Journal of Computational Chemistry最新文献

{"title":"First-Principles Study of Tuneable Electrochemical Performance of Zr-Based Bimetallic Mxenes as Anode Materials for Li and Na-Ion Batteries: Exploring the Synergistic Effect of Transition Metals","authors":"K. P. Aswathi,&nbsp;Baskaran Natesan","doi":"10.1002/jcc.70138","DOIUrl":"https://doi.org/10.1002/jcc.70138","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, we investigate the potential of bimetallic MXenes as advanced anode materials for lithium-ion batteries (LIBs) and sodium-ion batteries (NIBs). Using first-principles density functional theory (DFT), we systematically examined the electrochemical performance of Zr-based bimetallic MXenes, Zr₂MC₂O₂, and M₂ZrC₂O₂ (<i>M</i> = Sc, Ti, V), including their structural stability, electronic properties, adsorption characteristics, and ion diffusion behavior. The strategic incorporation of 3d transition metals induces pronounced synergistic effects, significantly enhancing electronic conductivity, with Sc₂ZrC₂O₂ exhibiting the highest density of states at the Fermi level (9.375 states/eV). The computed adsorption energies confirm strong Li/Na interactions, particularly in Sc₂ZrC₂O₂, which displays exceptional adsorption affinities of −2.754 and −2.241 eV for Li and Na, respectively. Additionally, Sc₂ZrC₂O₂ achieves a remarkable theoretical specific capacity of 429 mA h g⁻¹ for NIBs and 213 mA h g⁻¹ for LIBs. Furthermore, Zr₂TiC₂O₂ exhibits the lowest average open-circuit voltage (OCV), measured at 0.33 V for NIBs and 1.23 V for LIBs. Notably, the introduction of 3d transition metals enhances Na-ion diffusion while selectively optimizing Li-ion mobility, with Sc₂ZrC₂O₂ exhibiting the lowest Li-ion diffusion barrier (0.273 eV) and Zr₂TiC₂O₂ facilitating Na-ion transport with the lowest diffusion barrier (0.309 eV). Furthermore, structural stability analysis confirms that these MXenes exhibit minimal lattice distortion and robust mechanical integrity during lithiation and sodiation. Our results highlight the synergistic effects of transition metal combinations in tailoring the electrochemical properties of MXenes, positioning them as promising candidates for high-performance anode materials in energy storage applications.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144171857","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":"Organodichalcogenide Structure and Stability: Hierarchical Ab Initio Benchmark and DFT Performance Study","authors":"Steven E. Beutick,&nbsp;Francesco Lambertini,&nbsp;Trevor A. Hamlin,&nbsp;F. Matthias Bickelhaupt,&nbsp;Laura Orian","doi":"10.1002/jcc.70142","DOIUrl":"https://doi.org/10.1002/jcc.70142","url":null,"abstract":"<p>We conducted a double-hierarchical ab initio benchmark and DFT performance study of the organodichalcogenide bonding motif CH₃Ch¹<span></span>Ch²(O)_nCH₃ with Ch¹, Ch² = S, Se and <i>n</i> = 0, 1, 2. The organodichalcogenide model systems were optimized at ZORA-CCSD(T)/ma-ZORA-def2-TZVPP. Our ab initio benchmark involved a hierarchical series of all-electron relativistically contracted variants of the Karlsruhe basis sets (ZORA-def2-SVP, ZORA-def2-TZVPP, ZORA-def2-QZVPP), both with and without diffuse functions (ma-basis set), in conjunction with a hierarchical series of ZORA-relativistic quantum chemical methods [HF, MP2, CCSD, and CCSD(T)]. Counterpoise correction was applied to account for the basis set superposition error (BSSE). We assessed the performance of 33 ZORA-relativistic DFT functionals (ZORA-[XC functional]/TZ2P//ZORA-[XC functional]/TZ2P) against our benchmark energies and found that M06 and MN15 furnish accurate geometries and bond energies within a mean absolute error of 1.2 kcal mol⁻¹ relative to our best ab initio reference data.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70142","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140348","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":"Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications","authors":"Armin Penz,&nbsp;Jakob Gamper,&nbsp;Josef M. Gallmetzer,&nbsp;Felix R. S. Purtscher,&nbsp;Thomas S. Hofer","doi":"10.1002/jcc.70140","DOIUrl":"https://doi.org/10.1002/jcc.70140","url":null,"abstract":"<p>This work presents the extension of the semi-empirical density functional tight binding method, DFTB3, to include zirconium for biomedical and material science applications. The parametrization of Zr has been carried out in consistency with already established 3OB parameters including the elements C, H, N, O, S, P, Mg, Zn, Na, K, Ca, F, Cl, Br, and I. Zirconium-ligand association and reaction energies have been compared with results from quantum chemical calculations obtained at MP2 and DFT (PBE and B3LYP) level of theory, as well as with those from the semi-empirical methods DFTB2/PTBP and GFN2-xTB. A structural validation has been carried out on 1,897 compounds reported in the Cambridge Structural Database, revealing an average root mean square deviation comparable to that obtained at semi-empirical (DFTB2/PTBP and GFN2-xTB) level of theory and via the novel neural network potential MACE-MP-0. To provide a critical validation of the newly derived parameters, the structure of the biomedically relevant Zr-DFO complex has been evaluated with respect to a DFT (B3LYP) reference calculation. In addition, extensive DFTB3 MD simulations of the two prominent metal-organic frameworks UiO-66 and UiO-67 have been performed. The results demonstrate the applicability of the newly developed parameters for the study of zirconium-containing metal-organic frameworks, when compared to experimental measurements, as well as computational approaches.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70140","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140376","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":"Electronic Structure and Vibrational Properties of Indenotetracene-Based Crystal","authors":"Federico Coppola,&nbsp;Raoul Carfora,&nbsp;Nadia Rega","doi":"10.1002/jcc.70141","DOIUrl":"https://doi.org/10.1002/jcc.70141","url":null,"abstract":"&lt;p&gt;Asymmetrically substituted indenotetracene crystals are promising nonfullerene electron transport materials for organic photovoltaics, offering potential improvements in efficiency and stability. In this work, we present a first-principle investigation of the electronic and vibrational properties of a diarylindenotetracene system functionalized with two methoxy groups (hereafter &lt;i&gt;DimethoxyASI&lt;/i&gt;). Single-crystal X-ray diffraction analysis [reported in &lt;i&gt;J. Org. Chem. 2018, 83, 4, 1828&lt;/i&gt;] reveals a monoclinic &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;P2&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;mo&gt;/&lt;/mo&gt;\u0000 &lt;mtext&gt;c&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{P}2}_1/mathrm{c} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; structure with an interplanar distance of 3.76 Å, providing insight into the molecular packing and intermolecular interactions that govern the solid-state organization. Notably, for the first time, in this work we identify two distinct dimeric species within the crystalline lattice by a structural and electronic analysis, each exhibiting different intermolecular arrangements that significantly influence both the electronic structure and vibrational properties of the material. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations provide insight into the molecular packing, electronic states, and vibrational characteristics of the crystal. The theoretical absorption spectrum, obtained from TDDFT calculations, features three main electronic transitions centered at 530, 360, and 275 nm, displaying a mixed character of localized excitations and charge-transfer contributions. The vibrational properties, investigated through phonon density of states calculations at the DFT level, highlight well-defined spectral features. While most vibrational modes remain consistent between monomeric and dimeric configurations, significant deviations emerge in the low-frequency region, where intermolecular interactions and crystal packing effects play a crucial role. Furthermore, the two dimeric species exhibit distinct electronic properties beyond their geometric differences. A key distinguishing factor is the transition electric dipole moments (TEDMs), which governs the probability and polarization of electronic transitions. Our analysis reveals that the TEDMs magnitude and orientation vary significantly between the two dimeric species, suggesting that they may interact differently with polarized light. These differences provide new insight into the role of molecular aggregation in shaping the optical response of organic semiconductors and highlight the impact of polymorphism on","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70141","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144126039","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":"AI-Assisted Protein–Peptide Complex Prediction in a Practical Setting","authors":"Darren Y. Wang,&nbsp;Luxuan Wang,&nbsp;Andrew Mi,&nbsp;Junmei Wang","doi":"10.1002/jcc.70137","DOIUrl":"https://doi.org/10.1002/jcc.70137","url":null,"abstract":"<p>Accurate prediction of protein–peptide complex structures plays a critical role in structure-based drug design, including antibody design. Most peptide-docking benchmark studies were conducted using crystal structures of protein–peptide complexes; as such, the performance of the current peptide docking tools in the practical setting is unknown. Here, the practical setting implies there are no crystal or other experimental structures for the complex, nor for the receptor and peptide. In this work, we have developed a practical docking protocol that incorporated two famous machine learning models, AlphaFold 2 for structural prediction and ANI-2x for ab initio potential prediction, to achieve a high success rate in modeling protein–peptide complex structures. The docking protocol consists of three major stages. In the first stage, the 3D structure of the receptor is predicted by AlphaFold 2 using the monomer mode, and that of the peptide is predicted by AlphaFold 2 using the multimer mode. We found that it is essential to include the receptor information to generate a high-quality 3D structure of the peptide. In the second stage, rigid protein–peptide docking is performed using ZDOCK software. In the last stage, the top 10 docking poses are relaxed and refined by ANI-2x in conjunction with our in-house geometry optimization algorithm—conjugate gradient with backtracking line search (CG-BS). CG-BS was developed by us to more efficiently perform geometry optimization, which takes the potential and force directly from ANI-2x machine learning models. The docking protocol achieved a very encouraging performance for a set of 62 very challenging protein–peptide systems which had an overall success rate of 34% if only the top 1 docking poses were considered. This success rate increased to 45% if the top 3 docking poses were considered. It is emphasized that this encouraging protein–peptide docking performance was achieved without using any crystal or experimental structures.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70137","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144108724","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":"Parallelization of Particle-Based Reaction–Diffusion Simulations Using MPI","authors":"Sikao Guo,&nbsp;Nenad Korolija,&nbsp;Kent Milfeld,&nbsp;Adip Jhaveri,&nbsp;Mankun Sang,&nbsp;Yue Moon Ying,&nbsp;Margaret E. Johnson","doi":"10.1002/jcc.70132","DOIUrl":"https://doi.org/10.1002/jcc.70132","url":null,"abstract":"<div>\u0000 \u0000 <p>Particle-based reaction–diffusion offers a high-resolution alternative to the continuum reaction–diffusion approach, capturing the volume-excluding nature of molecules undergoing stochastic dynamics. This is essential for simulating self-assembly into higher-order structures like filaments, lattices, or macromolecular complexes. Applications of self-assembly are ubiquitous in chemistry, biology, and materials science, but these higher-resolution methods increase computational cost. Here, we present a parallel implementation of the particle-based NERDSS software using the message passing interface (MPI), achieving close to linear scaling for up to 96 processors. By using a spatial decomposition of the system across processors, our approach extends to very large simulation volumes. The scalability of parallel NERDSS is evaluated for reversible reactions and several examples of higher-order self-assembly in 3D and 2D, with all test cases producing accurate solutions. Parallel efficiency depends on the system size, timescales, and reaction network, showing optimal scaling for smaller assemblies with slower timescales. We provide parallel NERDSS code open-source, supporting development and extension to other particle-based reaction–diffusion software.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144117970","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":"Exploring Monomer-Amino Acid Interactions in Mimicking Mips for PSA Detection—Using the Novel MBASM Approach","authors":"Lariel Chagas da Silva Neres,&nbsp;Johnatan Mucelini,&nbsp;Gabriel Augusto Pinheiro,&nbsp;Helen Luiza Brandão Silva Ambrósio,&nbsp;Albérico Borges Ferreira da Silva,&nbsp;Maria Del Pilar Taboada Sotomayor,&nbsp;Karla Furtado Andriani","doi":"10.1002/jcc.70139","DOIUrl":"https://doi.org/10.1002/jcc.70139","url":null,"abstract":"<p>Given the rising incidence of prostate cancer (PCa), there is an increasing demand for cost-effective and reliable methods for early detection using the prostate-specific antigen (PSA) biomarker. PCa remains a leading cause of mortality among individuals with prostates aged 55–80 years. Molecularly Imprinted Polymers (MIPs) represent a promising solution due to their selectivity, sensitivity, and stability for PSA detection. However, the synthesis of MIPs for protein targets presents significant challenges, particularly in the rational selection of functional monomers and cross-linkers. This study introduces a theoretical framework to aid the development of MIPs by assisting in the selection of optimal reagents for PSA targeting. A novel algorithm, the Molecular Binding Algorithm for Surface Mapping (MBASM), was developed to efficiently generate amino acid-monomer complexes. The integrated MBASM + DFT approach was validated through comparison with the GFN2-xTB method and the Quantum Cluster Growth approach implemented in the CREST program. The results demonstrated strong agreement between the methods, establishing MBASM + DFT as a viable and innovative alternative tool for predicting interaction structures and energies. Through this strategy, promising monomers for PSA-targeted MIP synthesis were identified, including itaconic acid, 4-imidazole acrylic acid, and methacrylic acid, with 1,4-divinylbenzene emerging as the most effective cross-linker. This computational methodology provides a powerful and systematic approach for optimizing MIP synthesis aimed at selective PSA detection.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70139","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144100419","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":"Development and Validation of Atomic Group Descriptors for Substituent Effects","authors":"Kevin Lefrancois-Gagnon,&nbsp;Robert Mawhinney","doi":"10.1002/jcc.70131","DOIUrl":"https://doi.org/10.1002/jcc.70131","url":null,"abstract":"<p>Substituent constants are often described with experimental proxies based on a simplified substituent effect model. While good insights have been derived from such proxies, the true properties of the substituent, through which a more thorough understanding of the substituent effect might be assessed, are not often investigated. Here, we have developed an atomic graph descriptor model for substituent properties using the Quantum Theory of Atoms in Molecules, comprising atomic, bond critical point, and charge concentration properties. These descriptors are shown to contain similar information to some traditionally used field and resonance parameters. The use of such descriptors for studying the substituent effect should provide greater insights into the true origin of the effect that substituents have on molecular systems.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70131","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091952","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":"Comparative Study of Predicting Radical CH Functionalization Sites in Nitrogen Heteroarenes Using a Radical General-Purpose Reactivity Indicator and the Radical Fukui Function","authors":"Yoshio Barrera,&nbsp;James S. M. Anderson","doi":"10.1002/jcc.70130","DOIUrl":"https://doi.org/10.1002/jcc.70130","url":null,"abstract":"<p>The Radical General-Purpose Reactivity Indicator (R-GPRI) is a valuable new tool for discerning the most reactive atoms within a molecule undergoing radical attack. In this study, we apply the condensed R-GPRI and the condensed Radical Fukui Function (RFF) to identify the two most reactive atoms in 14 nitrogen heteroarenes subjected to radical attack by •CF₃ (trifluoromethyl radical) and •<i>i</i>-Pr (isopropyl radical). The results were compared with available experimental data and calculated activation barriers to comprehensively evaluate the reactivity of these molecules, especially in reactions without isolated products. The outcomes indicate that R-GPRI is a robust alternative for identifying the most reactive C<span></span>H sites in disubstituted nitrogen heteroarenes, outperforming the RFF. We also found that for nitrogen heteroarenes, summing the charges of the hydrogen atoms into the heavier atoms to which they are bonded as computed with the Hirshfeld population scheme enhances the performance of the RFF compared to previous findings. As such, the R-GPRI appropriately incorporates both charge and RFF contributions. It is also observed that the atoms within molecules that have a small condensed RFF tend to be unreactive in these radical attack reactions. This is even observed in atoms with the largest charge in magnitude (with the appropriate sign) but a small condensed RFF.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70130","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144085103","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":"Rate Constants and Energetics of the H2SiO + H Reaction System: RP-VTST/MT and VRC Calculations","authors":"Marcelo André Petry Pontes,&nbsp;Edson Firmino Viana de Carvalho,&nbsp;Luiz Fernando de Araujo Ferrão,&nbsp;Francisco Bolivar Correto Machado,&nbsp;Orlando Roberto-Neto","doi":"10.1002/jcc.70115","DOIUrl":"https://doi.org/10.1002/jcc.70115","url":null,"abstract":"<p>Silaformaldehyde (H₂SiO) is one of the components of the kinetics roadmap of silane oxidation. For this species, kinetics decomposition is related to three elementary reactions, that is, H + H₂SiO → H₂ + HSiO (R1), H + H₂SiO → H₂SiOH (R2), and H + H₂SiO → H₃SiO (R3). To improve the kinetics of these reaction systems, accurate energetics were computed with the ωB97X-D and CCSD(T) methods, and the rate constants were determined using CVT methods with multidimensional tunneling. KIEs were also determined for (R1), which is an important path at high temperatures. At the ωB97X-D/aug-cc-pVTZ level, the value of electronic barrier height is 4.5, 5.2, and 0.4 kcal mol⁻¹ for (R1), (R2), and (R3), respectively. In addition to the characterization of the elementary reactions, a mechanism consisting of all interconnected reactions was characterized by using the energy-grained master equation approach to determine the phenomenological rate constants for the formation of products and the time evolution of the species. Up to 500 K, the main reaction product is H₂SiOH, while the bimolecular products H₂ + HSiO dominate at higher temperatures.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 14","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70115","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144085100","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}