Journal of Chemical Theory and Computation最新文献

{"title":"A Grid-Based Gauge-Invariant Non-Perturbative Solution of the Schrödinger Equation for Diatomic Molecules in Strong Magnetic Fields","authors":"Nikhil Yenugu,&nbsp;, ,&nbsp;Ashwani K. Tiwari*,&nbsp;, and ,&nbsp;Sangita Sen*,&nbsp;","doi":"10.1021/acs.jctc.5c00972","DOIUrl":"10.1021/acs.jctc.5c00972","url":null,"abstract":"<p >The gauge invariant Wilson Hamiltonian is employed to solve the nuclear Schrödinger equation in the presence of a strong time-independent magnetic field. The single particle Hamiltonian is adapted to two particles in an external potential with the goal of computing the rovibrational spectra of diatomic molecules under various magnetic fields. A formalism involving reduced mass along with mass-weighted charges is presented. The Hamiltonian has its roots in Wilson’s lattice gauge theory, and we adopt a diagonalization-based nonperturbative algorithm with no limits on the range of applicability with respect to the strength of the magnetic field. We validate and benchmark our implementation by applying it to the extensively studied 2D single electron GaAs quantum dot subject to perpendicular uniform magnetic fields of strengths ranging from weak to ultrastrong (Zeeman–Landau regime), for which the analytical solutions are known. Our reduced-mass-reduced-charge formalism is then applied to compute the first few rovibrational states of a H₂ molecule modeled as a 2D harmonic oscillator subject to a perpendicular magnetic field and benchmarked against the corresponding analytical model. Our numerical method, it may be emphasized, can work with any binding potential supplied on a grid such as a Born–Oppenheimer potential energy surface with the field applied in any direction. To the best of our knowledge, this is the first application of the Wilson Hamiltonian to the computation of rovibrational spectra of molecules in magnetic fields and will allow a fully quantum and gauge invariant computation of diatomic rovibrational spectra in magnetic fields of arbitrary strengths and orientations.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9753–9771"},"PeriodicalIF":5.5,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145182663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hybrid DFT Quality Thermochemistry and Environment Effects at GGA Cost via Local Quantum Embedding","authors":"József Csóka*,&nbsp;, ,&nbsp;Dénes Berta,&nbsp;, and ,&nbsp;Péter R. Nagy*,&nbsp;","doi":"10.1021/acs.jctc.5c01121","DOIUrl":"10.1021/acs.jctc.5c01121","url":null,"abstract":"<p >Reliable thermochemical modeling of reaction mechanisms requires hybrid DFT or higher-level models as well as inclusion of environment, conformer, thermal, etc. effects. Quantum embedding, such as the Huzinaga-equation and projection-based models employed here, can make such computations more accessible by focusing the use of the more costly models to the atoms involved in forming and breaking the bonds or residing in interacting surfaces, etc. Here, we further accelerate these embedding computations by combining local approximations in the atomic orbital and auxiliary function space of the hybrid DFT part with a new in-core density fitting implementation optimized for multilayer DFT. The so introduced local embedded subsystem (LESS) framework, when increasing the size of the environment, leads to asymptotically constant cost for the hybrid DFT layer. We demonstrate on reaction and activation energies of practical homogeneous, heterogeneous and enzymatic catalysis reactions that the intrinsic accuracy of hybrid DFT is retained, with a few tenths of a kcal/mol error including all (embedding and local) approximations. Compared to the same complete (density fitted) hybrid DFT reference, the LESS hybrid DFT-in-GGA runtimes are 30–90 times faster on systems with up to 171–238 atoms. Achieving energetics with practically hybrid DFT quality and GGA cost is a significant step toward predictive thermochemistry including reliable sampling, dynamics, etc. as well as quantum environment effects.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9573–9586"},"PeriodicalIF":5.5,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c01121","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145184271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coordinate Problem Cracking by Using Only the Reactant Jacobi Coordinates: A New Quantum Wave Packet Method for Product State-Resolved Reactive Scattering Calculations","authors":"Weijie Du,&nbsp; and ,&nbsp;Zhigang Sun*,&nbsp;","doi":"10.1021/acs.jctc.5c01052","DOIUrl":"10.1021/acs.jctc.5c01052","url":null,"abstract":"<p >In the traditional concept, the Jacobi coordinates of the reactants cannot be efficient for calculating product state-resolved information of a reactive scattering process with a quantum wave packet method. This so-called coordinate problem is cracked in this work but by using only the reactant Jacobi coordinate. In the proposed method, the grid points in all three degrees of freedom (including the angular one using the Lagrange interpolation polynomials method) are optimally selected according to the shape of the potential energy surface (PES), so only the necessary grid points (the smallest number of grid points) within the range need to be retained in the calculations. Therefore, the numerical efficiency of the method is comparable to the most efficient ones with the domain decomposition technique or domain decoupling technique, where the optimized coordinates are used in each domain, such as the previous interaction-asymptotic region decomposition (IARD) method, especially when a long-range interaction potential is involved in the calculations. The reaction between <i>F</i> and <i>H</i>₂ with <i>J</i> = 0, which involves long-range resonance states and some states of product with extremely slow translational energy, thus requiring a huge grid range in the calculation, is taken as the numerical example to demonstrate the numerical performance and efficiency of the proposed method. This method is uniformly stable, unlike the previous IARD method, and is expected to be very attractive in a reactive scattering calculation for reactions involving a long-range interaction potential.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9259–9269"},"PeriodicalIF":5.5,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recovering Exact Vibrational Energies within a Phase Space Electronic Structure Framework","authors":"Xinchun Wu,&nbsp;, ,&nbsp;Xuezhi Bian,&nbsp;, ,&nbsp;Jonathan Rawlinson,&nbsp;, ,&nbsp;Robert G. Littlejohn,&nbsp;, and ,&nbsp;Joseph E. Subotnik*,&nbsp;","doi":"10.1021/acs.jctc.5c00956","DOIUrl":"10.1021/acs.jctc.5c00956","url":null,"abstract":"<p >In recent years, there has been a push to go beyond the Born–Oppenheimer theory and build electronic states from a phase space perspective, i.e., parametrize electronic states by both nuclear position (<b><i>R</i></b>) and nuclear momentum (<b><i>P</i></b>). Previous empirical studies have demonstrated that such approaches can yield improved single-surface observables, including vibrational energies, electronic momenta, and vibrational circular dichroism spectra. That being said, unlike the case of the BO theory, there is no unique phase space electronic Hamiltonian nor any theory for using phase space eigenvectors (as opposed to BO eigenvectors) to recover exact quantum vibrational eigenvalues. As such, one might consider such phase space approaches <i>ad hoc</i>. To that end, here we show how to formally extract exact quantum energies from a coupled nuclear-electronic Hamiltonian using perturbation theory on top of a phase space electronic framework. Thus, while we cannot isolate an “optimal” phase space electronic Hamiltonian, this work does justify a phase space electronic structure approach by offering a rigorous framework for correcting the zeroth-order phase space electronic states.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9470–9482"},"PeriodicalIF":5.5,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145172092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Auxiliary-Field Quantum Monte Carlo Method with Seniority-Zero Trial Wave Function","authors":"Yuichiro Yoshida*,&nbsp;, ,&nbsp;Luca Erhart,&nbsp;, ,&nbsp;Takuma Murokoshi,&nbsp;, ,&nbsp;Rika Nakagawa,&nbsp;, ,&nbsp;Chihiro Mori,&nbsp;, ,&nbsp;Hanae Tagami,&nbsp;, and ,&nbsp;Wataru Mizukami*,&nbsp;","doi":"10.1021/acs.jctc.5c00778","DOIUrl":"10.1021/acs.jctc.5c00778","url":null,"abstract":"<p >We present an approach that uses the doubly occupied configuration interaction (DOCI) wave function as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). DOCI is a seniority-zero method focused on electron pairs. Although DOCI considers much fewer electron configurations than the complete active space (CAS) configuration interaction method, it efficiently captures the static correlation, while the consequent ph-AFQMC recovers the dynamical correlation across all orbitals. We also explore an orbital-optimized version (OO–DOCI) to further improve accuracy. We test this approach on several chemical systems, including single O–H bond breaking in water and polymer additives. In these cases, OO–DOCI-AFQMC closely matches CAS-based ph-AFQMC and even outperforms coupled-cluster singles, doubles, and perturbative triples. However, for strongly correlated systems, such as the carbon dimer and multibond dissociation in hydrogen systems and water, the method’s accuracy drops. This suggests that seniority-zero space models may be insufficient as trial wave functions in ph-AFQMC for strongly correlated systems, suggesting the need for trial wave functions in an extended space. Despite such a limitation, our study demonstrates that DOCI- and OO–DOCI-based ph-AFQMC can reduce the steep cost of CAS approaches, offering a path to accurate multireference calculations for larger, more complex systems.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9404–9414"},"PeriodicalIF":5.5,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145147143","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Generalized Machine-Learning Framework for Developing Alchemical Many-Body Interaction Models for Polymer-Grafted Nanoparticles","authors":"Melody Yiyuan Zhang,&nbsp;, ,&nbsp;Shih-Kuang Alex Lee,&nbsp;, ,&nbsp;Sharon C. Glotzer,&nbsp;, and ,&nbsp;Rebecca K. Lindsey*,&nbsp;","doi":"10.1021/acs.jctc.5c00901","DOIUrl":"10.1021/acs.jctc.5c00901","url":null,"abstract":"<p >Polymer-grafted nanoparticles (PGNs) serve as highly customizable building blocks for technologically relevant self-assembled nanomaterials. Physics-informed inverse design strategies are crucial for expediting exploration of the massive associated design space by identifying optimal PGN attributes, such as polymer length and grafting density, to meet a target self-assembled structure. However, their success hinges on an accurate description of how PGN interactions vary as a function of both particle positions and physical attributes. We introduce a framework to meet this need. Specifically, we develop an “alchemical” machine-learned interatomic model (ML-IAM) that describes how PGN interactions vary as a function of both inter-PGN distances <i>and</i> tunable PGN attributes, simultaneously. This model is an extension of the physics-informed and explicitly many-bodied ChIMES ML-IAM. The resulting extended ChIMES (X-ChIMES) ML-IAM is trained on potential of mean force (PMF) data for PGNs with varied polymer ligand lengths. We enable efficient training data generation by combining the forward–reverse steered molecular dynamics enhanced sampling approach with a grid-sampling scheme in the HOOMD-blue software package. We demonstrate the efficacy of ChIMES for generating coarse-grained (CG) models for PGNs with fixed design attributes, development of X-ChIMES, and its application for enhancing digital alchemy inverse-design simulations using HOOMD-blue and the ChIMES Calculator. This is the first application of ChIMES in modeling CG systems and coupling with an inverse design method to target nanomaterial self-assembly.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9853–9867"},"PeriodicalIF":5.5,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145140465","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Robust Conformational Space Exploration of Cyclic Peptides by Combining Different MD Protocols and Force Fields","authors":"Samuel Murail,&nbsp;, ,&nbsp;Jaysen Sawmynaden,&nbsp;, ,&nbsp;Akli Zemirli,&nbsp;, ,&nbsp;Maud Jusot,&nbsp;, ,&nbsp;Fabio Pietrucci,&nbsp;, ,&nbsp;Jacques Chomilier,&nbsp;, ,&nbsp;Pierre Tufféry,&nbsp;, and ,&nbsp;Dirk Stratmann*,&nbsp;","doi":"10.1021/acs.jctc.5c01123","DOIUrl":"10.1021/acs.jctc.5c01123","url":null,"abstract":"<p >Cyclic peptides are an important class of pharmaceutical drugs. We used replica-exchange molecular dynamics (REMD) and simulated tempering (ST) simulations to explore the conformational landscape of a set of nine cyclic peptides. The N-ter to C-ter backbone-cyclized peptides of 7-10 residues were previously designed for high conformational stability with a mixture of <span>l</span>- and <span>d</span>-amino acids. Their experimental NMR structures are available in the protein data bank (PDB). For each peptide, we tested several force fields, namely, Amber96, Amber14, RSFF2C, and Charmm36m in implicit and explicit solvents. We find that the variability of the free energy maps obtained from several protocols is larger than the variability obtained by just repeating the same protocol. Running multiple protocols is therefore important for the convergence assessment of REMD or ST simulations. The majority of the free energy maps showed clusters with a high RMSD compared to the native structures, revealing the residual flexibility of this set of cyclic peptides. The high RMSD clusters had in some cases the lowest free energy, rendering the prediction of the native structure more difficult with a single protocol. Fortunately, the combination of four implicit solvent REMD and ST simulations, mixing the Amber96 and Amber14 force fields, predicted robustly the native structure. As implicit solvent simulations in the REMD or ST setup are up to one hundred times faster than explicit solvent simulations, running four implicit solvent simulations is a good practical choice. We checked that the use of an explicit solvent REMD or ST simulation, taken alone or combined with implicit solvent simulations, did not significantly improve our results. It results in our combination of four implicit solvent simulations being tied in terms of success rate with much more expensive combinations that include explicit solvent simulations. This may be used as a guideline for further studies of cyclic peptide conformations.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"10018–10034"},"PeriodicalIF":5.5,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145147161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Toward Versatility: A Flexible Generalized Gradient Approximation Exchange Functional","authors":"Sankha Ghosh*,&nbsp;, ,&nbsp;Amr Oshi,&nbsp;, and ,&nbsp;Dennis R. Salahub,&nbsp;","doi":"10.1021/acs.jctc.5c01375","DOIUrl":"10.1021/acs.jctc.5c01375","url":null,"abstract":"<p >In a quest for a versatile generalized gradient approximation (GGA) functional, we have constructed a new flexible exchange (<i>X</i>) functional, named Ghosh-Oshi-Salahub (GOS), that unifies the thermochemistry of a broad range of finite molecules (G2 set), transition metal compounds, weakly bonded complexes and the lattice constant prediction of periodic solids with all types of conductivity, outperforming the PBE and WC <i>X</i> functionals. Rooted in a rational functional framework, GOS smoothly interpolates among slowly, moderately and rapidly varying density regimes using two tunable parameters, offering a bounded, monotonic, damping-controlled and saturating enhancement factor that rigorously satisfies most of the <i>ab initio</i> constraints, while preserving numerical stability and analytical simplicity. GOS is recommended for general use whenever GGA accuracy is deemed to be adequate. Its versatile performance also recommends it for the construction of hybrid functionals and pseudopotentials, enabling state-of-the-art molecular and solid-state applications.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9234–9238"},"PeriodicalIF":5.5,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145140468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unbiased Enhanced Sampling in Molecular Dynamics via Simultaneously Accelerating Diffusion in Multiple Low-Dimensional Collective Variable Spaces","authors":"Wentao Zhu*,&nbsp;, ,&nbsp;Wenfei Li,&nbsp;, ,&nbsp;Bing Bu,&nbsp;, ,&nbsp;LinLin Zhu,&nbsp;, ,&nbsp;Xiang Wang,&nbsp;, and ,&nbsp;Linhong Deng*,&nbsp;","doi":"10.1021/acs.jctc.5c01242","DOIUrl":"10.1021/acs.jctc.5c01242","url":null,"abstract":"<p >Molecular dynamics (MD) simulations face significant challenges in capturing rare events hindered by high energy barriers. While traditional enhanced sampling methods─whether biased or unbiased─typically rely on collective variables (CVs) for guidance, identifying optimal CVs for complex systems remains a formidable task. Here we propose a novel unbiased enhanced sampling methodology that circumvents the CV-related challenge through an iterative approach: projecting unbiased sampling data onto multiple low-dimensional CV spaces to calculate their sampling density distributions, integrating these distributions to guide subsequent sampling, and repeating the cycle. Conceptualizing MD-based conformational sampling as diffusion in high-dimensional space implies that our methodology accelerates diffusive exploration in all relevant CV spaces simultaneously. This method overcomes the exponential efficiency decay in high-dimensional CV spaces while offering several key advantages over existing methods: (1) it applies all CV guidance to the same unbiased ensemble, eliminating the need for replica exchange; (2) it accelerates diffusion in multiple CV spaces simultaneously, rather than being confined to one-dimensional “tube”-like pathway-based CVs, thus making it applicable to general multibasin systems. In addition, the method’s ability to dynamically adjust CV spaces during sampling, along with its provision of well-classified, high-quality unbiased ensembles, greatly facilitates on-the-fly CV generation. In summary, this method provides a new paradigm for addressing CV-related challenges by leveraging the synergistic interplay between unbiased sampling and CV algorithms: On one hand, unbiased sampling enables simultaneous utilization of multiple CVs and enhances the effectiveness of CV generation methods while preserving the primary advantage─low CV dependence (yielding accurate results even with imperfect CVs). On the other hand, the optimized CV guidance effectively resolves the CV-related efficiency problems of unbiased sampling. As an additional benefit, the method provides weighted trajectory ensembles that retain complete system information. Validations through high-dimensional/multibasin model potentials and a coarse-grained protein system demonstrate the method’s capability to accurately extract both thermodynamic properties (e.g., free energy landscapes) and kinetic properties (e.g., transition rates) with remarkable sampling efficiency.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9309–9322"},"PeriodicalIF":5.5,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145140469","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coupled-Cluster in Density Functional Theory Embedding Applied to Static Polarizabilities in Aqueous Environments","authors":"Anthuan Ferino-Pérez*,&nbsp; and ,&nbsp;Thomas-C. Jagau,&nbsp;","doi":"10.1021/acs.jctc.5c00767","DOIUrl":"10.1021/acs.jctc.5c00767","url":null,"abstract":"<p >We present a study of static polarizabilities of organic molecules in aqueous environments using projection-based coupled-cluster in density functional theory quantum embedding. We propose two methods for the computation of supermolecular polarizabilities: an iterative embedding approach and a finite-field approach. The performance of these methods is tested against regular coupled-cluster singles and doubles (CCSD) theory. The static polarizability tensor of the investigated organic molecules varies only slightly with the inclusion of water molecules. The iterative CCSD-in-DFT approach produces isotropic polarizabilities of CCSD quality with mean relative errors smaller than 1.0% at a reduced computational cost, while the anisotropic polarizabilities are not as well described. The choice of the exchange correlation functional for the treatment of the environment has little impact on the quality of the iterative embedding results. On the other hand, the results of the finite-field approach heavily depend on the density functional. When the best performing functionals are used, the finite-field approach yields isotropic and anisotropic polarizabilities in very good agreement with CCSD.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9376–9387"},"PeriodicalIF":5.5,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145147228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}