Josué Maya, Alhadji Malloum, Jean Jules Fifen, Zoubeida Dhaouadi, Henri Paul Ekobena Fouda, Jeanet Conradie
{"title":"Acetonitrile Liquid Phase Modeling by the Quantum Cluster Equilibrium Theory","authors":"Josué Maya, Alhadji Malloum, Jean Jules Fifen, Zoubeida Dhaouadi, Henri Paul Ekobena Fouda, Jeanet Conradie","doi":"10.1002/ijch.70000","DOIUrl":"https://doi.org/10.1002/ijch.70000","url":null,"abstract":"<p>This work aims to investigate liquid acetonitrile clusters considering the modified rigid-rotor harmonic oscillator and frequency corrections in the quantum cluster equilibrium (QCE) theory. To carry out this study, acetonitrile isomers with size n ranging from 1 to 12 are considered. Those isomers are generated using the flexible and rapid ABCluster generator distributions while avoiding poor symmetry. After that, geometry optimization and frequency calculations are performed on the selected structures to serve as inputs for applying the quantum cluster equilibrium theory. The temperature range covering the liquid acetonitrile, going from <i>T</i> = 200 to 400 K, is considered with the rigid rotor harmonic oscillator cutoff values of 50 and 100 cm<sup>−1</sup>. The results show that the population of liquid acetonitrile is dominated by dodecamers, trimers, dimers, and tetramers, as identified in previously studied structures, across the range of liquid acetonitrile temperatures. The thermodynamic properties, such as the entropy and enthalpy of vaporization obtained by the QCE theory, have been compared to the experiment, yielding a relatively good agreement depending on the cluster set considered. Furthermore, based on the predicted population of the liquid acetonitrile, the infrared spectrum has been calculated at 298 K.</p>","PeriodicalId":14686,"journal":{"name":"Israel Journal of Chemistry","volume":"65 8-9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/ijch.70000","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145146842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Kusha Sharma, Adi Harchol, Shahar Zuri, Ellenor Geraffy, Thomas Brumme, Thomas Heine, Rajesh Kumar Yadav, Doron Naveh, Magdalena Birowska, Leeor Kronik, Efrat Lifshitz
{"title":"Exploring Structural Anisotropy and Anharmonicity in 2D Nanomaterials","authors":"Kusha Sharma, Adi Harchol, Shahar Zuri, Ellenor Geraffy, Thomas Brumme, Thomas Heine, Rajesh Kumar Yadav, Doron Naveh, Magdalena Birowska, Leeor Kronik, Efrat Lifshitz","doi":"10.1002/ijch.12005","DOIUrl":"https://doi.org/10.1002/ijch.12005","url":null,"abstract":"<p>Crystallographic anisotropy, be it inherent or externally induced, profoundly impacts the materials’ physical properties, contributing to their ground-state morphology and magnetic arrangement and fostering distinctive optical behavior. Two-dimensional (2D) materials provide a relatively non-complex platform to study these anisotropy-driven properties. This review explores the intricate relationship between structural anisotropy and the resulting physical phenomena in 2D materials, primarily focusing on 2D hybrid perovskites (2D HPs) and transition metal phosphorous trichalcogenides. Case studies of 2D PEA<sub>2</sub>PbI<sub>4</sub> HPs and FePS<sub>3</sub> are provided, explaining how intrinsic structural anisotropy originates and manifests as ground state polymorphism in 2D HPs and zigzag antiferromagnetic arrangement in FePS<sub>3</sub>. The case of alloyed MnPS<sub>3</sub> is examined, where extrinsically induced anisotropy induces magnetic disorder, impacting its magnetic phase stability and overall optical behavior. This account, thus, underscores the origin and significance of intrinsic and extrinsic anisotropy in manipulating materials’ properties.</p>","PeriodicalId":14686,"journal":{"name":"Israel Journal of Chemistry","volume":"65 6-7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144716596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro
{"title":"Mentoring Doctoral Students in the Chemical Sciences","authors":"Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro","doi":"10.1002/ijch.202512004","DOIUrl":"https://doi.org/10.1002/ijch.202512004","url":null,"abstract":"<p>The relevance of effective mentoring of doctoral students in the chemical sciences is now widely recognized. However, the scholarly literature on the topic is virtually non-existent, and most approaches to faculty education on mentoring are based on “tips” and “guidelines. Following the analysis of current mentorship practices, we suggest a new approach based on evidence resulting from surveys of doctoral students, and on theory derived from studies in social and human sciences.</p>","PeriodicalId":14686,"journal":{"name":"Israel Journal of Chemistry","volume":"65 4-5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144197001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"30 Years of Quantum Dot Research – My Personal Journey","authors":"Uri Banin","doi":"10.1002/ijch.202512003","DOIUrl":"https://doi.org/10.1002/ijch.202512003","url":null,"abstract":"<p>The 2023 Nobel Prize awarded to Moungi G. Bawendi, Louis E. Brus, and Alexei Ekimov “for the discovery and synthesis of quantum dots” (QDs) marks a milestone in the field to which I devoted the past 30-years of my career. In this perspective, I reflect on key concepts and directions in my research journey. I began by exploring the “artificial atom” nature of QDs while advancing the development of III-V QDs. Shape control, particularly in rods, captured my attention due to its impact on dimensionality related properties. I also discovered semiconductor-metal hybrid nanocrystals and uncovered synergetic effects, highlighting their transformative role in photocatalysis and heavy doping. My work extended to QD applications in displays and, more recently, to forming coupled QD molecules, continuing the artificial atom theme. I conclude by outlining future directions and challenges, envisioning a bright future for this vibrant field at the intersection of materials and physical chemistry.</p>","PeriodicalId":14686,"journal":{"name":"Israel Journal of Chemistry","volume":"65 4-5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144197562","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Conductive Nanomaterials in Printed Electronics","authors":"Alexander Kamyshny, Shlomo Magdassi","doi":"10.1002/ijch.202512002","DOIUrl":"https://doi.org/10.1002/ijch.202512002","url":null,"abstract":"<p>Printed electronics is based on the application of 2D and 3D printing technologies to fabricate electronic devices. To fabricate the printed electronic 2D and 3D devices with the required performance, it is necessary to properly select and tailor the conductive inks, which are often composed of nanomaterials, The main nanomaterials in conductive inks for 2D and 3D printed electronics contain conductive nanomaterials such as metal nanoparticles (NPs) and nanowires and carbon based nanomaterials: carbon black, graphene sheets, and carbon nanotubes (CNTs). All these materials were successfully applied for the fabrication of various electronic devices such as electrical circuits, transparent electrodes, flexible thin film transistors, RFID antennas, photovoltaic devices, and flexible touch panels. In this paper, we focus on the basic properties of these nanomaterials, in view of their application in conductive inks, on obtaining conductive patterns by 2D and 3D printing, and on various methods of post-printing treatment. In the last section, a perspective on future needs and applications will be presented, including emerging technologies.</p>","PeriodicalId":14686,"journal":{"name":"Israel Journal of Chemistry","volume":"65 4-5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144197002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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