Chem最新文献_第6页

Swarm intelligence for chemical reaction optimization 用于化学反应优化的群体智能

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 Epub Date: 2026-04-17 DOI: 10.1016/j.chempr.2026.103035

Rémi Schlama, Joshua W. Sin, Ryan P. Burwood, Kurt Püntener, Raphael Bigler, Philippe Schwaller

{"title":"Swarm intelligence for chemical reaction optimization","authors":"Rémi Schlama, Joshua W. Sin, Ryan P. Burwood, Kurt Püntener, Raphael Bigler, Philippe Schwaller","doi":"10.1016/j.chempr.2026.103035","DOIUrl":"10.1016/j.chempr.2026.103035","url":null,"abstract":"<div><div>We report ⍺-particle swarm optimization (PSO), a nature-inspired metaheuristic algorithm that augments canonical PSO with machine learning (ML) for highly parallel reaction optimization. Unlike black-box ML approaches that obscure decision-making processes, ⍺-PSO uses simple, physically intuitive swarm dynamics directly connected to experimental observables, enabling practitioners to understand each component driving optimization. We establish a theoretical framework for reaction landscape analysis using local Lipschitz constants to quantify reaction space “roughness,” from smoothly varying reaction surfaces to landscapes with many reactivity cliffs. This analysis guides adaptive ⍺-PSO parameter selection, optimizing performance for different reaction topologies. Evaluation of ⍺-PSO across pharmaceutically relevant reaction benchmarks demonstrates competitive performance with state-of-the-art Bayesian optimization (BO) methods, whereas two prospective high-throughput experimentation (HTE) campaigns showed that ⍺-PSO identified optimal reaction conditions more rapidly than BO. Alongside our open-source ⍺-PSO implementation, we release 989 new high-quality Pd-catalyzed Buchwald-Hartwig and Suzuki reactions generated in these campaigns.</div></div>","PeriodicalId":268,"journal":{"name":"Chem","volume":"12 9","pages":"Article 103035"},"PeriodicalIF":19.1,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148940615","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}

引用次数: 0

Molecular-scale engineering of sulfide solid electrolytes for all-solid-state batteries: Prospects and challenges 全固态电池硫化物固体电解质的分子工程：前景与挑战

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 Epub Date: 2026-08-24 DOI: 10.1016/j.chempr.2026.103206

Leonie Braks, Jang Wook Choi, Ali Coskun

引用次数: 0

Chem at 10: Hai-Bo Yang 10点化学：杨海波

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 DOI: 10.1016/j.chempr.2026.103251

Hai-Bo Yang

引用次数: 0

Designing molecular interfaces for stable hybrid organic-inorganic perovskites 稳定杂化有机-无机钙钛矿的分子界面设计

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 DOI: 10.1016/j.chempr.2026.103208

So Min Park

引用次数: 0

Structure-activity relationships at catalyst-pollutant interfaces in redox water purification 氧化还原水净化中催化剂-污染物界面的结构-活性关系

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 DOI: 10.1016/j.chempr.2026.103221

Jia-Fang Xie (谢佳芳), Jie-Jie Chen (陈洁洁), Shu-Hui Zhu (朱书汇), Shu-Yang Jin (靳舒阳), Yong-Mei Wu (武永梅), Ying-Lian Zheng (郑荧炼), Yu-Ming Zheng (郑煜铭), Han-Qing Yu (俞汉青)

{"title":"Structure-activity relationships at catalyst-pollutant interfaces in redox water purification","authors":"Jia-Fang Xie (谢佳芳), Jie-Jie Chen (陈洁洁), Shu-Hui Zhu (朱书汇), Shu-Yang Jin (靳舒阳), Yong-Mei Wu (武永梅), Ying-Lian Zheng (郑荧炼), Yu-Ming Zheng (郑煜铭), Han-Qing Yu (俞汉青)","doi":"10.1016/j.chempr.2026.103221","DOIUrl":"10.1016/j.chempr.2026.103221","url":null,"abstract":"<div><div>Redox water purification is hindered by the physicochemical diversity of pollutants and the dynamic nature of catalyst-solution interfaces. Conventional catalyst-centered structure-activity relationships (SARs) struggle to capture pollutant-dependent behavior, interfacial evolution, and reaction-regime switching under operating conditions. This review defines SARs at the catalyst-pollutant interface (interface SARs) as an integrative conceptual framework that couples dynamic interfacial descriptors, reaction-regime classification, and pollutant-driven inverse design to analyze catalytic performance in terms of catalyst structure, pollutant identity, reaction pathway, and microenvironmental regulation. Using refractory organic pollutants, nitrate, and carbon dioxide as representative cases, we use this framework to reorganize existing studies on how interfacial structure and dynamics govern activity, selectivity, and stability and how these effects can be resolved through interface construction, operando characterization, and multiscale modeling. Finally, the review outlines how interface SARs can inform catalyst design while clarifying opportunities and limitations for catalytic systems in complex wastewater treatment.</div></div>","PeriodicalId":268,"journal":{"name":"Chem","volume":"12 9","pages":"Article 103221"},"PeriodicalIF":19.1,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148915188","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}

引用次数: 0

Knots by design: Turning a polymer entanglement into a topological synthon 设计结：将聚合物缠结转化为拓扑合成

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 DOI: 10.1016/j.chempr.2026.103214

Patrick S. Doyle

引用次数: 0

Molecular recognition guides ionic liquid design for mild PET depolymerization 分子识别指导离子液体设计温和的PET解聚

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 DOI: 10.1016/j.chempr.2026.103219

Louise Breloy, Marta Ximenis

引用次数: 0

Edge engineering of ultrasmall MoSx nanosheets with rich Co sites and S vacancies for polyaromatic hydrogenation 具有丰富Co位和S空位的超小MoSx纳米片的边缘工程

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 Epub Date: 2026-03-19 DOI: 10.1016/j.chempr.2026.102963

Kuan Huang (黄宽), Wenquan Wu (吴文权), Yongde Ma (马永德), Hongwei Zhang (张宏伟), Zhenping Cai (蔡镇平), Yanning Cao (曹彦宁), Wei Li (李伟), Lilong Jiang (江莉龙)

{"title":"Edge engineering of ultrasmall MoSx nanosheets with rich Co sites and S vacancies for polyaromatic hydrogenation","authors":"Kuan Huang (黄宽), Wenquan Wu (吴文权), Yongde Ma (马永德), Hongwei Zhang (张宏伟), Zhenping Cai (蔡镇平), Yanning Cao (曹彦宁), Wei Li (李伟), Lilong Jiang (江莉龙)","doi":"10.1016/j.chempr.2026.102963","DOIUrl":"10.1016/j.chempr.2026.102963","url":null,"abstract":"<div><div>Polyaromatic hydrogenation is a key process for effectively utilizing the ∼1.5 billion tons of liquid fuels. However, this process faces a trade-off between catalyst activity and stability. Herein, we address this challenges through edge engineering of ultrasmall MoS<sub><em>x</em></sub> nanosheets from well-designed ionic liquid (IL) precursors. The unique cation-anion pairs endow ILs with high oil solubility and thermal stability, enabling the <em>in situ</em> synthesis of MoS<sub><em>x</em></sub> nanosheets with one to three layers, lateral sizes of 3–6 nm, and readily cleavable edges with abundant Co sites and S vacancies. These features regulate the electronic structure of MoS<sub><em>x</em></sub> and enhance the catalytic hydrogenation of polyaromatics, affording 99.9 mol % of phenanthrene (PHE) conversion and 82.0 mol % of perhydrophenanthrene (PHP) selectivity. The turnover frequency (TOF) for PHE conversion reaches 59.1 h<sup>−1</sup> at 380°C, ranking this catalyst among the best reported for non-precious metals. Co-doped MoS<sub><em>x</em></sub> catalysts also show high stability and can be recycled without obvious deactivation.</div></div>","PeriodicalId":268,"journal":{"name":"Chem","volume":"12 9","pages":"Article 102963"},"PeriodicalIF":19.1,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148940614","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}

引用次数: 0

A metal-ion-linked self-assembled molecular layer as a robust hole-selective contact for perovskite solar cells 金属离子连接的自组装分子层作为钙钛矿太阳能电池的坚固的孔选择接触

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 Epub Date: 2026-03-27 DOI: 10.1016/j.chempr.2026.102965

Wei Zhou, Wenzhuo Li, Hao Chen, Mingyu Ma, Minyong Du, Junhan Xie, Zhiyi Yao, Chenglong Ge, Haobo Wu, Xin Wen, Yuedong Shi, Chengwu Ouyang, Wenjing Wang, Weixuan Liu, Gaoqi Liu, Hao Liang, Peihong Cheng, Wenjia Zhou, Erkan Aydin, Mingyang Wei, Zhijun Ning

{"title":"A metal-ion-linked self-assembled molecular layer as a robust hole-selective contact for perovskite solar cells","authors":"Wei Zhou, Wenzhuo Li, Hao Chen, Mingyu Ma, Minyong Du, Junhan Xie, Zhiyi Yao, Chenglong Ge, Haobo Wu, Xin Wen, Yuedong Shi, Chengwu Ouyang, Wenjing Wang, Weixuan Liu, Gaoqi Liu, Hao Liang, Peihong Cheng, Wenjia Zhou, Erkan Aydin, Mingyang Wei, Zhijun Ning","doi":"10.1016/j.chempr.2026.102965","DOIUrl":"10.1016/j.chempr.2026.102965","url":null,"abstract":"<div><div>Self-assembled monolayers (SAMs) as hole-selective contacts (HSCs) have driven efficiency improvements in inverted perovskite solar cells (PSCs) in recent years. However, their non-uniform coverage on metal oxide electrodes and stress-induced molecular desorption lead to interfacial recombination and compromise device operating stability. Here, we develop a metal-ion-linked self-assembled molecular layer (MiLSAM) as a robust HSC. Through a sequential assembly process, a molecular network with high-valent metal ions as crosslinking nodes is formed, enabling homogeneous substrate coverage and enhanced stability against surface restructuring. Inverted PSCs employing MiLSAM achieved a power conversion efficiency (PCE) of 26.71% (certified 26.46%), while 1 cm<sup>2</sup> devices delivered a PCE of 25.75%. Encapsulated devices retained 91% of their initial PCE after 2,000 h near the International Summit on Organic Photovoltaic Stability (ISOS)-D-3 (85°C, 85% RH) and 90% after 1,000 h of maximum power point tracking near ISOS-L-3 (85°C, 50% RH), demonstrating simultaneous gains in efficiency and operational stability.</div></div>","PeriodicalId":268,"journal":{"name":"Chem","volume":"12 9","pages":"Article 102965"},"PeriodicalIF":19.1,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147524523","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}

引用次数: 0

Array of bimetallic metallophthalocyanine-based metal-organic frameworks for chemiresistive detection and differentiation of toxic gases 基于金属酞菁的双金属-有机框架阵列，用于有毒气体的化学抗性检测和鉴别

IF 19.1 1区化学

Chem Pub Date : 2026-09-10 Epub Date: 2026-04-17 DOI: 10.1016/j.chempr.2026.103037

Evan L. Cline, Hyuk-Jun Noh, Georganna Benedetto, Gbenga Fabusola, Aiden Hawkins, Cory M. Simon, Katherine A. Mirica

{"title":"Array of bimetallic metallophthalocyanine-based metal-organic frameworks for chemiresistive detection and differentiation of toxic gases","authors":"Evan L. Cline, Hyuk-Jun Noh, Georganna Benedetto, Gbenga Fabusola, Aiden Hawkins, Cory M. Simon, Katherine A. Mirica","doi":"10.1016/j.chempr.2026.103037","DOIUrl":"10.1016/j.chempr.2026.103037","url":null,"abstract":"<div><div>Rapid, low-power, room-temperature gas sensors are essential for human health and safety. Conductive metal-organic frameworks (cMOFs), particularly bimetallic two-dimensional layered MOFs based on metallophthalocyanine (MPc), have emerged as modular chemiresistive materials capable of room-temperature and low-power operation with rapid responses to gaseous analytes. This paper describes the use of nine structurally analogous MPc-based cMOFs for the detection of toxic gases. When combined with both unsupervised and supervised machine learning algorithms to interpret the response pattern, this array achieves discrimination between H<sub>2</sub>S, NO, and CO analytes in N<sub>2</sub> at parts per million (ppm)-level concentrations. Spectroscopic studies and comparisons between the chemiresistive responses of the cMOFs revealed that their gaseous detection is dictated by the metal bis(dioxolene) moiety, which is involved in both gaseous analyte coordination and redox chemistry. This study opens the door to leveraging modular molecular design of reticular materials for strategic chemical detection in low-power, portable devices.</div></div>","PeriodicalId":268,"journal":{"name":"Chem","volume":"12 9","pages":"Article 103037"},"PeriodicalIF":19.1,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147726495","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}

引用次数: 0