用密度泛函方法研究过渡金属催化剂的最佳实践

IF 11.5 Q1 CHEMISTRY, PHYSICAL

Chem Catalysis Pub Date : 2025-06-12 DOI:10.1016/j.checat.2025.101427

Jenny G. Vitillo

{"title":"用密度泛函方法研究过渡金属催化剂的最佳实践","authors":"Jenny G. Vitillo","doi":"10.1016/j.checat.2025.101427","DOIUrl":null,"url":null,"abstract":"<figure><img alt=\"\" height=\"304\" src=\"https://ars.els-cdn.com/content/image/1-s2.0-S2667109325001654-gr1.jpg\"/><ol><li>Download: Download high-res image (323KB)</li><li>Download: Download full-size image</li></ol></figure>Jenny G. Vitillo combines quantum chemical methods (density functional theory [DFT], time-dependent DFT, and multireference wave function methods) and spectroscopy to uncover reaction mechanisms in energy- and environment-related processes. After earning a PhD in materials science and technology from the University of Torino in 2005, she deepened her expertise through research at the University of Torino, University of Insubria, and University of Minnesota. She is currently an associate professor of physical chemistry at the University of Insubria. Her work focuses on carbon utilization, hydrogen activation, methane-to-methanol conversion, and photon upconversion with a focus on understanding structure-function relationships at the molecular scale.","PeriodicalId":53121,"journal":{"name":"Chem Catalysis","volume":"222 1","pages":""},"PeriodicalIF":11.5000,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Best practices for transition-metal catalysts with density functional methods\",\"authors\":\"Jenny G. Vitillo\",\"doi\":\"10.1016/j.checat.2025.101427\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<figure><img alt=\\\"\\\" height=\\\"304\\\" src=\\\"https://ars.els-cdn.com/content/image/1-s2.0-S2667109325001654-gr1.jpg\\\"/><ol><li>Download: Download high-res image (323KB)</li><li>Download: Download full-size image</li></ol></figure>Jenny G. Vitillo combines quantum chemical methods (density functional theory [DFT], time-dependent DFT, and multireference wave function methods) and spectroscopy to uncover reaction mechanisms in energy- and environment-related processes. After earning a PhD in materials science and technology from the University of Torino in 2005, she deepened her expertise through research at the University of Torino, University of Insubria, and University of Minnesota. She is currently an associate professor of physical chemistry at the University of Insubria. Her work focuses on carbon utilization, hydrogen activation, methane-to-methanol conversion, and photon upconversion with a focus on understanding structure-function relationships at the molecular scale.\",\"PeriodicalId\":53121,\"journal\":{\"name\":\"Chem Catalysis\",\"volume\":\"222 1\",\"pages\":\"\"},\"PeriodicalIF\":11.5000,\"publicationDate\":\"2025-06-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chem Catalysis\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1016/j.checat.2025.101427\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chem Catalysis","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1016/j.checat.2025.101427","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

下载：下载高分辨率图片（323KB）下载：下载全尺寸图片jenny G. Vitillo结合量子化学方法（密度泛函理论[DFT]、时变DFT和多参考波函数方法）和光谱学来揭示能源和环境相关过程中的反应机制。2005年在都灵大学获得材料科学与技术博士学位后，她通过在都灵大学、英苏比亚大学和明尼苏达大学的研究加深了她的专业知识。她目前是Insubria大学物理化学副教授。她的工作主要集中在碳利用、氢活化、甲烷到甲醇转化和光子上转换，重点是在分子尺度上理解结构-功能关系。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Best practices for transition-metal catalysts with density functional methods

Jenny G. Vitillo combines quantum chemical methods (density functional theory [DFT], time-dependent DFT, and multireference wave function methods) and spectroscopy to uncover reaction mechanisms in energy- and environment-related processes. After earning a PhD in materials science and technology from the University of Torino in 2005, she deepened her expertise through research at the University of Torino, University of Insubria, and University of Minnesota. She is currently an associate professor of physical chemistry at the University of Insubria. Her work focuses on carbon utilization, hydrogen activation, methane-to-methanol conversion, and photon upconversion with a focus on understanding structure-function relationships at the molecular scale.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Chem Catalysis

CiteScore

10.50

自引率

6.40%

发文量

期刊介绍： Chem Catalysis is a monthly journal that publishes innovative research on fundamental and applied catalysis, providing a platform for researchers across chemistry, chemical engineering, and related fields. It serves as a premier resource for scientists and engineers in academia and industry, covering heterogeneous, homogeneous, and biocatalysis. Emphasizing transformative methods and technologies, the journal aims to advance understanding, introduce novel catalysts, and connect fundamental insights to real-world applications for societal benefit.