检索结果-内蒙古大学图书馆

A Gentle Introduction to Machine learning for Chemists: An Undergraduate Workshop Using Python Notebooks for Visualization, Data Processing, Analysis, and Modeling

引用

JOURNAL OF CHEMICAL EDUCATION 2021年第9期98卷 2892-2898页

作者： Lafuente, Deborah Cohen, Brenda Fiorini, Guillermo Garcia, Agustin Alejo Bringas, Mauro Morzan, Ezequiel Onna, Diego Univ Buenos Aires Fac Ciencias Exactas & Nat Dept Quim Inorgan Analit & Quim Fis C1428EGA Buenos Aires DF Argentina Univ Buenos Aires Inst Quim Fis Mat Medio Ambiente & Energia INQUIM CONICET C1428EGA Buenos Aires DF Argentina Comis Nacl Energia Atom B1950KNA Buenos Aires DF Argentina

Machine learning, a subdomain of artificial intelligence, is a widespread technology that is molding how chemists interact with data. Therefore, it is a relevant skill to incorporate into the toolbox of any chemistry student. This work presents a workshop that introduces machine learning for chemistry students based on a set of Python notebooks and assignments. Python, one of the most popular programming languages, is open source, free to use, and has plenty of learning resources. The workshop is designed for students without previous experience in programming, and it aims for a deeper understanding of the complexity of concepts in programming and machine learning. The examples used correspond to real data from physicochemical characterizations of wine, a content that is of interest for students. The contents of the workshop are introduction to Python, basic statistics, data visualization, and dimension reduction, classification, and regression.

关键词： Upper-Division Undergraduate Chemoinformatics Interdisciplinary/Multidisciplinary computer-based learning Chemometrics Computational Chemistry

来源：评论

学校读者我要写书评

暂无评论

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

引用

JOURNAL OF CHEMICAL EDUCATION 2021年第11期98卷 3486-3492页

作者： Seritan, Stefan Wang, Yuanheng Ford, Jason E. Valentini, Alessio Gold, Tom Martinez, Todd J. Stanford Univ Dept Chem Stanford CA 94305 USA Stanford Univ PULSE Inst Stanford CA 94305 USA SLAC Natl Accelerator Lab Menlo Pk CA 94025 USA

Interactive molecular dynamics in virtual reality (IMD-VR) simulations provide a digital molecular playground for students as an alternative or complement to traditional molecular modeling kits or 2D illustrations. Previous IMD-VR studies have used molecular mechanics to enable simulations of macromolecules such as proteins and nanostructures for the classroom setting with considerable success. Here, we present the InteraChem molecular visualizer, intended for reactive IMD-VR simulation using semiempirical and ab initio methods. InteraChem visualizes not only the molecular geometry but also (1) isosurfaces such as molecular orbitals and electrostatic potentials and (2) two-dimensional graphs of time-varying simulation quantities such as kinetic/ potential energy, internal coordinates, and user-applied force. Additionally, InteraChem employs speech recognition to facilitate user interaction and introduces a novel "atom happiness" visualization using emojis to indicate the energetic feasibility of a particular bonding arrangement. We include a set of accompanying exercises that we have used to teach chemical reactivity in small molecular systems.

关键词： High School/Introductory Chemistry First-Year Undergraduate/General Physical Chemistry computer-based learning Hands-On learning/Manipulatives Computational Chemistry MO Theory Quantum Chemistry Theoretical Chemistry

来源：评论

学校读者我要写书评

暂无评论

The effect of task specific aids on students' performance and minimization of cognitive load in a virtual reality chemistry laboratory

引用

computer ANIMATION AND VIRTUAL WORLDS 2023年第6期34卷

作者： Ali, Numan Ullah, Sehat Raees, Muhammad Univ Malakand Dept Comp Sci & IT Chakdara Pakistan Air Univ Islamabad Fac Comp & Artificial Intelligence FCAI Dept Comp Games Dev Islamabad Pakistan Air Univ Islamabad Fac Comp & Artificial Intelligence FCAI Dept Comp Games Dev Islamabad 44230 Pakistan

Different cognitive aids (such as arrows, audio, etc.) are used in virtual laboratories for the enhancement of students' performance during their experimental tasks. However, excessive use of aids in virtual laboratories can lead to increased cognitive load, which affects task performance. In this article, we first conducted a subjective study with field experts to investigate about the practical implementation of our existing virtual chemistry laboratory. To consider the suggestions of the field experts, we propose task specific aids based virtual reality chemistry laboratory (TSA-VRCL) to minimize students' cognitive load and enhance their performance. The task specific aids consist of an arrow, animation, and audio aids that are separately rendered with each step of the experimental tasks. During evaluations, eighty students performed the experiments in four different groups using four different experimental conditions. Evaluations revealed that the proposed TSA-VRCL minimizes students' cognitive load and enhances their performance.

关键词： cognitive aids cognitive load computer-based learning virtual chemistry laboratory virtual learning environment virtual reality

来源：评论

学校读者我要写书评

暂无评论

Baltimore SCIART: A Fully Virtual Undergraduate Research Experience at the Interface of Computational Chemistry and Art

引用

JOURNAL OF CHEMICAL EDUCATION 2021年第10期98卷 3172-3179页

作者： Heimann, Jessica E. Williams, Tory H. Bennett, Joseph W. Rosenzweig, Zeev Univ Maryland Baltimore Cty Dept Chem & Biochem Baltimore MD 21250 USA Univ Maryland Baltimore Cty Ctr Adv Learning & Teaching Baltimore MD 21250 USA

From its inception in 2016 through 2019, the Baltimore SCIART Consortium offered an annual 10-week interdisciplinary summer research program for undergraduate students. Each year, the program mentored approximately 10 students, many from primarily undergraduate institutions including minority serving institutions and historically black colleges and universities. Throughout the sessions, the students were exposed to the career paths of art conservation and art conservation science as they worked in the laboratories of scientists, engineers, art conservators, and art conservation scientists at the University of Maryland Baltimore County, Johns Hopkins University, and the Walters Art Museum in Baltimore. Preparations for the 2020 program were underway when the COVID-19 pandemic shifted the undergraduate research paradigm to a virtual experience. An in-person, laboratory-based program was no longer an option, and this challenged the SCIART team to investigate novel ways to offer a rigorous, engaging undergraduate research program in a fully virtual setting. The result was an intensive, three-week pilot program in which four SCIART students learned about and successfully applied open-source periodic density functional theory software packages to explore the interactions between small molecule adsorbates and mineral-based surfaces relevant to art conservation. This case study exemplifies how educators and research leaders were able to strategically pivot and provide an adapted curriculum for a unique, interdisciplinary, and fully virtual undergraduate research experience. The implication is a potential (scalable) model for culturally engaging research opportunities for historically underrepresented students in STEM, both during and beyond the COVID-19 pandemic.

关键词： Second-Year Undergraduate Upper-Division Undergraduate Curriculum Inorganic Chemistry Physical Chemistry Computational Chemistry Interdisciplinary/Multidisciplinary Collaborative/Cooperative learning computer-based learning

来源：评论

学校读者我要写书评

暂无评论

Use of Simulations and Screencasts to Increase Student Understanding of Energy Concepts in Bonding

引用

JOURNAL OF CHEMICAL EDUCATION 2021年第3期98卷 730-744页

作者： VandenPlas, Jessica R. Herrington, Deborah G. Shrode, Alec D. Sweeder, Ryan D. Grand Valley State Univ Dept Chem Allendale MI 49401 USA Michigan State Univ Lyman Briggs Coll E Lansing MI 48825 USA

The growing popularity of flipped, blended, and online learning, combined with the need to support a student population with increasingly diverse backgrounds, has led to the development and use of online materials to support students' learning of chemistry outside of a face-to-face classroom. Chemistry simulations provide opportunities to make such materials more interactive;however, it is important to understand how to best employ them to support students' independent learning outside of the classroom. The larger ChemSims project aims to determine how screencasts and simulations can be used to best support the development of students' conceptual understanding of core chemistry concepts in such environments. This paper focuses specifically on the concepts of force and energy as they pertain to bonding and intermolecular attractions. It describes the investigation of students' out-of-class use of a PhET simulation that illustrates force and energy changes that occur when two atoms come together or are separated. As an introduction to bonding, students completed out-of-class assignment questions in one of three different treatment conditions: (1) exploring the simulation directly using guided instructions;(2) watching an expert-narrated screencast using the same simulation;or (3) watching an "enhanced screencast", consisting of the expert-narrated screencast plus additional information related to the formation and breaking of bonds in chemical reactions. Comparing scores on pretest and follow-up questions indicated that all treatments resulted in small learning gains with some learning objectives indicating greater gains than others. Further, findings indicate that the enhanced screencast was able to help students better connect this concept to the phenomena of ATP hydrolysis. Finally, using eye tracking to contrast student use of the simulation as compared to the screencast in completing the assignment suggests that, while the screencast may not result in increased c

关键词： High School/Introductory Chemistry First-Year Undergraduate/General Chemical Education Research computer-based learning Distance learning/Self Instruction Internet/Web-based learning Multimedia-based learning Problem Solving/Decision Making Atomic Properties/Structure Noncovalent Interactions

来源：评论

学校读者我要写书评

暂无评论

An Inexpensive 3D-Printable Do-It-Yourself Visible Spectrophotometer for Online, Hybrid, and Classroom-based learning

引用

JOURNAL OF CHEMICAL EDUCATION 2021年第8期98卷 2584-2591页

作者： Pap, Levente G. New Coll Florida Div Nat Sci Sarasota FL 34243 USA

In early 2020, the COVID-19 pandemic compelled the field of education to swiftly redesign courses for hybrid and online teaching environments. The lack of in-person learning prompted professionals to rapidly incorporate unique and previously never-seen teaching practices in numerous different fields. One of the biggest challenges that educators have been facing during these difficult times is the lack of hands-on technology-based teaching activites under hybrid and online environments. To mitigate this issue, a small, affordable, and 3D-printed visible spectrophotometer (SpectroBox) was developed to allow instructors to rapidly create a portable instrument and provide a hands-on learning experience for students. SpectroBox is mainly a do-it-yourself at-home platform specifically designed for rapid implementation;thus, instructors can deploy SpectroBox under various learning environments, such as remote and hybrid practices. Included parts are in a small package and are transportable via standard parcel delivery;consequently, students can get access to these spectrometric units rapidly and easily. In this work, detailed design, schematics, and step-by-step instructions are presented for instructors to easily incorporate this system. The SpectroBox project was implemented and tested during the Fall 2020 semester, and student assessment data indicated that the theoretical and practical aspects of visible spectroscopy were better understood by 67% of students with this hands-on learning exercise. The final learning outcome of this project was a broad skillset possessed by students, including 3D printable object design, spectrometer assembly, principles of optical spectroscopy, exploration of design components, basic electronics, data acquisition and processing. SpectroBox helped students to fully understand the fundamentals of visible spectroscopy and ultimately improved their expertise in the field of spectroscopy.

关键词： Analytical Chemistry Demonstrations computer-based learning Distance learning/Self Instruction Hands-On learning/Manipulatives Inquiry-based/Discovery learning Calibration Problem Solving/Decision Making Dyes/Pigments Lasers Spectroscopy UV-Vis Spectroscopy

来源：评论

学校读者我要写书评

暂无评论

Teaching Cheminformatics through a Collaborative Intercollegiate Online Chemistry Course (OLCC)

引用

JOURNAL OF CHEMICAL EDUCATION 2021年第2期98卷 416-425页

作者： Kim, Sunghwan Bucholtz, Ehren C. Briney, Kristin Cornell, Andrew P. Cuadros, Jordi Fulfer, Kristen D. Gupta, Tanya Hepler-Smith, Evan Johnston, Dean H. Lang, Andrew S. I. D. Larsen, Delmar Li, Ye McEwen, Leah R. Morsch, Layne A. Muzyka, Jennifer L. Belford, Robert E. CALTECH Sherman Fairchild Lib Pasadena CA 91125 USA Univ Arkansas Dept Chem Little Rock AR 72022 USA IQS Univ Ramon Llull Dept Quantitat Methods Barcelona 08017 Spain Ctr Coll Danville Dept Chem Danville KY 40422 USA South Dakota State Univ Dept Chem & Biochem Brookings SD 57007 USA Duke Univ Dept Hist Durham NC 27708 USA Otterbein Univ Dept Chem Westerville OH 43081 USA Oral Roberts Univ Dept Comp & Math Tulsa OK 74171 USA Univ Calif Davis Dept Chem Davis CA 95616 USA MIT MIT Lib Cambridge MA 02139 USA Cornell Univ Phys Sci Lib Ithaca NY 14853 USA Univ Illinois Dept Chem Springfield IL 62703 USA NIH Natl Ctr Biotechnol Informat Natl Lib Med Bethesda MD 20894 USA Univ Hlth Sci & Pharm St Louis Dept Basic Sci St Louis MO 63110 USA

While cheminformatics skills necessary for dealing with an ever-increasing amount of chemical information are considered important for students pursuing STEM careers in the age of big data, many schools do not offer a cheminformatics course or alternative training opportunities. This paper presents the Cheminformatics Online Chemistry Course (OLCC), which is organized and run by the Committee on computers in Chemical Education (CCCE) of the American Chemical Society (ACS)'s Division of Chemical Education (CHED). The Cheminformatics OLCC is a highly collaborative teaching project involving instructors at multiple schools who teamed up with external chemical information experts recruited across sectors, including government and industry. From 2015 to 2019, three Cheminformatics OLCCs were offered. In each program, the instructors at participating schools would meet face-to-face with the students of a class, while external content experts engaged through online discussions across campuses with both the instructors and students. All the material created in the course has been made available at the open education repositories of LibreTexts and CCCE Web sites for other institutions to adapt to their future needs.

关键词： Upper-Division Undergraduate Graduate Education/Research General Public Cheminformatics Interdisciplinary/Multidisciplinary computer-based learning Internet/Web-based learning Professional Development

来源：评论

学校读者我要写书评

暂无评论

Assessment of Technological Setup for Teaching Real-Time and Recorded Laboratories for Online learning: Implications for the Return to In-Person learning

引用

JOURNAL OF CHEMICAL EDUCATION 2021年第7期98卷 2221-2227页

作者： Davy, Emma C. Quane, Steven L. Sea To Sky Fire & Ice Aspiring Geopk Squamish BC V8B 0N8 Canada Quest Univ Canada Squamish BC V8B 0N8 Canada

Lab-based learning is an essential part of any undergraduate chemistry curriculum as it incorporates necessary and required hands-on experiential learning. However, in response to the COVID-19 pandemic, many students are learning from home, rendering laboratory instruction a particular challenge. Options for educators include third party virtual and prerecorded materials, at-home laboratory experiments, and original prerecorded and real-time instruction. Here, we report the assessment of a variety of technological setups for real-time and prerecorded original content looking at a variety of audio and video sources as well as one-camera and two-camera options. We intentionally selected equipment that we had readily available and ensured our recordings were as close to the student experience as possible by recording via a secondary computer signed into an online learning platform. Upon a survey of a small group of students at Quest University Canada, we found that 72% of students preferred a two-camera setup using a smartphone to film the instructor as a whole and a web camera to provide a close-up view of the chemistry taking place. This setup was used for a diversity of real-time and prerecorded experiments delivered remotely at Quest University including titrations, basic synthetic reactions, and purifications. For two of the experiments, a titration lab and a synthesis and purification lab, we assessed the ability of different remote learning options to meet pre-COVID-19 learning outcomes. Real-time, digital laboratory instruction is clearly the most effective. In addition, we suggest scenarios where using digital techniques may create efficiencies in laboratory teaching upon the return to on-campus learning.

关键词： First-Year Undergraduate/General Laboratory Instruction computer-based learning Internet/Web-based learning Multimedia-based learning Laboratory Equipment/Apparatus

来源：评论

学校读者我要写书评

暂无评论

Analysis of Protonation Equilibria of Amino Acids in Aqueous Solutions Using Microsoft Excel

引用

JOURNAL OF CHEMICAL EDUCATION 2021年第3期98卷 1001-1007页

作者： Sarac, Bojan San Hadzi Univ Ljubljana Fac Chem & Chem Technol Ljubljana 1000 Slovenia

A Microsoft Excel workbook has been developed to simplify the quantitative analysis of experimentally measured titration curves for diprotic and triprotic amino acids such as glycine, arginine, histidine, and glutamate. Students perform the titration, enter the data into the worksheet, and manually adjust the resulting pK(a) values to achieve the closest agreement between the experimental and calculated titration curves. At the same time, the students can observe changes in the speciation diagram that illustrates the transitions of differently protonated molecular species during the titration. Through a combination of graphical visualization and analysis, supported by computer software, students learn the most important aspects of the protonation equilibria of amino acid solutions. The knowledge gained can serve as the basis for understanding the behavior of more complex polyprotic acids in aqueous solution and the pK(a) values of amino acid residues in proteins.

关键词： Upper-Division Undergraduate Graduate Education/Research Biochemistry computer-based learning Amino Acids Equilibrium pH Titration/Volumetric Analysis

来源：评论

学校读者我要写书评

暂无评论

Rigorous Evidence and Reasoning or Not? A Demonstration of Iron Corrosion to Induce Students' Critical Thinking

引用

JOURNAL OF CHEMICAL EDUCATION 2021年第5期98卷 1718-1725页

作者： Wang, Chun Chen, Pengwen Wang, Jingying Ling, Yizhou Beijing Inst Educ Sch Math & Sci Educ Beijing 100120 Peoples R China Univ Tokyo Grad Sch Engn Tokyo 1138656 Japan Beijing Normal Univ Fac Educ Beijing 100875 Peoples R China Nanjing Normal Univ Sch Teacher Educ Nanjing 210097 Peoples R China

Evidence-based reasoning and critical thinking are two crucial scientific abilities of students, sharing a close relationship with each other-critical thinking is not just randomly refuting but a logical-reasoning thinking based on solid evidence. However, in real teaching circumstances of experiment classes, students easily directly accept the conclusions they have been given, without critical thinking and full comprehension of the relationship between experimental evidence and the resulting conclusions. In this work, a demonstration experiment of iron corrosion was developed. More than teaching the knowledge of specific chemical reactions in the case, the experiment was designed for the further purpose of stimulating students' critical thinking. During implementation, instead of showing the well-designed experiment scheme directly, the teacher first showed the preliminary outline and then revealed the process of revising the outline gradually to become the final rigorous scheme. In each step, students were asked to seek evidence and flaws in the reasoning process that appeared in the experiment, as the basis for subsequent revisions. After three revisions, teachers and students agreed that the evidence and reasoning process of the scheme were sufficiently rigorous. The performance of the students during the class showed that the students' attitude toward the demonstration experiment has changed from passive acceptance to active reflection and questioning. The feedback from students after class showed that students' awareness of evidence-based reasoning and critical thinking has been enhanced.

关键词： High School/Introductory Chemistry Demonstrations Misconceptions/Discrepant Events Problem Solving/Decision Making computer-based learning Electrochemistry

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：