Journal of Computational Chemistry最新文献

{"title":"Insights Into Density Functional Performance From a Main-Group and Transition-Metal Molecular Benchmark.","authors":"Yiwei Liu, Lijie Wei, Shuai Tao, Yichu Wu, Fanhong Wu, Ying Wang, Xiao He","doi":"10.1002/jcc.70388","DOIUrl":"https://doi.org/10.1002/jcc.70388","url":null,"abstract":"<p><p>Density functional theory (DFT) is widely used for modeling molecular energetics, yet the accuracy of density functionals strongly depends on the chemical environment, making reliable functional selection across diverse applications. To facilitate the rational selection of functionals, we systematically assess the performance of 26 density functionals across six representative classes of molecular energetics, including reaction barriers, polar σ-bond dissociation, ionization energies, metal-ligand dissociation, catalytic barrier heights, and strongly correlated 3d transition-metal complexes. By jointly analyzing datasets spanning both main-group and transition-metal chemistry, this work provides a cross-domain assessment of functional performance across chemically distinct regimes. Our results indicate that functional transferability between these two domains tends to be constrained, with relatively few hybrid meta-NGAs and hybrid meta-GGAs (e.g., CF22D, PW6B95-D3(BJ)) demonstrating comparatively balanced accuracy across diverse datasets, while multi-reference cases remain challenging for all functionals considered. The dataset-specific analysis provides practical insights for functional selection: HSE06-D3(BJ), PBE-D3(BJ), and M06-2X-D3(0) functionals perform well for main-group reaction barriers, while CF22D, M06-D3(0), M06 and MN15 functionals are more reliable for polar bond dissociation. For transition-metal energetics, CF22D, PW6B95-D3(BJ), and HSE06-D3(BJ) functionals offer robust performance. Overall, this study delineates the strengths and limitations of modern density-functional approximations and offers data-driven guidance for functional selection in heterogeneous molecular problems.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"47 12","pages":"e70388"},"PeriodicalIF":4.8,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147808697","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":"dmf-g16: A Gaussian Wrapper for Reliable Double-Ended Transition-State Searches With Native Input Formats.","authors":"Shin-Ichi Koda, Shinji Saito","doi":"10.1002/jcc.70378","DOIUrl":"10.1002/jcc.70378","url":null,"abstract":"<p><p>Transition-state (TS) searches are central to computational studies of chemical reactions, yet advanced methods often require substantial effort to integrate into routine workflows. Consequently, users tend to rely on familiar software and established input formats. Here, we present dmf-g16, a Gaussian-specific front end to the Direct MaxFlux (DMF) reaction-path optimization method implemented in PyDMF. dmf-g16 enables DMF-based TS searches with minimal workflow changes: users simply replace the Gaussian executable with dmf-g16, while native QST2/QST3 input files remain unchanged. For QST inputs, DMF performs explicit path optimization using Gaussian as an external energy calculator, followed by TS refinement in Gaussian from the highest-energy path point. Benchmarks on 121 reactions show a substantial improvement in reliability over Gaussian QST2, increasing the success rate from 31.4% to 93.4%. Although path optimization adds computational cost, wall-clock time is typically only a few times that of QST2 and can be reduced through parallel energy evaluation.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"47 12","pages":"e70378"},"PeriodicalIF":4.8,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13138099/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147808653","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":"Computational Strategies for Design and Optimization of Polymer-Supported Heterogenized Nanocatalysts.","authors":"H F Aslanova,N T Shikhverdiyeva,Ch M Seyidova,I V Shikhverdiyev,Sh D Tagiyev,N A Zeynalov,D B Tagiyev","doi":"10.1002/jcc.70383","DOIUrl":"https://doi.org/10.1002/jcc.70383","url":null,"abstract":"In recent decades, the application of polymer-based heterogenized nanocatalysts in catalysis has become increasingly important. These innovative materials represent the intersection of polymer science, nanotechnology, and catalytic chemistry, offering exceptional potential for enhancing chemical transformations in terms of efficiency, selectivity, and stability. The immobilization of catalytic nanoparticles in polymer matrices creates unique hybrid systems that combine the high activity and selectivity advantages of homogeneous catalysts with the practical benefits of heterogeneous catalysts, such as recyclability and ease of separation. The rational design and optimization of these complex catalytic systems require sophisticated computational approaches capable of predicting structure and properties at multiple scales. In this regard, computational chemistry plays a crucial role, enabling researchers to understand fundamental interactions, design improved catalyst architectures, and optimize reaction conditions without the need for comprehensive experimental testing. This review examines the current computational methodologies employed to investigate the structure and properties of polymer-based heterogenized nanocatalysts. Particular attention is given to recent advances in multiscale modeling approaches that integrate various computational techniques, providing a more comprehensive understanding of such complex catalytic systems. Furthermore, it highlights representative case studies where computational methods have led to significant experimental breakthroughs in catalyst design, emphasizing the synergistic relationship between theoretical predictions and experimental validation. Additionally, the challenges in accurate modeling of the complex environment at the polymer-catalyst interface and promising strategies to overcome these limitations are discussed.","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"322 1","pages":"e70383"},"PeriodicalIF":3.0,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147731404","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":"GMHEA: A New Software for the Multi-Variable Optimization of High-Entropy Alloy by the Improved Genetic Algorithm and Effective Medium Theory.","authors":"Yang-Yang Zhang,Yu Cheng,Shu-Wen Zhang","doi":"10.1002/jcc.70385","DOIUrl":"https://doi.org/10.1002/jcc.70385","url":null,"abstract":"High-entropy alloys (HEAs) have emerged as a revolutionary class of materials with exceptional mechanical, catalytic, and corrosion-resistant properties, attributed to their unique multi-component equiatomic or near-equiatomic compositions. However, the vast configurational space of HEAs poses unprecedented challenges for identifying the structure through experimental or conventional computational methods. This work presents GMHEA, a novel software package developed for multi-variable optimization of HEAs, integrating an improved genetic algorithm (GA) with the effective medium theory (EMT) for rapid energy calculations. The software is designed to handle multi-component HEAs exemplified by NixCuxPdxAgxPtxAux (x = 1~10) and addresses key limitations of existing methods, including low search efficiency, high computational cost, and inadequate sampling of configurational space. GMHEA incorporates adaptive genetic operators (cut-and-splice pairing, soft mutation, strain mutation), structure comparison based on fingerprint, and variable-cell relaxation to ensure robust convergence to the stable structures. Comprehensive computational tests on HEAs demonstrate that GMHEA achieves a balance between accuracy and efficiency: the average computational time per atom ranges from 23.13 to 52.19 s. Structural analysis reveals that the configurations of HEAs exhibit short-range order (SRO) with optimized interatomic distances, correlating strongly with thermodynamic stability. This software provides a powerful tool for accelerating the design and development of HEAs by enabling rapid identification of stable atomic structures, with broad implications for applications in catalysis, energy storage, and advanced manufacturing.","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"5 1","pages":"e70385"},"PeriodicalIF":3.0,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147755012","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":"From Kinetic Gateways to Thermodynamic Locking: Unveiling the Dynamic Adsorption Landscape of CO on Pt(111).","authors":"Kaiyi Zhao, Jun Chen","doi":"10.1002/jcc.70375","DOIUrl":"10.1002/jcc.70375","url":null,"abstract":"<p><p>The adsorption of CO on Pt(111) serves as a benchmark system in surface science, yet resolving the discrepancies between theoretical predictions and experimental observations regarding site preference and structural evolution remains a challenge. Here, we present a comprehensive coverage-temperature study that combines generalized simulated annealing on a high-precision potential energy surface (PES) with molecular dynamics-based free energy calculations. Our statistical analysis reveals that surface relaxation plays a decisive role. It enhances the stability of <math> <semantics><mrow><mi>t</mi> <mi>o</mi> <mi>p</mi></mrow> <annotation>$$ top $$</annotation></semantics> </math> sites at low coverage and accurately captures the adsorbate-induced surface distortion at saturation (0.750 ML), driving the densely packed adlayer into a symmetry-broken configuration proximal to the <math> <semantics><mrow><mi>b</mi> <mi>r</mi> <mi>i</mi> <mi>d</mi> <mi>g</mi> <mi>e</mi></mrow> <annotation>$$ bridge $$</annotation></semantics> </math> sites. Crucially, free energy landscapes reveal a non-monotonic evolution of surface mobility. A critical \"kinetic gateway\" at <math> <semantics><mrow><mo>∼</mo> <mn>0</mn> <mo>.</mo> <mn>611</mn></mrow> <annotation>$$ sim 0.611 $$</annotation></semantics> </math>  ML was identified, where migration barriers between <math> <semantics><mrow><mi>t</mi> <mi>o</mi> <mi>p</mi></mrow> <annotation>$$ top $$</annotation></semantics> </math> , <math> <semantics><mrow><mi>b</mi> <mi>r</mi> <mi>i</mi> <mi>d</mi> <mi>g</mi> <mi>e</mi></mrow> <annotation>$$ bridge $$</annotation></semantics> </math> , and <math> <semantics><mrow><mi>h</mi> <mi>o</mi> <mi>l</mi> <mi>l</mi> <mi>o</mi> <mi>w</mi></mrow> <annotation>$$ hollow $$</annotation></semantics> </math> sites nearly vanish, creating a highly fluid phase that facilitates complex changes of adlayer structure. In contrast, at the saturation limit, the CO adlayer becomes thermodynamically locked into deep potential wells with high diffusion barriers, indicative of a rigid \"catalyst poisoning\" state. These findings bridge the gap between zero-temperature static models and finite-temperature experimental realities, offering a unified theoretical framework for understanding the dynamic interplay between thermodynamic site competition and kinetic accessibility.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"47 11","pages":"e70375"},"PeriodicalIF":4.8,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147727832","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":"Partial Sigma Covalent Bonding in Transition Metals.","authors":"Lam H Nguyen,Thanh N Truong","doi":"10.1002/jcc.70373","DOIUrl":"https://doi.org/10.1002/jcc.70373","url":null,"abstract":"This work establishes partial σ-covalent bonding as a general electronic phenomenon extending from main-group biradicals to d8-d8 transition-metal systems (Co(I), Rh(I), Ir(I)). Using dispersion-corrected DFT (B3LYP-D3/def2-TZVP for transition metals and 6-31+G(d) for other elements) in combination with Wiberg bond index and frontier molecular orbital analyses, we show that partial σ-bonding is strongly governed by ligand field and orbital symmetry. While shorter metal-metal distances correlate with larger bond orders, singlet-triplet energetic differences arise from competition between ligand-field splitting and exchange energy and spin-orbit coupling. Compared to isolated metal-metal ion dimers at the same distance, both ligand types in the study modify not only the orbital characters but also the frontier orbital energy levels. Strong field C-donor ligands significantly widen the HOMO-LUMO gap while changing orbital ordering so that the HOMO has dz 2-dz 2 antibonding character and the LUMO has a bonding pz-pz orbital. Consequently, it leads to triplet-dominant metal-metal bonding, (WBOTriplet = 0.4; dM-M = 2.9 Å). In contrast, N-donor lantern organic frameworks (LOFs) narrow the HOMO-LUMO gap while alternating orbital ordering so that the HOMO becomes the ligand-based bonding π-orbital and the LUMO corresponds to a dz 2-dz 2 antibonding orbital, thereby enabling substantial σ-bonding in both spin states (WBOTriplet = 0.3 with dM-M = 3.1 Å; and WBOSinglet = 0.7 with dM-M = 2.7 Å). More importantly, N-donor LOF environments significantly reduce the HOMO-LUMO gap up to 2.00 eV relative to comparable conventional systems, suggests a viable strategy for band gap engineering at the single-unit-cell level, without requiring infinite stacking.","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"154 1","pages":"e70373"},"PeriodicalIF":3.0,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147755011","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":"Comprehensive Modeling of Acetone Clusters: QTAIM Analysis and QCE Study.","authors":"Juda Baikété,Alhadji Malloum,Jeanet Conradie","doi":"10.1002/jcc.70380","DOIUrl":"https://doi.org/10.1002/jcc.70380","url":null,"abstract":"In molecular research, comprehending the microscopic source of the macroscopic characteristics of polar aprotic solvents continues to be a significant difficulty. In order to bridge the gap between cluster-scale interactions and liquid acetone properties, we present a thorough quantum-chemical and statistical modeling of neutral acetone clusters in this work. The ABCluster algorithm was used to thoroughly explore the potential energy surface. High-level density functional theory calculations at the MN12SX-D3/def2-TZVP level were then performed, benchmarked against DLPNO-CCSD(T)/CBS reference energies. A thorough Quantum Theory of Atoms in Molecules (QTAIM) analysis of the nature and hierarchy of intermolecular interactions revealed a cooperative network dominated by dipole-dipole O⋯C and O⋯O interactions, supplemented by numerous weak C-H⋯O, H⋯C, and H⋯H dispersive contacts. The application of the QCE theory predicts a distribution dominated by trimers at low temperatures (T< 200 K), leading to a predominance of monomers above 260-280 K, reflecting the subtle equilibrium between electrostatic stabilization and entropic effects. The model reproduces experimental thermodynamic properties, such as the thermal capacity (Cp) between 200 and 375 K and infrared spectra at 300 K, with the calculated band of elongation C=O (1710 cm-1) being just 5 cm-1 from the experimental value (1715 cm-1). The thermodynamic properties and infrared spectrum of liquid acetone predicted by QCE show excellent agreement with experimental data, thus validating the integrated DFT-QTAIM-QCE approach. This work provides the first complete QCE characterization of pure liquid acetone, demonstrating that its macroscopic properties emerge from a dynamic equilibrium of small, weakly-bound clusters rather than extended hydrogen-bonded networks, and establishes a validated computational framework for predicting liquid-phase properties from ab initio cluster data.","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"140 1","pages":"e70380"},"PeriodicalIF":3.0,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147719468","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":"The Reactivity of Bispidine Ligand Based Iron(IV) and Iron(V) Oxido Species for the Demethylation of Acetic Acid.","authors":"Gunasekaran Velmurugan,Peter Comba","doi":"10.1002/jcc.70369","DOIUrl":"https://doi.org/10.1002/jcc.70369","url":null,"abstract":"The high valent bispidine iron-oxido complexes LFeIV═O and LFeV═O show exceptionally high reactivity for C-H abstraction reactions. While the reactivity, electronics of the reactive species and general mechanisms have been studied in detail before, differences in reactivity of [(L)FeIV═O]2+ and [(L)FeV═O]3+, specifically for the demethylation of acetic acid, remained unexplored. Following experimental work of the C-H abstraction reaction by ferryl complexes of tetradentate bispidine ligands with acetic acid as substrate, this reaction was investigated with computational methods. A density functional theory (DFT) study of the iron bispidine catalyzed mechanism with hydrogen peroxide as oxidant and acetic acid as substrate and precursor of various small organic products, specifically methane, formaldehyde and formic acid, is used to analyze details of the reaction mechanism and specifically also to investigate the influence of different oxidation states of iron on this reaction. Therefore, two pathways, catalyzed by bispidine based [(L)FeIV═O]2+ and [(L)FeV═O]3+ species with acetic acid were considered. The computational analysis confirms that the rate-determining step of the demethylation is C-H abstraction at C2 of acetic acid, leading to a radical intermediate that leads to the various products. The [(L)FeV═O]3+ catalyzed reaction is found to be more efficient than that based on [(L)FeIV═O]2+. Reasons for the different reactivities have been explored by the WB index, EDA and an NBO analysis.","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"65 1","pages":"e70369"},"PeriodicalIF":3.0,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147731403","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":"Statistical Protein-Protein Interaction Analysis of HER2-Pertuzumab Complex by the Fragment Molecular Orbital Method.","authors":"Yusuke Enomoto,Yoshiharu Mori,Kaori Fukuzawa,Shigenori Tanaka","doi":"10.1002/jcc.70382","DOIUrl":"https://doi.org/10.1002/jcc.70382","url":null,"abstract":"Accurate quantum-chemical analysis of protein-protein interactions (PPIs) requires a statistically sound treatment of conformational fluctuations in addition to electronic structure accuracy. Although molecular dynamics (MD) simulations have been combined with the fragment molecular orbital (FMO) method in previous studies, most approaches rely on a limited number of time-sampled snapshots and simple averaging, without explicitly accounting for underlying conformational populations. Here, we present an MD + FMO framework that incorporates structural clustering and population-weighted ensemble averaging to overcome this limitation. Large MD ensembles are compressed into a small number of representative conformational clusters, and FMO interaction analyses are performed for each representative structure. Inter-fragment interaction energies (IFIEs) are then evaluated as population-weighted ensemble averages, enabling efficient and physically meaningful incorporation of finite-temperature conformational statistics. The method is applied to the HER2-Pertuzumab antigen-antibody complex, including wild-type and point mutants with experimentally characterized binding affinities. The population-weighted FMO results reproduce experimental binding trends and, through residue-level interaction analysis, reveal how conformational redistribution and local interaction networks cooperatively modulate binding energetics, highlighting the roles of loop flexibility and salt-bridge stability. This approach provides a general framework for ensemble-aware quantum-chemical investigation of PPIs.","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"1 1","pages":"e70382"},"PeriodicalIF":3.0,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147735317","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":"A Computational Modeling of ADLumin Chemiluminescence: Oxygenation and Dioxetanone Formation.","authors":"Carly Wickizer, Chance Lander, Zheng Pei, Wai Tak Yip, Chongzhao Ran, Yihan Shao","doi":"10.1002/jcc.70372","DOIUrl":"10.1002/jcc.70372","url":null,"abstract":"<p><p>ADLumin is a new class of turn-on chemiluminescent probes that have shown increased luminescent intensity in the presence of amyloid beta ( <math> <semantics><mrow><mi>A</mi> <mi>β</mi></mrow> <annotation>$$ mathrm{A}beta $$</annotation></semantics> </math> ) plaques, which are commonly associated with Alzheimer's disease (AD). ADLumin shares an imidazopyrazinone (IPO) moiety with the well-known Cypridina luciferin, which reacts with O₂ and produces bioluminescence. While the reaction mechanism for many other luciferins has been studied extensively, the chemiluminescent mechanism for ADLumin molecules has yet to be modeled computationally. In this work, we focus on the exploration of potential reaction mechanism for the dioxetanone formation in ADLumin-5, which has shown stronger chemiluminescence in the presence of <math> <semantics><mrow><mi>A</mi> <mi>β</mi></mrow> <annotation>$$ mathrm{A}beta $$</annotation></semantics> </math> plaques than other ADLumin molecules. Our density functional theory calculations predict thermally accessible energy barriers for three separate reaction paths, which we refer to as A, B, and B', respectively. These mechanisms differ in <math> <semantics> <mrow><msub><mi>O</mi> <mn>2</mn></msub> </mrow> <annotation>$$ {mathrm{O}}_2 $$</annotation></semantics> </math> binding sites, all with comparable singlet-triplet minimum energy crossing point (MECP) energies. While paths A and B are similar to those previously studied for the oxidation of Cypridina luciferin, our calculations revealed a bifurcating crossing point connecting path B and an alternative path B'. Overall, our results suggest that path B is the most energetically favorable among the three pathways for ADLumin-5.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"47 11","pages":"e70372"},"PeriodicalIF":4.8,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13088030/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147696879","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}