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所在平台: Udemy |
课程主页: https://www.udemy.com/course/master-computational-chemistry-simulations-with-gaussian/
课程评论：没有评论
课程名称：掌握利用Gaussian进行计算化学模拟 课程概述：您是否对化学感兴趣，并想了解现代研究人员如何在电脑上模拟分子和化学反应？本课程将为您提供全面、适合初学者的计算化学模拟介绍，使用Gaussian这一在学术界和工业中广泛使用的量子化学软件工具。该课程专为学生、早期研究人员以及没有任何先前经验的人员设计，采用实践导向的方法，帮助您理解和应用计算化学的核心概念。 您将首先学习计算化学是什么，以及它的重要性。随后，一步一步地学习如何构建输入文件、运行模拟以及解读Gaussian输出，以提取有价值的化学见解。课程内容涵盖几何优化、能量计算、频率分析、光谱研究（包括NMR、IR、UV、荧光、磷光）、反应机制的研究等，配以指导示例和清晰解释。此外，您还将学习如何选择适当的理论方法（如DFT或Hartree-Fock）和基组，即使之前没有遇到过这些概念。 为了将理论与实际应用相结合，您将探索如何在已发表的研究文章背景下解读和评估Gaussian结果，帮助您将模拟与实验化学相关联。在本课程中，您将学习如何重现已发表研究文章的结果，将逐步指导您通过若干研究文章的计算方法提取有用信息。此外，您还将学习如何将已发表文章中的文本文件（如笛卡尔坐标轴）转换为分子结构。 无论您是在做课堂项目、策划论文，还是为实验室研究做准备，本课程都将为您提供使用Gaussian的技能和信心，以一种有意义和富有成效的方式进行化学模拟。
Are you interested in chemistry and curious about how modern researchers simulate molecules and chemical reactions on a computer? This course is your complete, beginner-friendly introduction to computational chemistry simulations using Gaussian, one of the most widely used quantum chemistry software tools in academia and industry.Designed for students, early-career researchers, and anyone with no prior experience, this course takes a hands-on, practical approach to help you understand and apply core concepts in computational chemistry. You'll start by learning what computational chemistry is, why it matters. Then, step by step, you'll learn how to build input files, run simulations, and interpret Gaussian output to extract valuable chemical insights.We'll cover tasks such as geometry optimization, energy calculations, frequency analysis, spectroscopic studies including NMR, IR, UV, fluorescence, phosphorescence, reaction mechanisms by studying all possible apporaches to model transition states, and more, with guided examples and clear explanations. You'll also learn how to select appropriate theoretical methods (like DFT or Hartree-Fock) and basis sets, even if you've never encountered them before.To bridge theory with real-world applications, you'll explore how to interpret and evaluate Gaussian results in the context of published research articles, helping you connect simulations to experimental chemistry. In this course, you will learn how to reproduce results of a published research article because you will be walked through computational methodology of a number of research articles and useful information will be extracted. Moreover, you will learn how to convert text file (such as cartesian axes) from the literature in a published article into molecular structureWhether you're working on a class project, planning a thesis, or preparing for lab-based research, this course will give you the skills and confidence to use Gaussian in a meaningful and productive way.
