Chemphyschem最新文献

{"title":"An Automatic Pathway Searching Strategy in Enzyme Catalysis: A Case Study of LmCpfC.","authors":"Yuhong Lin, Yong Shen","doi":"10.1002/cphc.202500515","DOIUrl":"https://doi.org/10.1002/cphc.202500515","url":null,"abstract":"<p><p>To mitigate the artificial intervention on the exploration of the enzyme reaction mechanisms, an automatic pathway searching strategy based on discrete path sampling(DPS) is firstly employed to explore the reaction pathway of enzyme catalysis. For instance, in the case of Listeria monocytogenes coproporphyrin ferrochelatase (LmCpfC) catalyzing the insertion of Fe(II) into the substrate coproporphyrin III (cpIII), which is the first computational research about detailed mechanism of the CpfC. By searching the reaction pathways for Fe(II) insertion from both sides of cpIII, it is found that Fe(II) inserting from the Tyr12 side exhibited advantages in both thermodynamics and kinetics, which is consistent with experimental observations. The enthalpy change is determined to be -42.24 kcal mol^-1 and the barrier energy is 7.28 kcal mol^-1. In contrast, the insertion from the Glu263, His182 side has an enthalpy change of +21.88 kcal mol^-1 and a barrier energy of 34.64 kcal mol^-1. Compared with potential energy surface scanning and nudged elastic band methods, where the barrier energies are 9.78, 17.50 kcal mol^-1 from Tyr12 side and 85.09, 58.26 kcal mol^-1 from Glu263, His182 side, respectively, the DPS strategy yields obviously lower barriers reaction pathways with less intervention.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500515"},"PeriodicalIF":2.2,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145243873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Front Cover: Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization (ChemPhysChem 19/2025)","authors":"Raphaël Vangheluwe,&nbsp;Carine Clavaguéra,&nbsp;Minh-Tue Truong,&nbsp;Dominik Domin,&nbsp;Huy Cong Pham,&nbsp;Mihai-Cosmin Marinica,&nbsp;Nguyen-Thi Van-Oanh","doi":"10.1002/cphc.70107","DOIUrl":"https://doi.org/10.1002/cphc.70107","url":null,"abstract":"<p><b>The Front Cover</b> evokes particle swarm optimization applied to Bi–Pt bimetallic nanoparticles. Each bird represents a candidate nanoparticle structure. The lake and its shorelines represent the potential energy surface, generated using the ChiMES physics-informed machine learning potential. The surrounding mountains symbolize transition states, while the dark whirlpool at the lake’s center is the global energy minimum. More information can be found in the Research Article by N. T. Van-Oanh and co-workers (DOI: 10.1002/cphc.202500268).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 19","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.70107","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145237217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cover Feature: Evidence for Anion-Anion Interaction in Amino Acid Ionic Liquids Probed by Far-Infrared Spectroscopy (ChemPhysChem 19/2025)","authors":"David Kotwica,&nbsp;Ralf Ludwig","doi":"10.1002/cphc.70108","DOIUrl":"https://doi.org/10.1002/cphc.70108","url":null,"abstract":"<p><b>The Cover Feature</b> shows the doubly hydrogen bonded anionic dimers formed in amino acid ionic liquids. Spectroscopic evidence in the far infrared is provided for the tête-à-tête between two glycinate anions despite the repulsive Coulomb forces between the ions of like charge. The torsional motion of the amine groups is characteristic either for the cation–anion or the anion–anion interaction, indicated by specific spectral signatures. Find out more in the Research Article by D. Kotwica and R. Ludwig (DOI: 10.1002/cphc.202500297).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 19","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.70108","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145237213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the Potential of Self-Supported Laser-Induced Graphene-Cobalt Oxide Electrodes for Alkaline Electrolysis.","authors":"Otávio A L Alves, Thiago A S Soares, Lara F Loguercio, Felipe L N Sousa, Anderson Thesing, Marcelo Navarro, Giovanna Machado","doi":"10.1002/cphc.202500469","DOIUrl":"https://doi.org/10.1002/cphc.202500469","url":null,"abstract":"<p><p>A simple, fast, and cost-effective strategy to fabricate self-supported electrodes based on laser-induced graphene (LIG) decorated with cobalt oxide (LIG-CoO) for oxygen evolution reaction (OER) in alkaline media is reported. The method involves a dual-ablation process directly on commercial Kapton tape, eliminating the need for binders, metal current collectors, or post-synthesis thermal/chemical treatments. Raman, scanning electron microscopy, X-ray photoelectron spectroscopy (XPS), and X-ray diffraction analyses confirm the formation of a graphitic and porous LIG network decorated with CoO nanostructures. At the optimal cobalt precursor concentration, the electrochemical evaluation reveals superior OER achieved with an overpotential of 388.0 mV at a current density of 10.0 mA cm^-2 and a Tafel slope of 65.8 mV dec^- ¹. Electrochemical impedance spectroscopy reveals enhanced charge transfer and increased electrochemical surface area with CoO loading. Notably, synchrotron XPS analysis shows compositional gradients and oxidation states across the electrode depth, confirming Co²⁺ stabilization and surface oxygenation. The proposed fabrication route demonstrates significant potential for scalable production of integrated electrocatalytic materials, addressing the increasing demands for green energy solutions.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500469"},"PeriodicalIF":2.2,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145243853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Entanglement of CH₄ and CO₂ Chemistries in Plasma-Assisted Dry Reforming of Methane.","authors":"Nils Hansen, Emma C Litzer, Leonid Sheps, Oisin J Shiels, Haodong Chen, Bin Yang","doi":"10.1002/cphc.202500318","DOIUrl":"https://doi.org/10.1002/cphc.202500318","url":null,"abstract":"<p><p>Plasma-assisted dry reforming of methane converts methane (CH₄) and carbon dioxide (CO₂) into valuable chemicals. To gain further chemical kinetic insights into this process, laboratory-scale experiments is combined using isotopically labeled ¹³CO₂ with detailed chemical modeling. In the experiments, an atmospheric-pressure coaxial dielectric barrier discharge plasma reactor attached to a molecular-beam mass spectrometer is used to detect reaction products from a feed mixture containing equal amounts of CH₄ and CO₂. The experiments confirm that the formation of the observed hydrocarbons is clearly related to the CH₄ chemistry and that the detected double-oxygenated C₂H₄O₂, C₃H₆O₂, and C₄H₈O₂ species can partially be traced back to the CO₂ chemistry. To provide further insights, the chemistry mechanism from the earlier work (Proc. Combust. Inst., 2024, 40, 105404) is expanded to include the formation chemistry of these double-oxygenated products. The updated mechanism predicts the formation of both acids and esters, for example, acetic acid (CH₃COOH) and methyl formate [HC(=O)OCH₃] for the C₂H₄O₂ species. According to the reaction path analysis, the products are formed through the COOH radical that itself stems from the CO+OH reaction, with the CO being partially formed from plasma-initiated CO₂ dissociation.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500318"},"PeriodicalIF":2.2,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145238222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Probing the Hybrid σ/π-Holes in sp²-Hybridized Chalcogen Bond Donors and their Complexes with Ammonia.","authors":"Kirk A French, Daniel P Devore, Thomas L Ellington, Kevin L Shuford","doi":"10.1002/cphc.202500381","DOIUrl":"https://doi.org/10.1002/cphc.202500381","url":null,"abstract":"<p><p>sp- and <math> <semantics><mrow><mi>s</mi> <msup><mi>p</mi> <mn>2</mn></msup> </mrow> <annotation>$s p^{2}$</annotation></semantics> </math> -hybridized chalcogen bond (ChB) donor molecules, an ammonia acceptor molecule, and the corresponding 1:1 donor-acceptor complexes formed between them are computed with density functional theory. Adding an allelic carbon linker into the backbone of the donor moiety generally reduces the number of σ/π-hole regions from two to one. This compositional modification to the interactive region of ChB donors results in a strip-like area of localized electropositive potential along the extension of the carbon-chalcogen bond. The presence of these regions gives rise to a reduction in ChB directionality and, thus, relatively flat potential energy surfaces. Remedies to this behavior are provided through additional hydrogen bond interactions between the amino hydrogen atoms and the electron-accepting strips on the sides of the ChB donors. These highly tunable ChB donors, and by extension their donor-ammonia complexes, are interrogated to differentiate subtle differences in the chemicophysical properties with and without electron-withdrawing substituents. The structures, electronics, and energetics exhibited by the ChB donors before and after complexation are discussed and utilized to identify the rational design guidelines developed herein.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500381"},"PeriodicalIF":2.2,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145231487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nucleophilic Control of BODIPY Decay Pathways: A Quantum Mechanical Study.","authors":"Peng Cui, Zichao Ling, Zhiwei Li","doi":"10.1002/cphc.202500593","DOIUrl":"https://doi.org/10.1002/cphc.202500593","url":null,"abstract":"<p><p>This study employs density functional theory to investigate nucleophilic substitution effects on photophysical properties of 3,5-substituted meso-(4-bromophenyl) BODIPY derivatives. BODIPY compounds with chloride, methoxy, cyano, fluoro, ethoxy, hydroxy, and azido substituents are examined, focusing on radiative and nonradiative decay mechanisms. Calculations reveal modest variations in radiative decay rates (k_r: 1.08 × 10⁸ to 3.05 × 10⁸ s^-1) across derivatives, while nonradiative rates show significantly greater variation. Internal conversion (IC) rates span 2.76 × 10⁷ to 3.25 × 10⁸ s^-1, whereas decay via the minimum energy conical intersection pathway is negligible due to high activation barriers (>0.44 eV). Electron-withdrawing groups enhance radiative decay, while electron-donating groups promote nonradiative pathways. Huang-Rhys factors (S_M), internal reorganization energies (λ_l), and electronic coupling (V) critically determine IC rates, with λ_l and S_M being most influential. Electronic coupling varies modestly (0.23-0.30 eV), with CN₂-BrPh-BODIPY exhibiting the lowest coupling (0.23 eV) and nonradiative rate (2.76 × 10⁷ s^-1). These findings confirm IC as the dominant nonradiative channel and provide insights for optimizing BODIPY-based fluorescent probes for biological imaging and chemical sensing applications.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500593"},"PeriodicalIF":2.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145205685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Silver and Polyvalent Cobalt Encapsulated in N-Doped Carbon Nanomaterials as an Efficient Bifunctional Electrocatalyst for Zn-Air Battery.","authors":"Tengfei Wang, Wenjing Zhang, Yun Wang, Xiaoxia Lv, Jinjun Cai, Hua Wang","doi":"10.1002/cphc.202500496","DOIUrl":"https://doi.org/10.1002/cphc.202500496","url":null,"abstract":"<p><p>Rational design of nonprecious bifunctional electrocatalysts for oxygen reduction and evolution reactions (ORR/OER) is essential for rechargeable zinc-air batteries. Here, a nitrogen-doped carbon-coated catalyst incorporating silver and mixed-valence cobalt species is synthesized via a low-temperature strategy followed by molten salt-assisted pyrolysis and chemical reduction. The approach modulates the crystallization of ZIF-67 and embedded KCl, which upon melting creates a hierarchical porous structure beneficial for mass transport and active site exposure. The introduced Ag nanoparticles enhance electrical conductivity and facilitate electron transfer. The resulting catalyst, Ag/Co/Co₃O₄@NC-5, exhibits outstanding ORR (E_1/2 = 0.853 V) and OER (E_j = 10 = 330 mV) performance. A zinc-air battery based on this catalyst demonstrates excellent stability over 160 h with only 0.076 V decay after 150 cycles. This work offers a novel synthesis route for efficient bifunctional electrocatalysts.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500496"},"PeriodicalIF":2.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145205709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrogels May Not Always Absorb Water: Strategies to Achieve Antiswelling and Negative Swelling.","authors":"Zhi Zhao, Yang Li, Yurong Li, Xiaoyan Song","doi":"10.1002/cphc.202500446","DOIUrl":"https://doi.org/10.1002/cphc.202500446","url":null,"abstract":"<p><p>The intrinsic high water affinity of hydrogels makes them easy to overswell in water, which can cause reduced mechanical performance and structural deformation. A promising solution to those issues is enabling antiswelling or negative swelling. Recently, extensive efforts have been spent on relevant studies. The results show it is possible to eliminate or even reverse hydrogel swelling by modulating critical forces during the swelling process. The design and working principle of a series of state-of-the-art strategies are discussed, whose success reveals that the comprehensive performance and applicability of hydrogel functional materials can be greatly enhanced via controlled water absorbance. The achievement of antiswelling and negative swelling provides additional dimensions to tune the performance of hydrogels. As of today, several feasible strategies have been developed including restricting osmotic swelling, creating dense crosslinks, and setting up phase separation. Without having to swell significantly in water, hydrogels could be more stable and robust, which is critical to practical applications.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500446"},"PeriodicalIF":2.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145205695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"<ArticleTitle xmlns:ns0=\"http://www.w3.org/1998/Math/MathML\">Construction of Beyond Born-Oppenheimer-Based Diabatic Surfaces of o- <ns0:math> <ns0:semantics> <ns0:mrow><ns0:msub><ns0:mi>C</ns0:mi> <ns0:mn>6</ns0:mn></ns0:msub> </ns0:mrow> <ns0:annotation>$_{6}$</ns0:annotation></ns0:semantics> </ns0:math> <ns0:math> <ns0:semantics> <ns0:mrow><ns0:msub><ns0:mi>H</ns0:mi> <ns0:mn>4</ns0:mn></ns0:msub> </ns0:mrow> <ns0:annotation>$_{4}$</ns0:annotation></ns0:semantics> </ns0:math> <ns0:math> <ns0:semantics> <ns0:mrow><ns0:msubsup><ns0:mi>F</ns0:mi> <ns0:mn>2</ns0:mn> <ns0:mo>+</ns0:mo></ns0:msubsup> </ns0:mrow> <ns0:annotation>$_{2}^{+}$</ns0:annotation></ns0:semantics> </ns0:math> Radical Cation: Calculation of Photoelectron and Mass-Analyzed Threshold Ionization Spectra.","authors":"Saikat Hazra, Subhali Basu, Soumya Mukherjee, Satyam Ravi, Subhankar Sardar, Satrajit Adhikari","doi":"10.1002/cphc.202500461","DOIUrl":"https://doi.org/10.1002/cphc.202500461","url":null,"abstract":"&lt;p&gt;&lt;p&gt;Theoretically \"exact\" and numerically \"accurate\" Beyond Born-Oppenheimer (BBO)-based diabatic Hamiltonian for an aromatic radical cation, namely, o- &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;C&lt;/mi&gt; &lt;mn&gt;6&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$_{6}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; H &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt; &lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$_{4}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; F &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;/mrow&gt; &lt;mn&gt;2&lt;/mn&gt; &lt;mo&gt;+&lt;/mo&gt;&lt;/msubsup&gt; &lt;/mrow&gt; &lt;annotation&gt;$_{2}^{+}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; , is constructed theoretically for the first time, where the low-lying five electronic states ( &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt; &lt;msup&gt;&lt;mover&gt;&lt;mi&gt;X&lt;/mi&gt; &lt;mo&gt;˜&lt;/mo&gt;&lt;/mover&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt; &lt;msub&gt;&lt;mi&gt;B&lt;/mi&gt; &lt;mn&gt;1&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$left(overset{sim}{X}right)^{2} B_{1}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; , &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt; &lt;msup&gt;&lt;mover&gt;&lt;mi&gt;A&lt;/mi&gt; &lt;mo&gt;˜&lt;/mo&gt;&lt;/mover&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt; &lt;msub&gt;&lt;mi&gt;A&lt;/mi&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$left(overset{sim}{A}right)^{2} A_{2}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; , &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt; &lt;msup&gt;&lt;mover&gt;&lt;mi&gt;B&lt;/mi&gt; &lt;mo&gt;˜&lt;/mo&gt;&lt;/mover&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt; &lt;msub&gt;&lt;mi&gt;B&lt;/mi&gt; &lt;mn&gt;1&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$left(overset{sim}{B}right)^{2} B_{1}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; , &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt; &lt;msup&gt;&lt;mover&gt;&lt;mi&gt;C&lt;/mi&gt; &lt;mo&gt;˜&lt;/mo&gt;&lt;/mover&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt; &lt;msub&gt;&lt;mi&gt;A&lt;/mi&gt; &lt;mn&gt;1&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$left(overset{sim}{C}right)^{2} A_{1}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; , and &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt; &lt;msup&gt;&lt;mover&gt;&lt;mi&gt;D&lt;/mi&gt; &lt;mo&gt;˜&lt;/mo&gt;&lt;/mover&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt; &lt;msub&gt;&lt;mi&gt;B&lt;/mi&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$left(overset{sim}{D}right)^{2} B_{2}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; ) are nonadiabatically coupled with each other, exhibiting conical intersections (CIs)/seams due to accidental Jahn-Teller (JT) couplings as well as depicting pseudo-Jahn-Teller interactions. Once the diabatic PESs and couplings are constructed, those are used to execute multistate multimode nuclear dynamics for generating photoelectron (PE) and mass-analyzed threshold ionization spectra of the neutral analog. The calculated PE spectra for &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt; &lt;msup&gt;&lt;mover&gt;&lt;mi&gt;X&lt;/mi&gt; &lt;mo&gt;˜&lt;/mo&gt;&lt;/mover&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt; &lt;msub&gt;&lt;mi&gt;B&lt;/mi&gt; &lt;mn&gt;1&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$left(overset{sim}{X}right)^{2} B_{1}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; , &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt; &lt;msup&gt;&lt;mover&gt;&lt;mi&gt;A&lt;/mi&gt; &lt;mo&gt;˜&lt;/mo&gt;&lt;/mover&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt; &lt;msub&gt;&lt;mi&gt;A&lt;/mi&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$left(overset{sim}{A}right)^{2} A_{2}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; , &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt; &lt;msup&gt;&lt;mover&gt;&lt;mi&gt;B&lt;/mi&gt; &lt;mo&gt;˜&lt;/mo&gt;&lt;/mover&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt; &lt;msub&gt;&lt;mi&gt;B&lt;/mi&gt; &lt;mn&gt;1&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$left(overset{sim}{B}right)^{2} B_{1}$&lt;/annotation&gt;&lt;/semantics&gt; &lt;/math&gt; , &lt;math&gt; &lt;semantics&gt; &lt;mrow&gt; &lt;msup&gt;&lt;mover&gt;&lt;mi&gt;C&lt;/mi&gt; &lt;mo&gt;˜&lt;/mo&gt;&lt;/mover&gt; &lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt; &lt;msub&gt;&lt;mi&gt;A&lt;/mi&gt; &lt;mn&gt;1&lt;/mn&gt;&lt;/msub&gt; &lt;/mrow&gt; &lt;annotation&gt;$left(overset{sim}{C}right)^{2} A_{1}$&lt;/an","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500461"},"PeriodicalIF":2.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145205299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}