reactants, products, and transition states and to calculate reaction paths, Arrhenius parameters, and equilibrium constants. Solution method: Energies, gradients, and Hessians are obtained from analytic potential energy functions or from electronic structure input data, where the input data may be supplied in files or by direct interface to electronic structure codes. A number of methods are available for calculating the reaction path. Nontorsional anharmonicity may be included under the assumption of independent generalized normal modes. Torsional potential anharmonicity and multiple-structure anharmonicity can be included along the reaction path using the formulas of the multi-structural torsional (MS-T) method with one input structure [12-16]. Small-curvature [2,17], large-curvature [18,19], and optimized multidimensional [20,21] semiclassical tunneling methods are available as options to calculate tunneling contributions to transmission coefficients. Pressure-dependent rate constants for elementary reactions can be computed using system-specific quantum Rice–Ramsperger–Kassel theory (SS-QRRK) [22]. Phenomenological rate constants for complex reactions can be obtained in conjunction with the TUMME 2023 program [23-25]. Interfaces to other programs: Polyrate 2023 can run as a standalone program, and many interface options are also available [24], including: CRATE, GAMESSPLUSRATE, GAUSSRATE, JAGUARATE, MC-TINKERRATE, MORATE, MULTILEVELRATE, NWCHEMRATE. Reason for new version: The new version greatly increases the functionality, stability, and accuracy; the code has been cleaned up, and some bugs have been fixed. Summary of revisions: 1. The variable-reaction-coordinate method with either single-faceted or multi-faceted dividing surfaces [26–30] has been implemented for barrierless association reactions and dissociation reactions without an intrinsic barrier, i.e., reactions without a barrier when considered in the downhill direction. This implementation is parallelized using MPI. In calculating the total number of available states for this method, the integration over the projection on the principal axis of the total angular momentum is calculated analytically. The user now has a choice of using the original variational transition state theory based on a reaction path (VTST-RP) or using variational transition state theory based on a variable reaction coordinate (VTST-VRC). 2. Options to carry out VTST-RP calculations with generalized normal modes in curvilinear coordinates, in particular in nonredundant [31–33] or redundant [34] internal coordinates, were added. All standard force constant types (stretches, nondegenerate bends, torsions, and degenerate bends) are available. Curvilinear coordinates are recommended for all calculations based on reaction paths. 3. The number-of-states calculation that is required for microcanonical variational theory (μVT) [35] is now programmed much more efficiently by the extended Beyer-Swinehart method [36,37]. Now there is no significant difference between CVT and μVT as far as computational cost. 4. The improved canonical variational theory (ICVT) option is removed. Whenever one needs a more accurate treatment of the threshold, one can simply use μVT without significantly increasing the computational cost, so there is no longer any motivation for using ICVT. 5. The first-order interpolated variational transition state theory (IVTST-1) method [38], interpolated variational transition state theory by mapping (IVTST-M) [39,40], including a spline-under-tension option, and several variational transition state theory with interpolated corrections (VTST-IC) [40] algorithms were added. IVTST-M allows arbitrary numbers of points along the reaction path and arbitrary numbers of points at which Hessians are computed, and it leads to faster convergence of direct dynamics calculations. VTST-IC methods include variational transition state theory with interpolated single-point energies (VTST-ISPE). 6. Interfaces for direct dynamics were made more convenient. The PTUMME keyword to print an interface file readable by the TUMME 2023 program [23-25] has been added. 7. An option for performing calculations with classical rather than quantal partition functions was added. 8. The code has been modified to calculate wells in the reactant and/or product channels. One can optimize the reactants, the products, and the saddle point in separate runs. Quasi-Newton optimization with BFGS updating [41–44] was added. The eigenvector following (EF) algorithm [45–47] was added for geometry optimization of transition states and other stationary states. 9. The canonical unified statistical model (CUS) [6,48–50] was added. 10. The re-orientation of the dividing surface (RODS) [51,52] and variational reaction path (VRP) [53] algorithms were implemented. These methods allow VTST calculations with larger step sizes. 11. An option was added to perform nonequilibrium solvation calculations [54]. 12. Version 4 of the large-curvature ground state tunneling method (LCG4) [55] was added as the default large-curvature tunneling (LCT) method, and it is now also used in the optimized multidimensional tunneling (OMT) [56] and microcanonical optimized multidimensional (μOMT) [20] tunneling methods. The interpolated algorithm for efficient large-curvature tunneling calculations (ILCT) [6,35] was also added. 13. New WKB vibrational anharmonicity [58,59] capability was added. 14. An option was added to scale the vibrational frequencies [60,61]. 15. A keyword was added to allow users to raise low frequencies to a certain number (e.g., 50 or 100 cm−1) to approximately account for anharmonicity [62,63]. 16. Several separable options for including anharmonicity in hindered internal rotations were added [64]. 17. The single-structure MS-T method [12,14] was added with coupled torsional potentials [16]. This capability is added both for a saddle point and for including torsional anharmonicity along a reaction path. Multi-structural [13] and multi-path [65–67] variational transition state theory calculations can be performed by combining the data from multiple Polyrate 2023 and MSTor outputs. 18. The SS-QRRK code for pressure dependent rate constants [22,68,69] has been included as a utility code. This method can include variational effects, multidimensional tunneling, and various vibrational and torsional anharmonicity options into the computed pressure dependent rate constants and the SS-QRRK microcanonical rate constants. The FE integral for the normalized Boltzmann-weighted number of unimolecular states above the threshold energy can be evaluated via numerical integration instead of using the approximate analytical formula [70]. 19. The standard-state free energy of activation profile is calculated along a reaction path using a standard state of 1 bar rather than an unconventional pressure. 20. The generalized free energy of activation can now be calculated using logarithms of the vibrational partition functions to avoid underflow. 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