Precision ChemistryPub Date : 2026-10-26Epub Date: 2026-09-21DOI: 10.1021/prechem.6c00084
Saber Mirzaei, M. Saeed Mirzaei, Victor M. Espinoza Castro, Marcelo Videa, Hormoz Khosravi, Raúl Hernández Sánchez
{"title":"A Pyrene-Embedded Molecular Nanotube with Donor–Acceptor Properties","authors":"Saber Mirzaei, M. Saeed Mirzaei, Victor M. Espinoza Castro, Marcelo Videa, Hormoz Khosravi, Raúl Hernández Sánchez","doi":"10.1021/prechem.6c00084","DOIUrl":"https://doi.org/10.1021/prechem.6c00084","url":null,"abstract":"<p>Shape-persistent pyrene-embeddedmacrocycles remain scarce,andtubular conjugated molecules with intrinsic donor–acceptor(D–A) character have only recently emerged, largely within[<em>n</em>]cyclo-<em>para</em>-phenylene-based systems.Here we introduce a structurally distinct pyrene-containing nanotube(<strong>Pyr</strong><sub><strong>4</strong></sub>), synthesized through atemplated approach using an <em>n</em>-pentyl resorcin[4]arene,in which pyrene units and quinoxaline walls form an integrated D–Aframework. Upon light excitation, <strong>Pyr</strong><sub><strong>4</strong></sub> displays behavior consistent with internal charge-transfer(ICT) between the pyrene donor (D) and the quinoxaline acceptor (A).The analogue with tolyl groups replacing pyrene (<strong>Tol</strong><sub><strong>4</strong></sub>) shows markedly weaker D–A behavior.This assignment is supported by electrochemical studies, frontiermolecular orbital analysis, and fluorescence solvatochromism, whereemission shifts bathochromically by roughly 100 nm from 468 nm inhexane to 564 nm in DMSO. The fluorescence quantum yield (<em>ϕ</em><sub>f</sub>) falls with increasing solvent polarity,consistent with a stabilized charge-transfer state. In DCM, <strong>Pyr</strong><sub><strong>4</strong></sub> emits at 528 nm (<em>ϕ</em><sub>f</sub> = 0.2), red-shifted relative to previously reportedpyrene-containing conjugated macrocycles.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 10","pages":"1616–1621"},"PeriodicalIF":7.7,"publicationDate":"2026-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149282216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Precision ChemistryPub Date : 2026-10-26Epub Date: 2026-09-28DOI: 10.1021/prechem.6c00083
Wenji Bao, Ailing Su, Denggerile Ao, Lu Ga, Lan Yu, Jun Ai
{"title":"Structural Empowerment Sensing: Decoding the Structure–Activity Relationship and Detection Application of G-Quadruplex Aptamer","authors":"Wenji Bao, Ailing Su, Denggerile Ao, Lu Ga, Lan Yu, Jun Ai","doi":"10.1021/prechem.6c00083","DOIUrl":"https://doi.org/10.1021/prechem.6c00083","url":null,"abstract":"<p>G-Quadruplex (G4) aptamers have emergedas versatile functionalnucleic acid architectures for biosensing because of their uniqueconformational plasticity, programmable topologies, and intrinsicsignal-regulation capabilities. Unlike conventional recognition elementsthat mainly function as passive binding scaffolds, G4 aptamers canactively regulate signal generation and transduction through topology-dependentstructural dynamics. Increasing evidence indicates that biosensingperformance is closely governed by conformational energetics, foldingkinetics, loop organization, ion coordination, and nano-interfacialcoupling. This review summarizes recent advances in structure-guidedG4 aptamer biosensing from the perspective of “structural empowerment”,where conformational architectures directly determine sensing behaviorand analytical output. We first discuss the structural fundamentalsof G4 aptamers, including topology diversity, thermodynamic stability,folding pathways, and environmental responsiveness, emphasizing theirinfluence on molecular recognition and signal accessibility. We thenanalyze the mechanistic relationship between G4 conformational transitionsand multiple signal transduction modes, including fluorescence, electrochemical,colorimetric, surface-enhanced Raman scattering, photoelectrochemical,and catalytic sensing systems. Particular attention is given to theintegration of G4 architectures with CRISPR platforms, nanozymes,DNA amplification circuits, metal–organic frameworks, and nanointerfacialengineering strategies. Importantly, this review establishes a structure–performanceframework correlating G4 topological features and kinetic behaviorswith analytical outcomes. Current limitations, including structuralpolymorphism, ionic dependence, reproducibility issues, and limitedquantitative predictability, are critically discussed. Finally, futureopportunities in adaptive biosensing, intelligent molecular interfaces,and AI-assisted structural design are highlighted. This review establishesa quantitative structure–performance framework by correlatingG4 structural descriptors, conformational energetics, kinetic parameters,and analytical outputs, providing a basis for predictive design ofG4-based sensing systems.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 10","pages":"1594–1615"},"PeriodicalIF":7.7,"publicationDate":"2026-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149282064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Precision ChemistryPub Date : 2026-10-26Epub Date: 2026-04-30DOI: 10.1021/prechem.6c00014
Yingling Liao, Jinhong Li, Zitong Wang, Yibin Mao, Li Shi, Wenbin Lin
{"title":"Precise Integration of Photosensitizing and Catalytic Units into Stable Metal–Organic Frameworks for Efficient CO2 Reduction","authors":"Yingling Liao, Jinhong Li, Zitong Wang, Yibin Mao, Li Shi, Wenbin Lin","doi":"10.1021/prechem.6c00014","DOIUrl":"https://doi.org/10.1021/prechem.6c00014","url":null,"abstract":"<p>A series of multifunctional metal–organic framework(MOF)photocatalysts, <strong>Hf-IrF-DBP-M</strong> (M = Fe, Co, or Ni), weredeveloped using a modular postsynthetic strategy that precisely integratesIr-based photosensitizers (Ir-PSs) with transition metal catalyticunits into a Hf-based MOF. This design enables systematic tuning ofthe interaction between metal sites and Ir-PSs to enhance photocatalyticCO<sub>2</sub> reduction. Among these, <strong>Hf-IrF-DBP-Fe</strong> exhibitedthe best performance, achieving CO turnover numbers of 3361 after5 h and 8510 after 24 h of visible-light irradiation, with CO selectivityexceeding 98%. This activity is approximately 187 times higher thanthat of the Ir-PS-only control. Fluorescence quenching and electrochemicalstudies revealed efficient electron transfer from photoexcited andreduced Ir-PSs to the Fe center, facilitated by the ∼6 Åspatial proximity that promotes charge transport. Moreover, the Fe-basedMOF also demonstrated excellent structural stability and recyclability,underscoring its potential as a robust platform for solar-driven CO<sub>2</sub> conversion.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 10","pages":"1639–1644"},"PeriodicalIF":7.7,"publicationDate":"2026-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149282007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Precision ChemistryPub Date : 2026-09-28Epub Date: 2026-03-25DOI: 10.1021/prechem.5c00446
Li Zhang, Xin Wang, Zhengbiao Zhang
{"title":"Chemically Recyclable Polymers: Tunable Performance Enabled by Precision Ring-Opening (Co)polymerization","authors":"Li Zhang, Xin Wang, Zhengbiao Zhang","doi":"10.1021/prechem.5c00446","DOIUrl":"https://doi.org/10.1021/prechem.5c00446","url":null,"abstract":"<p>Chemicalrecycling to monomers (CRM) stands as a cornerstonefora circular plastics economy by enabling the closed-loop regenerationof high-purity monomers from waste polymers without compromising materialproperties. However, the key challenge lies in how to reconcile robustperformance with efficient depolymerization under mild conditions.This perspective highlights that precise ring-opening (co)polymerization(PROP), enabled by advanced catalytic strategies to exert exactingcontrol over polymer chain architecture, represents a powerful andpromising approach. We systematically illustrate how PROP facilitatesthe rational design of polymers by tailoring molecular parameterssuch as molecular weight/dispersity, stereoregularity, and copolymersequence. This structural precision governs key aggregation statecharacteristics, including crystallinity, chain packing, and conformationalbehavior, etc., thereby directly modulating macroscopic material propertiesand enabling designed recyclability. By summarizing recent PROP-drivenadvancements, we present a bottom-up synthetic strategy that linkspolymer microstructure and macroscopic properties. Finally, we outlineremaining challenges and future research directions, underscoringthe importance of next-generation catalytic systems and rigorous life-cycleassessments to translate these approaches from the laboratory to industrialscale.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 9","pages":"1253–1272"},"PeriodicalIF":7.7,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149071076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Precision ChemistryPub Date : 2026-09-28Epub Date: 2026-07-04DOI: 10.1021/prechem.6c00059
Xuan Yang, Yanbo Wang, Yunyi Li, Ke Wen, Huikang Liu, Jiatong Zhang, Zhengxing Wu, Zehua Yang, Wanbin Zhang
{"title":"Intermolecular Selective 1,2-Aminohydroxylation of 1,3-Dienes Enabled by Palladium/Copper/Oxygen Cooperation","authors":"Xuan Yang, Yanbo Wang, Yunyi Li, Ke Wen, Huikang Liu, Jiatong Zhang, Zhengxing Wu, Zehua Yang, Wanbin Zhang","doi":"10.1021/prechem.6c00059","DOIUrl":"https://doi.org/10.1021/prechem.6c00059","url":null,"abstract":"<p>β-Amino alcohols are importantstructural motifs that arewidely present in pharmaceutical molecules and natural products withsignificant biological activities, making the development of syntheticmethodologies for their preparation a long-standing research focus.Among current synthetic approaches, 1,2-aminohydroxylation of alkenesoffers a direct route to β-amino alcohols. In particular, metal-catalyzed1,2-aminohydroxylation of alkenes represents an efficient methodology.However, existing methods are restricted to intramolecular reactionsor rely on either directing groups or active reagents (preoxidizednitrogen sources or special oxidants). Therefore, the developmentof a more general catalytic system that does not require intramolecularreactions, directing groups, or active reagents has remained highlydesirable. Herein, we report an intermolecular selective 1,2-aminohydroxylationof 2,3-disubstituted 1,3-dienes enabled by palladium/copper/oxygencooperation, using a simple nitrogen source. Notably, for 2,3-dialkyl-1,3-dienesbearing different alkyl groups, this aminohydroxylation enables alkylrecognition, favoring the less-hindered double bond with moderateto good chemoselectivity. This methodology provides a direct and powerfulroute to the synthesis of β-amino alcohols.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 9","pages":"1366–1374"},"PeriodicalIF":7.7,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149071080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Precision ChemistryPub Date : 2026-09-28Epub Date: 2026-04-03DOI: 10.1021/prechem.5c00409
Zahra Bozorgmehr, Janine Peeters, Wout Milis, Laurens A. J. Rutgeerts, Nezha Badi, Xiaoyu Tan, Cédric Van Goethem, Sareh Rezaei Hosseinabadi, Filip E. Du Prez, Guy Koeckelberghs, Ivo F. J. Vankelecom
{"title":"A Support-Free Strategy to Synthesize Sequence-Defined Macromolecules Using Solvent-Resistant Nanofiltration","authors":"Zahra Bozorgmehr, Janine Peeters, Wout Milis, Laurens A. J. Rutgeerts, Nezha Badi, Xiaoyu Tan, Cédric Van Goethem, Sareh Rezaei Hosseinabadi, Filip E. Du Prez, Guy Koeckelberghs, Ivo F. J. Vankelecom","doi":"10.1021/prechem.5c00409","DOIUrl":"https://doi.org/10.1021/prechem.5c00409","url":null,"abstract":"<p>Sequence-defined macromolecules (SDMs)offer tremendous promisefor critical applications like data storage, optoelectronics, or biomimetics,but their synthesis remains particularly challenging. A generic SDMsynthesis strategy is reported now using a support-free orthogonalapproach starting from single monomers to produce SDMs. The proceduredoes not require any support, protection, or deprotection steps, nordoes it require solvent switches. Crucially, each reaction step isfollowed by purification using solvent-resistant nanofiltration toensure product retention from the reaction mixture with the completeremoval of impurities (excess reagents, catalyst, byproducts). Thesharp molecular weight resolution of well-tuned epoxy-based membranesrenders this strategy highly efficient and versatile, as proven hereby applying varying reactions, monomer types, and sizes to preparetwo different sequence-defined conjugated macromolecules (SDCMs).Demonstrating the effectiveness of these membrane separations to purifySDCMs across very diverse conditions thus highlights the transformativepotential of advanced membrane technology for SDM synthesis. Overall,a robust foundation is provided for advancing SDM development fromsingle monomers to complex, high-purity oligomers.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 9","pages":"1386–1394"},"PeriodicalIF":7.7,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149067490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Precision ChemistryPub Date : 2026-09-28Epub Date: 2026-03-12DOI: 10.1021/prechem.6c00010
Xiang-Jing Kong, Tao He, Tang-Hao Liu, Ying-Jie Wang, You-Tuo Zhang, Jian-Rong Li
{"title":"Isoreticular Ni8-Dipyrazolate Frameworks for Reversible Low-Humidity Water Vapor Sorption","authors":"Xiang-Jing Kong, Tao He, Tang-Hao Liu, Ying-Jie Wang, You-Tuo Zhang, Jian-Rong Li","doi":"10.1021/prechem.6c00010","DOIUrl":"https://doi.org/10.1021/prechem.6c00010","url":null,"abstract":"<p>Water vapor sorption in metal–organic frameworks(MOFs)is governed by a delicate interplay between framework topology, poredimension, and distribution of water-binding sites. Isoreticular MOFsprovide a powerful platform to disentangle these factors, yet directcomparisons that isolate the role of the metal node remain rare. Herein,we report a systematic study of water vapor adsorption in a familyof <strong>fcu</strong>-type Ni<sub>8</sub>-dipyrazolate frameworks, BUT-191–BUT-194(BUT = Beijing University of Technology), constructed from a seriesof dipyrazolate ligands incorporating various heteroaromatic cores,including pyridyl, pyrimidyl, pyrazinyl, and pyridazinyl. All fourNi<sub>8</sub> frameworks exhibit exceptional chemical stability underharsh aqueous conditions. Water vapor sorption measurements at 298K reveal pronounced S-shaped isotherms with steep uptake below ∼32%relative humidity (RH), with a maximum water uptake of up to 0.59g g<sup>–1</sup>. In contrast to previously reported isoreticularCo<sub>8</sub>-dipyrazolate frameworks, no detectable redox transformationof the metal node is observed in the Ni<sub>8</sub> analogues duringwater sorption, enabling fully reversible adsorption–desorptionbehavior with excellent cycling stability. Particle size control experimentsfurther reveal that hysteresis can be effectively suppressed withoutsacrificing the adsorption capacity, highlighting the role of masstransport in tuning water sorption reversibility. These findings providefundamental insights into metal-node-dependent water sorption mechanismsin robust azolate MOFs, offering practical guidelines for the rationaldesign of recyclable water vapor sorbents.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 9","pages":"1440–1446"},"PeriodicalIF":7.7,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149067456","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Precision ChemistryPub Date : 2026-09-28Epub Date: 2026-04-27DOI: 10.1021/prechem.5c00407
Masoud Mansouri, Fernando Martín
{"title":"Excitonic Engineering in 2D-SiC through Organic Donor–Acceptor Adsorption","authors":"Masoud Mansouri, Fernando Martín","doi":"10.1021/prechem.5c00407","DOIUrl":"https://doi.org/10.1021/prechem.5c00407","url":null,"abstract":"<p>Controlling electronic excitationsat molecule-semiconductorinterfacesis key to designing hybrid optoelectronics. Using many-body perturbationtheory, we study monolayer and bilayer SiC and their interfaces withfour organic molecules bearing donor and/or acceptor substituents.Pristine monolayer SiC hosts strongly bound excitons with opticalactivity in the ultraviolet. Upon stable physisorption, new molecule-derivedexcitons emerge in the visible range. Through a detailed quantitativeanalysis of these excitons and the corresponding free-standing molecularexcitations, we show that donor–acceptor molecules with predominantintramolecular charge-transfer excitation largely retain their characterupon adsorption and undergo only modest optical redshifts in responseto the substrate-induced screening. In contrast, donor-only or acceptor-onlymolecules with predominantly localized excitations exhibit significantlylarger redshifts after adsorption. Bilayer SiC with stronger screeningamplifies these shifts. The magnitude of the optical redshift reflectsthe competition between quasiparticle gap renormalization and thesimultaneous reduction in exciton binding energy. This balance iscontrolled by the spatial distribution of the frontier orbitals atthe interface and by the extent of electron-hole overlap within theexciton. Our results highlight the interplay between intrinsic molecularpolarizability, excitonic characteristics, and substrate-induced screeningeffects as complementary knobs for tuning interfacial level alignmentand optical functionality in molecule-semiconductor heterostructures.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 9","pages":"1375–1385"},"PeriodicalIF":7.7,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149067472","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Reticularized Silver Nanoclusters: From Luminescence to Sensing","authors":"Tsukasa Irie, Tokuhisa Kawawaki, Saikat Das, Yuichi Negishi","doi":"10.1021/prechem.6c00097","DOIUrl":"https://doi.org/10.1021/prechem.6c00097","url":null,"abstract":"<p>Silver nanoclusters (Ag NCs) occupya rare chemical spacewhereatomic precision, quantum-confined electronic structures, and richexcited-state behavior converge, yet their practical utility is oftenlimited by structural fragility, environmental sensitivity, and weakprocessability. Reticularization offers a powerful solution by transformingdiscrete Ag NCs into crystalline extended architectures in which clustercores, protective ligands, bridging linkers, and pore environmentsoperate as an integrated functional lattice. This Review examinesreticularized Ag NCs, or Ag nanocluster metal–organic frameworks(Ag NCMOFs), as an emerging class of programmable optical and sensingmaterials. We discuss how Ag cluster nuclearity, ligand-shell chemistry,linker electronics, framework dimensionality, topology, and confinementcollectively dictate stability, intercluster communication, charge-transferpathways, and luminescence. Particular attention is devoted to thephotophysical consequences of reticular assembly, including framework-rigidifiedemission, cluster–linker excited states, triplet-state activation,ratiometric fluorescence–phosphorescence, guest-modulated colorchanges, circularly polarized luminescence, and optical memory. Wethen highlight sensing platforms in which crystalline Ag-cluster frameworkstranslate oxygen diffusion, volatile-organic-compound uptake, explosiverecognition, metal-ion binding, antibiotic interaction, amino-acidrecognition, and water-induced lattice transformation into opticalor Raman-readable outputs. Beyond sensing, we survey emerging rolesin catalysis, electrocatalysis, photonics, electronics, antimicrobialinterfaces, and molecular diagnostics. By connecting atomic structureto framework-level function, this Review presents Ag NCMOFs not assimple assemblies of emissive clusters, but as reticularized quantummaterials in which periodic order converts fragile molecular emittersinto robust, adaptive, and information-rich functional solids.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 9","pages":"1332–1365"},"PeriodicalIF":7.7,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149067614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Precision ChemistryPub Date : 2026-09-28Epub Date: 2026-03-30DOI: 10.1021/prechem.5c00445
Wei Liu, Wenjie Dou
{"title":"Implicitly Restarted Lanczos Enables Chemically Accurate Shallow Neural Quantum States","authors":"Wei Liu, Wenjie Dou","doi":"10.1021/prechem.5c00445","DOIUrl":"https://doi.org/10.1021/prechem.5c00445","url":null,"abstract":"<p>The variational optimization of neural quantum states(NQS) ishindered by the slow convergence and numerical instability of conventionaloptimizers. We address this bottleneck by introducing the implicitlyrestarted Lanczos (IRL) method as the core engine for NQS training.Our approach recasts the parameter update problem into a Hermitianeigenvalue problem that IRL solves efficiently, automatically determiningthe optimal descent direction and step size without hyperparametertuning. We demonstrate that IRL enables shallow NQS architecturesto achieve extreme precision in just 3–5 optimization steps,dramatically outperforming existing methods, including minimum-stepstochastic reconfiguration (MinSR). For the N<sub>2</sub> dissociationcurve, IRL successfully trains a shallow NQS to match full configurationinteraction accuracy, validating its robust convergence in stronglycorrelated regimes. This work establishes IRL as an efficient androbust second-order optimization strategy for variational quantummodels.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 9","pages":"1395–1404"},"PeriodicalIF":7.7,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149067461","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}