Testing standard basis sets for direct ionizations: H+ + H at ELab = 0.1-100 keV.

With the simplest-level electron nuclear dynamics (SLEND) method, we test standard Slater-type-orbital/contracted-Gaussian-functions (STO/CGFs) basis sets for the simulation of direct ionizations (DIs), charge transfers (CTs), and target excitations (TEs) in H+ + H at ELab = 0.1-100 keV. SLEND is a time-dependent, variational, on-the-fly, and nonadiabatic method that treats nuclei and electrons with classical dynamics and a Thouless single-determinantal state, respectively. While previous tests for CTs and TEs exist, this is the first SLEND/STO/CGFs test for challenging DIs. Spin-orbitals with negative/positive energies are treated as bound/unbound states for bound-to-bound (CT and TE) and bound-to-unbound (DI) transitions. SLEND/STO/CGFs simulations correctly reproduce all the features of DIs, CTs and TEs over all the considered impact parameters and energies. SLEND/STO/CGFs simulations correctly predict CT integrals cross-sections (ICSs) over all the considered energies and predict satisfactory DI and TE ICSs within some energy ranges. Strategies to improve SLEND/STO/CGFs for DI predictions are discussed.

Transport properties of indium-alloyed and indium telluride nanostructured bismuth telluride.

Nanostructured thermoelectric materials ideally reduce lattice thermal conductivity without harming the electrical properties. Thus, to truly improve the thermoelectric performance, the quality factor, which is proportional to the weighted mobility divided by the lattice thermal conductivity of the material, must be improved. Precipitates of In2Te3 form in the state-of-the-art Bi2Te3 with crystallographic alignment to the Bi2Te3 structure. Like epitaxy in films, this can be called endotaxy in solids. This natural epitaxy in a 3-dimensional solid is ideally situated to scatter phonons but produces minimal electronic scattering and, therefore, maintains high mobility. Here, we study the effects of In-alloying in Bi2Te3 at high In concentrations (about 4 at%), enough to produce the endotaxial microstructure. It is found that such concentrations of indium in Bi2Te3 significantly alter the electronic structure, reducing the effective mass and weighted mobility so significantly as to effectively destroy the thermoelectric properties even though the lattice thermal conductivity is successfully reduced.

Electron nuclear dynamics of time-dependent symmetry breaking in H+ + H2O at ELab = 28.5-200.0 eV: a prototype for ion cancer therapy reactions.

Following our preceding research [P. M. McLaurin, R. Merritt, J. C. Domínguez, E. S. Teixeira and J. A. Morales, Phys. Chem. Chem. Phys., 2019, 21, 5006], we present an electron nuclear dynamics (END) investigation of H+ + H2O at ELab = 28.5-200.0 eV in conjunction with a computational procedure to induce symmetry breaking during evolution. The investigated system is a computationally feasible prototype to simulate water radiolysis reactions in ion cancer therapy. END is a time-dependent, variational, non-adiabatic, and on-the-fly method, which utilizes classical mechanics for nuclei and a Thouless single-determinantal state for electrons. In this study, a procedure inherent to END introduces low degrees of symmetry breaking into the reactants' restricted Hartree-Fock (RHF) state to induce a higher symmetry breaking during evolution. Specifically, the Thouless exponential operator acting on the RHF reference generates an axial spin density wave (ASDW) state according to Fukutome's analysis of HF symmetry breaking; this state exhibits spatial and spin symmetry breaking. By varying a Thouless parameter, low degrees of symmetry breaking are introduced into ASDW states. After starting the dynamics from those states, higher degrees of symmetry breaking may subsequently emerge as dictated by the END equations without ad hoc interventions. Simulations starting from symmetry-conforming states preserve the symmetry features during dynamics, whereas simulations starting from symmetry-broken states display an upsurge of symmetry breaking once the reactants collide. Present simulations predict three types of reactions: (I) projectile scattering, (II) hydrogen substitution, and (III) water radiolysis into H + OH and 2H + O fragments. Remarkably, symmetry breaking considerably increases the extent of the target-to-projectile electron transfers (ETs) occurring during the above reactions. Then, with symmetry breaking, 1-ET differential and integral cross sections increase in value, whereas 0-ET differential cross sections and primary rainbow scattering angles decrease. More importantly, END properties calculated from symmetry-breaking simulations exhibit better agreement with the experimental data. Notably, END 1-ET integral cross sections with symmetry breaking compare better with their experimental counterparts than 1-ET integral cross sections from high-level close-coupling calculations; moreover, END validates an undetected rainbow scattering peak inferred from the experimental data. A discussion of our symmetry-breaking procedure in the context of Fukutome's analysis of HF symmetry breaking is also presented.

Effects of Gas and Steam Humidity on Particulate Matter Measurements Obtained Using Light-Scattering Sensors.

With the increasing need for particulate matter (PM) monitoring, the demand for light-scattering sensors that allow for real-time measurements of PM is increasing. This light-scattering method involves irradiating light to the aerosols in the atmosphere to analyze the scattered light and measure mass concentrations. Humidity affects the measurement results. The humidity in an outdoor environment may exist as gas or steam, such as fog. While the impact of humidity on the light-scattering measurement remains unclear, an accurate estimation of ambient PM concentration is a practical challenge. Therefore, this study investigated the effects of humidity on light-scattering measurements by analyzing the variation in the PM concentration measured by the sensor when relative humidity was due to gaseous and steam vapor. The gaseous humidity did not cause errors in the PM measurements via the light-scattering method. In contrast, steam humidity, such as that caused by fog, resulted in errors in the PM measurement. The results help determine the factors to be considered before applying a light-scattering sensor in an outdoor environment. Based on these factors, directions for technological development can be presented regarding the correction of measurement errors induced by vapor in outdoor environments.

Hydrogel-Based, Dynamically Tunable Plasmonic Metasurfaces with Nanoscale Resolution.

Flat metasurfaces with subwavelength meta-atoms can be designed to manipulate the electromagnetic parameters of incident light and enable unusual light-matter interactions. Although hydrogel-based metasurfaces have the potential to control optical properties dynamically in response to environmental conditions, the pattern resolution of these surfaces has been limited to microscale features or larger, limiting capabilities at the nanoscale, and precluding effective use in metamaterials. This paper reports a general approach to developing tunable plasmonic metasurfaces with hydrogel meta-atoms at the subwavelength scale. Periodic arrays of hydrogel nanodots with continuously tunable diameters are fabricated on silver substrates, resulting in humidity-responsive surface plasmon polaritons (SPPs) at the nanostructure-metal interfaces. The peaks of the SPPs are controlled reversibly by absorbing or releasing water within the hydrogel matrix, the matrix-generated plasmonic color rendering in the visible spectrum. This work demonstrates that metasurfaces designed with these spatially patterned nanodots of varying sizes benefit applications in anti-counterfeiting and generate multicolored displays with single-nanodot resolution. Furthermore, this work shows system versatility exhibited by broadband beam-steering on a phase modulator consisting of hydrogel supercell units in which the size variations of constituent hydrogel nanostructures engineer the wavefront of reflected light from the metasurface.

An Electrodeposited MXene-Ti3C2Tx Nanosheets Functionalized by Task-Specific Ionic Liquid for Simultaneous and Multiplexed Detection of Bladder Cancer Biomarkers.

Controlled deposition of 2D multilayered nanomaterials onto different electrodes to design a highly sensitive biosensing platform utilizing their active inherent electrochemistry is extremely challenging. Herein, a green, facile, and cost-effective one-pot deposition mechanism of 2D MXene-Ti3C2Tx nanosheets (MXNSs) onto conductive electrodes within few minutes via electroplating (termed electroMXenition) is reported for the first time. The redox reaction in the colloidal MXNS solution under the effect of a constant applied potential generates an electric field, which drives the nanoparticles toward a specific electrode interface such that they are cathodically electroplated. A task-specific ionic liquid, that is, 4-amino-1-(4-formyl-benzyl) pyridinium bromide (AFBPB), is exploited as a multiplex host arena for the substantial immobilization of MXNSs and covalent binding of antibodies. A miniaturized, single-masked gold dual interdigitated microelectrode (DIDµE) is microfabricated and presented by investigating the benefit of AFBPB coated on MXNSs. The resulting MXNSs-AFBPB-film-modified DIDµE biosensor exhibited a 7× higher redox current than bare electrodes owing to the uniform deposition. Using Apo-A1 and NMP 22 as model bladder cancer analytes, this newly developed dual immunosensor demonstrated precise and large linear ranges over five orders of significance with limit of detection values as low as 0.3 and 0.7 pg mL-1, respectively.

Comparison of intermolecular energy transfer from vibrationally excited benzene in mixed nitrogen-benzene baths at 140 K and 300 K.

Gas phase intermolecular energy transfer (IET) is a fundamental component of accurately explaining the behavior of gas phase systems in which the internal energy of particular modes of molecules is greatly out of equilibrium. In this work, chemical dynamics simulations of mixed benzene/N2 baths with one highly vibrationally excited benzene molecule (Bz*) are compared to experimental results at 140 K. Two mixed bath models are considered. In one, the bath consists of 190 N2 and 10 Bz, whereas in the other bath, 396 N2 and 4 Bz are utilized. The results are compared to results from 300 K simulations and experiments, revealing that Bz*-Bz vibration-vibration IET efficiency increased at low temperatures consistent with longer lived "chattering" collisions at lower temperatures. In the simulations, at the Bz* excitation energy of 150 kcal/mol, the averaged energy transferred per collision, ⟨ΔEc⟩, for Bz*-Bz collisions is found to be ∼2.4 times larger in 140 K than in 300 K bath, whereas this value is ∼1.3 times lower for Bz*-N2 collisions. The overall ⟨ΔEc⟩, for all collisions, is found to be almost two times larger at 140 K compared to the one obtained from the 300 K bath. Such an enhancement of IET efficiency at 140 K is qualitatively consistent with the experimental observation. However, the possible reasons for not attaining a quantitative agreement are discussed. These results imply that the bath temperature and molecular composition as well as the magnitude of vibrational energy of a highly vibrationally excited molecule can shift the overall timescale of rethermalization.

Chemical Dynamics Simulation of Energy Transfer: Propylbenzene Cation and N2 Collisions.

Collisional energy transfer of highly vibrationally excited propylbenzene cation in a N2 bath has been studied with chemical dynamics simulations. In this work, an intermolecular potential of propylbenzene cation interacting with N2 was developed from SCS-MP2/6-311++G** ab initio calculations. Using a particle swarm optimization algorithm, the ab initio results were simultaneously fit to a sum of three two-body potentials, consisting of C a-N, C b-N, and H-N, where C a is carbon on the benzene ring and C b is carbon on the propyl side chain. Using the developed intermolecular potential, classical trajectory calculations were performed with a 100.1 kcal/mol excitation energy at 473 K to compare with experiment. Varying the density of the N2 bath, the single collision limit of propylbenzene cation with the N2 bath was obtained at a density of 20 kg/m3 (28 atm). For the experimental excitation energy and in the single collision limit, the average energy transferred per collision, ⟨Δ Ec⟩, is 1.04 ± 0.04 kcal/mol and in good agreement with the experimental value of 0.82 kcal/mol.

Structural hierarchy of autism spectrum disorder symptoms: an integrative framework.

BACKGROUND: In an attempt to resolve questions regarding the symptom classification of autism spectrum disorder (ASD), previous research generally aimed to demonstrate superiority of one model over another. Rather than adjudicating which model may be optimal, we propose an alternative approach that integrates competing models using Goldberg's bass-ackwards method, providing a comprehensive understanding of the underlying symptom structure of ASD. METHODS: The study sample comprised 3,825 individuals, consecutive referrals to a university hospital developmental disabilities specialty clinic or a child psychiatry outpatient clinic. This study analyzed DSM-IV-referenced ASD symptom statements from parent and teacher versions of the Child and Adolescent Symptom Inventory-4R. A series of exploratory structural equation models was conducted in order to produce interpretable latent factors that account for multivariate covariance. RESULTS: Results indicated that ASD symptoms were structured into an interpretable hierarchy across multiple informants. This hierarchy includes five levels; key features of ASD bifurcate into different constructs with increasing specificity. CONCLUSIONS: This is the first study to examine an underlying structural hierarchy of ASD symptomatology using the bass-ackwards method. This hierarchy demonstrates how core features of ASD relate at differing levels of resolution, providing a model for conceptualizing ASD heterogeneity and a structure for integrating divergent theories of cognitive processes and behavioral features that define the disorder. These findings suggest that a more coherent and complete understanding of the structure of ASD symptoms may be reflected in a metastructure rather than at one level of resolution.

Anisotropic drop spreading on superhydrophobic grates during drop impact.

We study the influence of geometric anisotropy of micro-grate structures on the spreading dynamics of water drops after impact. It is found that the maximal spreading diameter along the parallel direction to grates becomes larger than that along the transverse direction beyond a certain Weber number, while the extent of such an asymmetric spreading increases with the structural pitch of grates and Weber number. By employing grates covered with nanostructures, we exclude the possible influences coming from the Cassie-to-Wenzel transition and the circumferential contact angle variation on the spreading diameter. Then, based on a simplified energy balance model incorporating slip length, we propose that slip length selectively enhances the spreading diameter along the parallel direction, being responsible for the asymmetric drop spreading. We believe that our work will help better understand the role of microstructures in controlling the drop dynamics during impact, which has relevance to various engineering applications.

Chemical Dynamics Simulations of Energy Transfer for Propylbenzene Cation and He Collisions.

Intermolecular energy transfer for the vibrationally excited propylbenzene cation (C9H12+) in a helium bath was studied with chemical dynamics simulations. The bond energy bond order relationship and electronic structure calculations were used to develop an intramolecular potential for C9H12+. Spin component scaled MP2/6-311++G** calculations were used to develop an intermolecular potential for He + C9H12+. The He + He intermolecular potential was determined from a previous explicitly correlated Gaussian electronic structure calculation. For the simulations, C9H12+ was prepared with a 100.1 kcal/mol excitation energy to compare with experiment. The average energy transfer from C9H12+, ⟨ΔEc⟩, decreased as C9H12+ was vibrationally relaxed and for the initial excitation energy ⟨ΔEc⟩ = 0.64 kcal/mol. This result agrees well with the experimental ⟨ΔEc⟩ value of 0.51 ± 0.26 kcal/mol for collisions of He with the ethylbenzene cation. The ⟨ΔEc⟩ value found for He + C9H12+ collisions is compared with reported values of ⟨ΔEc⟩ for He colliding with other molecules.

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.

Filled skutterudites R(x)Co4Sb12 are excellent n-type thermoelectric materials owing to their high electronic mobility and high effective mass, combined with low thermal conductivity associated with the addition of filler atoms into the void site. The favourable electronic band structure in n-type CoSb3 is typically attributed to threefold degeneracy at the conduction band minimum accompanied by linear band behaviour at higher carrier concentrations, which is thought to be related to the increase in effective mass as the doping level increases. Using combined experimental and computational studies, we show instead that a secondary conduction band with 12 conducting carrier pockets (which converges with the primary band at high temperatures) is responsible for the extraordinary thermoelectric performance of n-type CoSb3 skutterudites. A theoretical explanation is also provided as to why the linear (or Kane-type) band feature is not beneficial for thermoelectrics.

Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions.

Chemical dynamics simulations were performed to investigate collisional energy transfer from highly vibrationally excited azulene (Az*) in a N2 bath. The intermolecular potential between Az and N2, used for the simulations, was determined from MP2/6-31+G* ab initio calculations. Az* is prepared with an 87.5 kcal/mol excitation energy by using quantum microcanonical sampling, including its 95.7 kcal/mol zero-point energy. The average energy of Az* versus time, obtained from the simulations, shows different rates of Az* deactivation depending on the N2 bath density. Using the N2 bath density and Lennard-Jones collision number, the average energy transfer per collision ⟨ΔEc⟩ was obtained for Az* as it is collisionally relaxed. By comparing ⟨ΔEc⟩ versus the bath density, the single collision limiting density was found for energy transfer. The resulting ⟨ΔEc⟩, for an 87.5 kcal/mol excitation energy, is 0.30 ± 0.01 and 0.32 ± 0.01 kcal/mol for harmonic and anharmonic Az potentials, respectively. For comparison, the experimental value is 0.57 ± 0.11 kcal/mol. During Az* relaxation there is no appreciable energy transfer to Az translation and rotation, and the energy transfer is to the N2 bath.

Drop impact dynamics on oil-infused nanostructured surfaces.

We experimentally investigated the impact dynamics of a water drop on oil-infused nanostructured surfaces using high-speed microscopy and scalable metal oxide nano surfaces. The effects of physical properties of the oil and impact velocity on complex fluid dynamics during drop impact were investigated. We show that the oil viscosity does not have significant effects on the maximal spreading radius of the water drop, while it moderately affects the retraction dynamics. The oil viscosity also determines the stability of the infused lubricant oil during the drop impact; i.e., the low viscosity oil layer is easily displaced by the impacting drop, which is manifested by a residual mark on the impact region and earlier initiation of prompt splashing. Also, because of the liquid (water)-liquid (oil) interaction on oil-infused surfaces, various instabilities are developed at the rim during impact under certain conditions, resulting in the flower-like pattern during retraction or elongated filaments during spreading. We believe that our findings will contribute to the rational design of oil-infused surfaces under drop impact conditions by illuminating the complex fluid phenomena on oil-infused surfaces during drop impact.

Virus inactivation using an electrically conducting virus filter in biopharmaceutical manufacturing process.

Biopharmaceutical manufacturing processes using mammalian cells or plasma carry the risk of viral contamination. To mitigate these risks, it is essential to ensure viral clearance during the downstream process. Virus-retentive filters are used for size-based virus filtration, offering robust viral removal of more than 99.99%. However, virus breakthroughs have also been reported during virus filtration under certain conditions. In addition, these virus-retentive filters are disposable to ensure the safety of bioproducts, leading to significant costs and environmental concerns. In this study, innovative electrically conducting virus filters were fabricated using free-standing carbon veils (CV) and used to achieve additional virus inactivation after filtration. The viruses were captured in a CV-assisted virus filter, which was electrically heated using direct current to inactivate the viruses. This electrically conducting virus filter can inactivate viruses and can be reused up to five times. These results demonstrate that electrical conduction through electrical conducting damaged the phage capsid and eliminated the RNA genome, leading to bacteriophage inactivation. Moreover, it was confirmed that the electrically conducting virus filter could be reused up to five times without any changes to its physical or chemical structure. This study contributes to the reduction of process costs and environmental impacts by enabling the reuse of virus filters and enhancing the safety of the virus filtration process by preventing undesired virus breakthroughs.

Realizing Ultrahigh Near-Room-Temperature Thermoelectric Figure of Merit for N-Type Mg3(Sb,Bi)2 through Grain Boundary Complexion Engineering with Niobium.

Despite decades of extensive research on thermoelectric materials, Bi2Te3 alloys have dominated room-temperature applications. However, recent advancements have highlighted the potential of alternative candidates, notably Mg3Sb2-Mg3Bi2 alloys, for low- to mid-temperature ranges. This study optimizes the low-temperature composition of this alloy system through Nb addition (Mg3.2-xNbx(Sb0.3Bi0.7)1.996Te0.004), characterizing composition, microstructure, and transport properties. A high Mg3Bi2 content improves the band structure by increasing weighted mobility while enhancing the microstructure. Crucially, it suppresses detrimental grain boundary scattering effects for room-temperature applications. While grain boundary scattering suppression is typically achieved through grain growth, our study reveals that Nb addition significantly reduces grain boundary resistance without increasing grain size. This phenomenon is attributed to a grain boundary complexion transition, where Nb addition transforms the highly resistive Mg3Bi2-rich boundary complexion into a less resistive, metal-like interfacial phase. This marks the rare demonstration of chemistry noticeably affecting grain boundary interfacial electrical resistance in Mg3Sb2-Mg3Bi2. The results culminate in a remarkable advancement in zT, reaching 1.14 at 330 K. The device ZT is found to be 1.03 at 350 K, which further increases to 1.24 at 523 K and reaches a theoretical maximum device efficiency (ηmax) of 10.5% at 623 K, underscoring its competitive performance. These findings showcase the outstanding low-temperature performance of n-type Mg3Bi2-Mg3Sb2 alloys, rivaling Bi2Te3, and emphasize the critical need for continued exploration of complexion phase engineering to advance thermoelectric materials further.

Br doping-induced evolution of the electronic band structure in dimorphic and hexagonal SnSe2 thermoelectric materials.

SnSe2 with its layered structure is a promising thermoelectric material with intrinsically low lattice thermal conductivity. However, its poor electronic transport properties have motivated extensive doping studies. Br doping effectively improves the power factor and converts the dimorphic SnSe2 to a fully hexagonal structure. To understand the mechanisms underlying the power factor improvement of Br-doped SnSe2, the electronic band parameters of Br-doped dimorphic and hexagonal SnSe2 should be evaluated separately. Using the single parabolic band model, we estimate the intrinsic mobility and effective mass of the Br-doped dimorphic and hexagonal SnSe2. While Br doping significantly improves the mobility of dimorphic SnSe2 (with the dominant hexagonal phase), it results in a combination of band convergence and band flattening in fully hexagonal SnSe2. Br-doped dimorphic SnSe2 is predicted to exhibit higher thermoelectric performance (zT ∼0.23 at 300 K) than Br-doped fully hexagonal SnSe2 (zT ∼0.19 at 300 K). Characterisation of the other, currently unidentified, structural phases of dimorphic SnSe2 will enable us to tailor the thermoelectric properties of Br-doped SnSe2.

Synergistic Tailoring of Electronic and Thermal Transports in Thermoelectric Se-Free n-Type (Bi,Sb)2Te3.

Se-free n-type (Bi,Sb)2Te3 thermoelectric materials, outperforming traditional n-type Bi2(Te,Se)3, emerge as a compelling candidate for practical applications of recovering low-grade waste heat. A 100% improvement in the maximum ZT of n-type Bi1.7Sb0.3Te3 is demonstrated by using melt-spinning and excess Te-assisted transient liquid phase sintering (LPS). Te-rich sintering promotes the formation of intrinsic defects (TeBi), elevating the carrier concentration and enhancing the electrical conductivity. Melt-spinning with excess Te fine-tunes the electronic band, resulting in a high power-factor of 0.35 × 10-3 W·m-1 K-2 at 300 K. Rapid volume change during sintering induces the formation of dislocation networks, significantly suppressing the lattice thermal conductivity (0.4 W·m-1 K-1). The developed n-type legs achieve a high maximum ZT of 1.0 at 450 K resulting in a 70% improvement in the output power of the thermoelectric device (7.7 W at a temperature difference of 250 K). This work highlights the synergy between melt-spinning and transient LPS, advancing the tailored control of both electronic and thermal properties in thermoelectric technology.

A docking study of enhanced intracellular survival protein from Mycobacterium tuberculosis with human DUSP16/MKP-7.

The intracellular pathogen Mycobacterium tuberculosis (Mtb) causes tuberculosis, and one of its secreted effector proteins, called enhanced intracellular survival (Eis) protein, enhances its survival in macrophages. Mtb Eis activates JNK-specific dual-specificity protein phosphatase 16 (DUSP16)/mitogen-activated protein kinase phosphatase-7 (MKP-7) through the acetylation on Lys55, thus inactivating JNK by dephosphorylation. Based on the recently reported crystal structure of Mtb Eis, a docking model for the binding of Mtb Eis to DUSP16/MKP-7 was generated. In the docking model, the substrate helix containing Lys55 of DUSP16/MKP-7 fits nicely into the active-site cleft of Mtb Eis; the twisted ß-sheet of Eis domain II embraces the substrate helix from one side. Most importantly, the side-chain of Lys55 is inserted toward acetyl-CoA and the resulting distance is 4.6 Å between the NZ atom of Lys55 and the carbonyl carbon of the acetyl group in acetyl-CoA. The binding of Mtb Eis and DUSP16/MKP-7 is maintained by strong electrostatic interactions. The active-site cleft of Mtb Eis has a negatively charged surface formed by Asp25, Glu138, Asp286, Glu395 and the terminal carboxylic group of Phe396. In contrast, DUSP16/MKP-7 contains five basic residues, Lys52, Lys55, Arg56, Arg57 and Lys62, which point toward the negatively charged surface of the active-site pocket of Mtb Eis. Thus, the current docking model suggests that the binding of DUSP16/MKP-7 to Mtb Eis should be established by charge complementarity in addition to a very favorable geometric arrangement. The suggested mode of binding requires the dissociation of the hexameric Mtb Eis into dimers or monomers. This study may be useful for future studies aiming to develop inhibitors of Mtb Eis as a new anti-tuberculosis drug candidate.

The validity of transdiagnostic factors in predicting homotypic and heterotypic continuity of psychopathology symptoms over time.

Studies of the continuity of psychopathology symptoms mainly involved the traditional conceptualization that mental disorders are discrete entities. However, high comorbidity rates suggest a few transdiagnostic factors that underlie individual disorders. Therefore, the present study examined the validity of transdiagnostic factors in predicting homotypic and heterotypic continuity of comorbidity classes across two waves in a nationally representative sample. We conducted a latent transition analysis to investigate how transdiagnostic factors differentially affect the transition probabilities of comorbidity classes across time. Results found a notable predictive validity of transdiagnostic factors: (a) internalizing strongly predicted the stability of the internalizing class and transition from the externalizing class to internalizing class, and (b) externalizing predicted the transition from the internalizing class to externalizing class. The study also found a more dynamic prediction pattern leading to equifinality and multifinality of psychopathology symptoms. The findings suggest that transdiagnostic factors can provide information on how individuals' symptom manifestations change over time, highlighting the potential benefits of incorporating transdiagnostic factors into assessment, treatment, and prevention.