{"results":[{"id":"ss_963e3287352051da5d113a3f511c2edc8a718a01","title":"A generative model for inorganic materials design","authors":[{"name":"Claudio Zeni"},{"name":"Robert Pinsler"},{"name":"Daniel Zügner"},{"name":"Andrew Fowler"},{"name":"Matthew Horton"},{"name":"Xiang Fu"},{"name":"Zilong Wang"},{"name":"Aliaksandra Shysheya"},{"name":"J. Crabbe"},{"name":"Shoko Ueda"},{"name":"Roberto Sordillo"},{"name":"Lixin Sun"},{"name":"Jake Smith"},{"name":"Bichlien H. Nguyen"},{"name":"H. Schulz"},{"name":"Sarah Lewis"},{"name":"Chin-Wei Huang"},{"name":"Ziheng Lu"},{"name":"Yichi Zhou"},{"name":"Han Yang"},{"name":"Hongxia Hao"},{"name":"Jielan Li"},{"name":"Chunlei Yang"},{"name":"Wenjie Li"},{"name":"Ryota Tomioka"},{"name":"Tian Xie"}],"abstract":"The design of functional materials with desired properties is essential in driving technological advances in areas such as energy storage, catalysis and carbon capture1, 2–3. Generative models accelerate materials design by directly generating new materials given desired property constraints, but current methods have a low success rate in proposing stable crystals or can satisfy only a limited set of property constraints4, 5, 6, 7, 8, 9, 10–11. Here we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. Compared with previous generative models4,12, structures produced by MatterGen are more than twice as likely to be new and stable, and more than ten times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, new materials with desired chemistry, symmetry and mechanical, electronic and magnetic properties. As a proof of concept, we synthesize one of the generated structures and measure its property value to be within 20% of our target. We believe that the quality of generated materials and the breadth of abilities of MatterGen represent an important advancement towards creating a foundational generative model for materials design. MatterGen is a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints.","source":"Semantic Scholar","year":2025,"language":"en","subjects":["Computer Science","Medicine"],"doi":"10.1038/s41586-025-08628-5","url":"https://www.semanticscholar.org/paper/963e3287352051da5d113a3f511c2edc8a718a01","is_open_access":true,"citations":402,"published_at":"","score":81.06},{"id":"ss_0966e4fd4910e1bd1be8f3d941bcb955ee01bfae","title":"Advanced Inorganic Chemistry","authors":[{"name":"F. Cotton"}],"abstract":"","source":"Semantic Scholar","year":1999,"language":"en","subjects":["Chemistry"],"doi":"10.5860/choice.37-0940","url":"https://www.semanticscholar.org/paper/0966e4fd4910e1bd1be8f3d941bcb955ee01bfae","pdf_url":"http://cds.cern.ch/record/643995/files/9780471199571_TOC.pdf","is_open_access":true,"citations":9123,"published_at":"","score":80},{"id":"ss_dee18699e098b1fbecef770f50018c2c920ba771","title":"Structural Inorganic Chemistry","authors":null,"abstract":"","source":"Semantic Scholar","year":1971,"language":"en","subjects":null,"doi":"10.1007/BF02164183","url":"https://www.semanticscholar.org/paper/dee18699e098b1fbecef770f50018c2c920ba771","pdf_url":"https://www.nature.com/articles/229453c0.pdf","is_open_access":true,"citations":4720,"published_at":"","score":80},{"id":"ss_3861e6311da484fa59f042d883010684ca676b94","title":"POLYHEDRON: The International Journal for Inorganic and Organometallic Chemistry","authors":[{"name":"S. W. Keller"}],"abstract":"","source":"Semantic Scholar","year":2003,"language":"en","subjects":["Chemistry"],"doi":"10.1016/S0277-5387(03)00511-4","url":"https://www.semanticscholar.org/paper/3861e6311da484fa59f042d883010684ca676b94","is_open_access":true,"citations":3585,"published_at":"","score":80},{"id":"ss_63d395e2f6101b26e6c9c924ca4543b5b0450d3e","title":"Inorganic Chemistry","authors":[{"name":"J. Kendall"}],"abstract":"","source":"Semantic Scholar","year":1944,"language":"en","subjects":["Chemistry"],"doi":"10.1038/153358a0","url":"https://www.semanticscholar.org/paper/63d395e2f6101b26e6c9c924ca4543b5b0450d3e","is_open_access":true,"citations":3098,"published_at":"","score":80},{"id":"ss_5d76073d1aa69fab621acd8a70de91af404f23c3","title":"Absolute Electronegativity and Hardness: Application to Inorganic Chemistry","authors":[{"name":"R. Pearson"}],"abstract":"","source":"Semantic Scholar","year":1988,"language":"en","subjects":["Chemistry"],"doi":"10.1021/IC00277A030","url":"https://www.semanticscholar.org/paper/5d76073d1aa69fab621acd8a70de91af404f23c3","is_open_access":true,"citations":3097,"published_at":"","score":80},{"id":"ss_c0f189ba30e082b6ddfa98dc03dbd1d17d39f1b6","title":"Inorganic chemistry; principles of structure and reactivity","authors":[{"name":"J. Huheey"}],"abstract":"","source":"Semantic Scholar","year":1972,"language":"en","subjects":["Chemistry"],"url":"https://www.semanticscholar.org/paper/c0f189ba30e082b6ddfa98dc03dbd1d17d39f1b6","is_open_access":true,"citations":2891,"published_at":"","score":80},{"id":"ss_69f6d1685abcbbaaa289154d605fc1336995d4ce","title":"The biological inorganic chemistry of zinc ions☆","authors":[{"name":"A. Krężel"},{"name":"W. Maret"}],"abstract":"The solution and complexation chemistry of zinc ions is the basis for zinc biology. In living organisms, zinc is redox-inert and has only one valence state: Zn(II). Its coordination environment in proteins is limited by oxygen, nitrogen, and sulfur donors from the side chains of a few amino acids. In an estimated 10% of all human proteins, zinc has a catalytic or structural function and remains bound during the lifetime of the protein. However, in other proteins zinc ions bind reversibly with dissociation and association rates commensurate with the requirements in regulation, transport, transfer, sensing, signalling, and storage. In contrast to the extensive knowledge about zinc proteins, the coordination chemistry of the “mobile” zinc ions in these processes, i.e. when not bound to proteins, is virtually unexplored and the mechanisms of ligand exchange are poorly understood. Knowledge of the biological inorganic chemistry of zinc ions is essential for understanding its cellular biology and for designing complexes that deliver zinc to proteins and chelating agents that remove zinc from proteins, for detecting zinc ion species by qualitative and quantitative analysis, and for proper planning and execution of experiments involving zinc ions and nanoparticles such as zinc oxide (ZnO). In most investigations, reference is made to zinc or Zn2+ without full appreciation of how biological zinc ions are buffered and how the d-block cation Zn2+ differs from s-block cations such as Ca2+ with regard to significantly higher affinity for ligands, preference for the donor atoms of ligands, and coordination dynamics. Zinc needs to be tightly controlled. The interaction with low molecular weight ligands such as water and inorganic and organic anions is highly relevant to its biology but in contrast to its coordination in proteins has not been discussed in the biochemical literature. From the discussion in this article, it is becoming evident that zinc ion speciation is important in zinc biochemistry and for biological recognition as a variety of low molecular weight zinc complexes have already been implicated in biological processes, e.g. with ATP, glutathione, citrate, ethylenediaminedisuccinic acid, nicotianamine, or bacillithiol.","source":"Semantic Scholar","year":2016,"language":"en","subjects":["Chemistry","Medicine"],"doi":"10.1016/j.abb.2016.04.010","url":"https://www.semanticscholar.org/paper/69f6d1685abcbbaaa289154d605fc1336995d4ce","pdf_url":"https://doi.org/10.1016/j.abb.2016.04.010","is_open_access":true,"citations":625,"published_at":"","score":78.75},{"id":"ss_5f47f5c338c280609f7672b6913ee158dfd91c65","title":"Ligand Chemistry of Inorganic Lead Halide Perovskite Nanocrystals","authors":[{"name":"Nadesh Fiuza-Maneiro"},{"name":"K. Sun"},{"name":"Iago López-Fernández"},{"name":"S. Gómez‐Graña"},{"name":"P. Müller‐Buschbaum"},{"name":"Lakshminarayana Polavarapu"}],"abstract":"","source":"Semantic Scholar","year":2023,"language":"en","subjects":null,"doi":"10.1021/acsenergylett.2c02363","url":"https://www.semanticscholar.org/paper/5f47f5c338c280609f7672b6913ee158dfd91c65","pdf_url":"https://doi.org/10.1021/acsenergylett.2c02363","is_open_access":true,"citations":251,"published_at":"","score":74.53},{"id":"ss_77b1785819d904c3510b9e9a8a8f417060e6269a","title":"NAMI-A and KP1019/1339, Two Iconic Ruthenium Anticancer Drug Candidates Face-to-Face: A Case Story in Medicinal Inorganic Chemistry","authors":[{"name":"E. Alessio"},{"name":"L. Messori"}],"abstract":"NAMI-A ((ImH)[trans-RuCl4(dmso-S)(Im)], Im = imidazole) and KP1019/1339 (KP1019 = (IndH)[trans-RuCl4(Ind)2], Ind = indazole; KP1339 = Na[trans-RuCl4(Ind)2]) are two structurally related ruthenium(III) coordination compounds that have attracted a lot of attention in the medicinal inorganic chemistry scientific community as promising anticancer drug candidates. This has led to a considerable amount of studies on their respective chemico-biological features and to the eventual admission of both to clinical trials. The encouraging pharmacological performances qualified KP1019 mainly as a cytotoxic agent for the treatment of platinum-resistant colorectal cancers, whereas the non-cytotoxic NAMI-A has gained the reputation of being a very effective antimetastatic drug. A critical and strictly comparative analysis of the studies conducted so far on NAMI-A and KP1019 allows us to define the state of the art of these experimental ruthenium drugs in terms of the respective pharmacological profiles and potential clinical applications, and to gain some insight into the inherent molecular mechanisms. Despite their evident structural relatedness, deeply distinct biological and pharmacological profiles do emerge. Overall, these two iconic ruthenium complexes form an exemplary and unique case in the field of medicinal inorganic chemistry.","source":"Semantic Scholar","year":2019,"language":"en","subjects":["Chemistry","Medicine"],"doi":"10.3390/molecules24101995","url":"https://www.semanticscholar.org/paper/77b1785819d904c3510b9e9a8a8f417060e6269a","pdf_url":"https://www.mdpi.com/1420-3049/24/10/1995/pdf?version=1558689913","is_open_access":true,"citations":284,"published_at":"","score":71.52},{"id":"arxiv_2603.13172","title":"Ortho-Para Chemistry of H2CO in the Protoplanetary Disk TW Hya","authors":[{"name":"M. Gaillard"},{"name":"A. Faure"},{"name":"P. Hily-Blant"},{"name":"R. Le Gal"},{"name":"S. Lee"},{"name":"H. Nomura"},{"name":"K. Furuya"}],"abstract":"The spatial distribution of the chemical reservoirs in protoplanetary disks is key to elucidate the composition of planets, especially habitable ones. However, the partitioning of the main elements among the refractory and volatile phases is still elusive. Key parameters such as the carbon-to-oxygen C/O elemental ratio and the ionization fraction remain poorly constrained, with the latter potentially orders of magnitude lower than in the interstellar medium. Moreover, the thermal structure of the gas is also poorly known, despite its deep influence on gas-phase chemistry. In this context, ortho-to-para ratios could provide selective and sensitive probes. Recent ALMA observations have measured the spatially resolved column density of ortho-and para-H2CO in the transition disk orbiting TW Hya and derived the radial profile of the ortho-to-para ratio. Yet, current disk models do not include the nuclear-spin-resolved chemistry required to interpret these observations. The present work aims to fill this gap, by combining a parametric disk physical model of TW Hya with the UGAN network, updated to include a comprehensive description of the nuclear-spin-resolved chemistry of formaldehyde. This new model reproduces the observed column density of H2CO to within a factor of 2, as well as the measured ortho-to-para ratio which varies from 1.5 in the outer disk to 3 inside 90au. In particular the low value of this ratio beyond 90au is well explained by our model. However, the statistical value of 3 measured below 70au cannot be reproduced, suggesting that additional processes involving ices may be involved. Our parameter space exploration shows that the abundance of H2CO is highly sensitive to the C/O elemental ratio and to the cosmic-ray ionization rate. Future observations of ortho-and para-H2CO, based on well selected rotational transitions, in a large sample of disks, appear highly desirable.","source":"arXiv","year":2026,"language":"en","subjects":["astro-ph.EP","astro-ph.GA","astro-ph.SR"],"doi":"10.1021/acsearthspacechem.5c00292","url":"https://arxiv.org/abs/2603.13172","pdf_url":"https://arxiv.org/pdf/2603.13172","is_open_access":true,"published_at":"2026-03-13T17:05:53Z","score":70},{"id":"ss_603c5e4f4c453a543d3c083eb25bfac1af27cf42","title":"Effect of inorganic material surface chemistry on structures and fracture behaviours of epoxy resin","authors":[{"name":"Tomohiro Miyata"},{"name":"Yohei K. Sato"},{"name":"Yoshiaki Kawagoe"},{"name":"K. Shirasu"},{"name":"Hsiao-Fang Wang"},{"name":"Akemi Kumagai"},{"name":"Sora Kinoshita"},{"name":"M. Mizukami"},{"name":"Kaname Yoshida"},{"name":"Hsin-Hui Huang"},{"name":"Tomonaga Okabe"},{"name":"K. Hagita"},{"name":"Teruyasu Mizoguchi"},{"name":"Hiroshi Jinnai"}],"abstract":"The mechanisms underlying the influence of the surface chemistry of inorganic materials on polymer structures and fracture behaviours near adhesive interfaces are not fully understood. This study demonstrates the first clear and direct evidence that molecular surface segregation and cross-linking of epoxy resin are driven by intermolecular forces at the inorganic surfaces alone, which can be linked directly to adhesive failure mechanisms. We prepare adhesive interfaces between epoxy resin and silicon substrates with varying surface chemistries (OH and H terminations) with a smoothness below 1 nm, which have different adhesive strengths by ~13 %. The epoxy resins within sub-nanometre distance from the surfaces with different chemistries exhibit distinct amine-to-epoxy ratios, cross-linked network structures, and adhesion energies. The OH- and H-terminated interfaces exhibit cohesive failure and interfacial delamination, respectively. The substrate surface chemistry impacts the cross-linked structures of the epoxy resins within several nanometres of the interfaces and the adsorption structures of molecules at the interfaces, which result in different fracture behaviours and adhesive strengths. The mechanisms of adhesion between polymers and inorganic materials are not fully understood. Here, authors demonstrate the clear evidence that the surface chemistry impacts the crosslinked structures of resins near the interfaces, resulting in different fracture behaviours and adhesive strengths.","source":"Semantic Scholar","year":2024,"language":"en","subjects":["Medicine"],"doi":"10.1038/s41467-024-46138-6","url":"https://www.semanticscholar.org/paper/603c5e4f4c453a543d3c083eb25bfac1af27cf42","pdf_url":"https://www.nature.com/articles/s41467-024-46138-6.pdf","is_open_access":true,"citations":46,"published_at":"","score":69.38},{"id":"doaj_10.3390/gels11090752","title":"In Situ Forming Poloxamer-Based Thermo-Sensitive Hydrogels for Ocular Application: A Focus on the Derivatives 407 and 188","authors":[{"name":"Emanuela Longo"},{"name":"Elena Giuliano"},{"name":"Agnese Gagliardi"},{"name":"Valeria Gaetano"},{"name":"Marialaura Frisina"},{"name":"Mario Verdiglione"},{"name":"Donato Cosco"}],"abstract":"In ophthalmology, developing effective drug delivery systems is crucial to overcome anatomical and physiological barriers, such as rapid tear turnover and blinking, which limit the efficacy of conventional formulations like eye drops. Poloxamers, especially the derivatives 407 (P407) and 188, are amphiphilic triblock copolymers characterized by an intriguing thermo-reversible behavior, making them ideal candidates for the development of in situ hydrogels for ocular applications. Various thermo-sensitive poloxamer-based hydrogels were designed to be easily instilled as liquids at room temperature, gelling promptly upon contact with the corneal surface. These systems promoted a controlled release of active compounds, significantly improving their adhesion to the ocular surface. This review discusses the most relevant scientific literature on the topic, with particular attention to studies published in recent years. The results demonstrated that poloxamer formulations are capable of overcoming typical ocular barriers, thereby increasing drug bioavailability. The intrinsic biocompatibility of poloxamers contributes to the safety and tolerability of the system. Furthermore, P407 showed additional wound healing features. The combination of biocompatibility and thermo-reversible behavior makes poloxamer-based hydrogels a promising platform for the development of innovative ocular drug delivery systems able to enhance therapeutic efficacy and patient comfort.","source":"DOAJ","year":2025,"language":"","subjects":["Science","Chemistry","Inorganic chemistry","General. Including alchemy"],"doi":"10.3390/gels11090752","url":"https://www.mdpi.com/2310-2861/11/9/752","is_open_access":true,"published_at":"","score":69},{"id":"doaj_10.3390/inorganics13030097","title":"Independent Acidic pH Reactivity of Non-Iron-Fenton Reaction Catalyzed by Copper-Based Nanoparticles for Fluorescent Dye Oxidation","authors":[{"name":"Zakia H. Alhashem"},{"name":"Hasna Abdullah Alali"},{"name":"Shehab A. Mansour"},{"name":"Maha A. Tony"},{"name":"Ashraf H. Farha"}],"abstract":"The process of hydrogen peroxide decomposition, facilitated by copper oxide nanoparticles, produces reactive oxidants that possess the ability to oxidize multiple pollutants. CuO/Cu\u003csub\u003e2\u003c/sub\u003eO hybrid nanoparticles were successfully synthesized through a thermal decomposition route and applied as a heterogeneous catalytic oxidant for a fluorescent dye, namely Basic Violet 10 (BV10) dye. The microstructure and morphology of the prepared catalyst were evaluated via X-ray diffraction (XRD) and a field-emission scanning electron microscope (FE-SEM), respectively. The produced nanoparticles (NPs) were induced through ultraviolet light as a green photodecomposition technology. The system parameters were investigated, and the optimal initial NP concentration, H\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e2\u003c/sub\u003e concentration, and pH were assessed. The highest removal rate corresponding to 82% was achieved when 40 and 400 mg/L of NPs and H\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e2\u003c/sub\u003e were introduced, respectively. The system could operate at various pH values, and the alkaline pH (8.0) was efficient in proceeding with the oxidation system that overcomes the limitation of the homogeneous acidic Fenton catalyst. The introduced catalyst demonstrated consistent sustainability, achieving a notable removal rate of 68% even after six consecutive cycles of use. This innovative technique’s accomplishment examines the feasibility of utilizing copper as a replacement for iron in the Fenton reaction, demonstrating efficacy over an extended pH range. Finally, the temperature effectiveness of the reaction showed that the reaction is exothermic in nature, working at a low energy barrier (20.4 kJ/mol) and following the pseudo-second-order kinetic model.","source":"DOAJ","year":2025,"language":"","subjects":["Inorganic chemistry"],"doi":"10.3390/inorganics13030097","url":"https://www.mdpi.com/2304-6740/13/3/97","is_open_access":true,"published_at":"","score":69},{"id":"doaj_10.3390/gels11070523","title":"Effect of Chitosan Properties and Dissolution State on Solution Rheology and Film Performance in Triboelectric Nanogenerators","authors":[{"name":"Francisca Araújo"},{"name":"Solange Magalhães"},{"name":"Bruno Medronho"},{"name":"Alireza Eivazi"},{"name":"Christina Dahlström"},{"name":"Magnus Norgren"},{"name":"Luís Alves"}],"abstract":"Chitosan films with potential application in triboelectric nanogenerators (TENGs) represent a promising approach to replace non-biobased materials in these innovative devices. In the present work, chitosan with varying molecular weights (MW) and degrees of deacetylation was dissolved in aqueous acetic acid (AA) at different acid concentrations. It was observed that the MW had a greater influence on the viscosity of the solution compared to either the acid concentration or deacetylation degree. Gel formation occurred in high-MW chitosan solutions prepared with low AA concentration. Films prepared from chitosan solutions, through solvent-casting, were used to prepare TENGs. The power output of the TENGs increased with higher concentrations of AA used in the chitosan dissolution process. Similarly, the residual AA content in the dried films also increased with higher initial AA concentrations. Additionally, hot-pressing of the films significantly improves the TENG power output due to the decrease in morphological defects of the films. It was demonstrated that a good selection of the acid concentration not only facilitates the dissolution of chitosan but also plays a key role in defining the properties of the resulting solutions and films, thereby directly impacting the performance of the TENGs.","source":"DOAJ","year":2025,"language":"","subjects":["Science","Chemistry","Inorganic chemistry","General. Including alchemy"],"doi":"10.3390/gels11070523","url":"https://www.mdpi.com/2310-2861/11/7/523","is_open_access":true,"published_at":"","score":69},{"id":"arxiv_2512.14989","title":"Evaluating Large Language Models on Multimodal Chemistry Olympiad Exams","authors":[{"name":"Yiming Cui"},{"name":"Xin Yao"},{"name":"Yuxuan Qin"},{"name":"Xin Li"},{"name":"Shijin Wang"},{"name":"Guoping Hu"}],"abstract":"Multimodal scientific reasoning remains a significant challenge for large language models (LLMs), particularly in chemistry, where problem-solving relies on symbolic diagrams, molecular structures, and structured visual data. Here, we systematically evaluate 40 proprietary and open-source multimodal LLMs, including GPT-5, o3, Gemini-2.5-Pro, and Qwen2.5-VL, on a curated benchmark of Olympiad-style chemistry questions drawn from over two decades of U.S. National Chemistry Olympiad (USNCO) exams. These questions require integrated visual and textual reasoning across diverse modalities. We find that many models struggle with modality fusion, where in some cases, removing the image even improves accuracy, indicating misalignment in vision-language integration. Chain-of-Thought prompting consistently enhances both accuracy and visual grounding, as demonstrated through ablation studies and occlusion-based interpretability. Our results reveal critical limitations in the scientific reasoning abilities of current MLLMs, providing actionable strategies for developing more robust and interpretable multimodal systems in chemistry. This work provides a timely benchmark for measuring progress in domain-specific multimodal AI and underscores the need for further advances at the intersection of artificial intelligence and scientific reasoning.","source":"arXiv","year":2025,"language":"en","subjects":["cs.CL","cs.AI","cs.CV"],"doi":"10.1038/s42004-025-01782-x","url":"https://arxiv.org/abs/2512.14989","pdf_url":"https://arxiv.org/pdf/2512.14989","is_open_access":true,"published_at":"2025-12-17T00:49:00Z","score":69},{"id":"doaj_10.1002/advs.202404272","title":"Flexoelectricity Modulated Electron Transport of 2D Indium Oxide","authors":[{"name":"Xinyi Hu"},{"name":"Guan Yu Chen"},{"name":"Yange Luan"},{"name":"Tao Tang"},{"name":"Yi Liang"},{"name":"Baiyu Ren"},{"name":"Liguo Chen"},{"name":"Yulong Zhao"},{"name":"Qi Zhang"},{"name":"Dong Huang"},{"name":"Xiao Sun"},{"name":"Yin Fen Cheng"},{"name":"Jian Zhen Ou"}],"abstract":"Abstract The phenomenon of flexoelectricity, wherein mechanical deformation induces alterations in the electron configuration of metal oxides, has emerged as a promising avenue for regulating electron transport. Leveraging this mechanism, stress sensing can be optimized through precise modulation of electron transport. In this study, the electron transport in 2D ultra‐smooth In2O3 crystals is modulated via flexoelectricity. By subjecting cubic In2O3 (c‐In2O3) crystals to significant strain gradients using an atomic force microscope (AFM) tip, the crystal symmetry is broken, resulting in the separation of positive and negative charge centers. Upon applying nano‐scale stress up to 100 nN, the output voltage and power values reach their maximum, e.g. 2.2 mV and 0.2 pW, respectively. The flexoelectric coefficient and flexocoupling coefficient of c‐In2O3 are determined as ≈0.49 nC m−1 and 0.4 V, respectively. More importantly, the sensitivity of the nano‐stress sensor upon c‐In2O3 flexoelectric effect reaches 20 nN, which is four to six orders smaller than that fabricated with other low dimensional materials based on the piezoresistive, capacitive, and piezoelectric effect. Such a deformation‐induced polarization modulates the band structure of c‐In2O3, significantly reducing the Schottky barrier height (SBH), thereby regulating its electron transport. This finding highlights the potential of flexoelectricity in enabling high‐performance nano‐stress sensing through precise control of electron transport.","source":"DOAJ","year":2024,"language":"","subjects":["Science"],"doi":"10.1002/advs.202404272","url":"https://doi.org/10.1002/advs.202404272","is_open_access":true,"published_at":"","score":68},{"id":"arxiv_2405.11553","title":"Perspective: Multi-configurational methods in bio-inorganic chemistry","authors":[{"name":"Frederik K. Jørgensen"},{"name":"Mickaël G. Delcey"},{"name":"Erik D. Hedegård"}],"abstract":"Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the electronic structure and properties of metalloproteins poses significant challenges due to the complex nature of their electronic configurations and strong correlation effects. Multiconfigurational quantum chemistry methods are, in principle, the most appropriate tools for addressing these challenges, offering the capability to capture the inherent multi-reference character and strong electron correlation present in bio-inorganic systems. Yet their computational cost has long hindered wider adoption, making methods such as Density Functional Theory (DFT) the method of choice. However, advancements over the past decade have substantially alleviated this limitation, rendering multiconfigurational quantum chemistry methods more accessible and applicable to a wider range of bio-inorganic systems. In this perspective, we discuss some of these developments and how they have already been used to answer some of the most important questions in bio-inorganic chemistry. We also comment on ongoing developments in the field and how the future of the field may evolve.","source":"arXiv","year":2024,"language":"en","subjects":["physics.chem-ph"],"url":"https://arxiv.org/abs/2405.11553","pdf_url":"https://arxiv.org/pdf/2405.11553","is_open_access":true,"published_at":"2024-05-19T14:06:24Z","score":68},{"id":"arxiv_2411.07228","title":"ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving","authors":[{"name":"Botao Yu"},{"name":"Frazier N. Baker"},{"name":"Ziru Chen"},{"name":"Garrett Herb"},{"name":"Boyu Gou"},{"name":"Daniel Adu-Ampratwum"},{"name":"Xia Ning"},{"name":"Huan Sun"}],"abstract":"To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemToolAgent, an enhanced chemistry agent over ChemCrow, and conduct a comprehensive evaluation of its performance on both specialized chemistry tasks and general chemistry questions. Surprisingly, ChemToolAgent does not consistently outperform its base LLMs without tools. Our error analysis with a chemistry expert suggests that: For specialized chemistry tasks, such as synthesis prediction, we should augment agents with specialized tools; however, for general chemistry questions like those in exams, agents' ability to reason correctly with chemistry knowledge matters more, and tool augmentation does not always help.","source":"arXiv","year":2024,"language":"en","subjects":["cs.AI","cs.CE"],"url":"https://arxiv.org/abs/2411.07228","pdf_url":"https://arxiv.org/pdf/2411.07228","is_open_access":true,"published_at":"2024-11-11T18:46:37Z","score":68},{"id":"ss_4ef8fbc3ea0c783b4673972b3ce6fba99235925c","title":"The inorganic chemistry of the cobalt corrinoids - an update.","authors":[{"name":"H. Marques"}],"abstract":"The inorganic chemistry of the cobalt corrinoids, derivatives of vitamin B12, is reviewed, with particular emphasis on equilibrium constants for, and kinetics of, their axial ligand substitution reactions. The role the corrin ligand plays in controlling and modifying the properties of the metal ion is emphasised. Other aspects of the chemistry of these compounds, including their structure, corrinoid complexes with metals other than cobalt, the redox chemistry of the cobalt corrinoids and their chemical redox reactions, and their photochemistry are discussed. Their role as catalysts in non-biological reactions and aspects of their organometallic chemistry are briefly mentioned. Particular mention is made of the role that computational methods - and especially DFT calculations - have played in developing our understanding of the inorganic chemistry of these compounds. A brief overview of the biological chemistry of the B12-dependent enzymes is also given for the reader's convenience.","source":"Semantic Scholar","year":2023,"language":"en","subjects":["Medicine"],"doi":"10.1016/j.jinorgbio.2023.112154","url":"https://www.semanticscholar.org/paper/4ef8fbc3ea0c783b4673972b3ce6fba99235925c","is_open_access":true,"citations":15,"published_at":"","score":67.45}],"total":4894604,"page":1,"page_size":20,"sources":["CrossRef","DOAJ","arXiv","Semantic Scholar"],"query":"Inorganic chemistry"}