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Neha Sharma; Bharti Badhani; Bhashyam Vaijayanthi; Priyanka Aggarwal; Anshika Gupta – Journal of Chemical Education, 2023
The introduction of Computational Chemistry via "Molecular Modelling and Drug Design" course at undergraduate level has opened wide possibilities for students to expand their knowledge of quantum chemistry, organic reaction mechanisms, protein-ligand interactions, drug design, and probable "in vivo" behavior of drug candidates.…
Descriptors: Computation, Undergraduate Study, Chemistry, Molecular Structure
Junxi Zou; Xiaoyu Wang; Xuan Liu; Yuan Zheng; Wei Shao; Qing-Wei Zhang; Pingping Zhu; Lingling Li – Journal of Chemical Education, 2024
The crystalline sponge method allows for direct and precise molecular structure determination of liquid and gaseous targets and thus has been recognized as a revolutionary breakthrough in crystallography. To expose undergraduates to this cutting-edge technique, we have developed a comprehensive laboratory experiment with reaction conditions and…
Descriptors: Undergraduate Study, College Science, Laboratory Experiments, Molecular Structure
Lucas, Krista L. – Science Activities: Projects and Curriculum Ideas in STEM Classrooms, 2021
Molecular processes are highly complex, and are frequently difficult for high school and college students to comprehend. Because of the importance of visualization in learning, along with formative assessment of student understanding, utilization of 3D modeling software aids both educators and students alike. The activity described below required…
Descriptors: Molecular Biology, Science Instruction, Teaching Methods, Scientific Concepts
Robertson, Michael J.; Jorgensen, William L. – Journal of Chemical Education, 2015
Orbital theory provides a powerful tool for rationalizing and understanding many phenomena in chemistry. In most introductory chemistry courses, students are introduced to atomic and molecular orbitals in the form of two-dimensional drawings. In this work, we describe a general method for producing 3D printing files of orbital models that can be…
Descriptors: Organic Chemistry, Visual Aids, Theories, Molecular Structure
Litofsky, Joshua; Viswanathan, Rama – Journal of Chemical Education, 2015
Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrödinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Hückel molecular orbital theory for p bonding in molecules. We present details and results of…
Descriptors: Science Instruction, Chemistry, Equations (Mathematics), Teaching Methods
Martini, Sheridan R.; Hartzell, Cynthia J. – Journal of Chemical Education, 2015
Computational chemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computational chemistry to thermodynamics. A method integrating molecular modeling software into a semester long…
Descriptors: Science Instruction, Chemistry, Quantum Mechanics, College Science
Three-Dimensional Visualization of Wave Functions for Rotating Molecule: Plot of Spherical Harmonics
Nagaoka, Shin-ichi; Teramae, Hiroyuki; Nagashima, Umpei – Journal of Chemical Education, 2013
At an early stage of learning quantum chemistry, undergraduate students usually encounter the concepts of the particle in a box, the harmonic oscillator, and then the particle on a sphere. Rotational levels of a diatomic molecule can be well approximated by the energy levels of the particle on a sphere. Wave functions for the particle in a…
Descriptors: Science Instruction, Chemistry, College Science, Molecular Structure
Ochterski, Joseph W. – Journal of Chemical Education, 2014
This article describes the results of using state-of-the-art, research-quality software as a learning tool in a general chemistry secondary school classroom setting. I present three activities designed to introduce fundamental chemical concepts regarding molecular shape and atomic orbitals to students with little background in chemistry, such as…
Descriptors: Science Instruction, Chemistry, Computer Software, Computer Uses in Education
Messersmith, Stephania J. – Journal of Chemical Education, 2014
An upper-division undergraduate chemistry experiment is described which utilizes DigiSim software to simulate cyclic voltammetry (CV). Four mechanisms were studied: a reversible electron transfer with no subsequent or proceeding chemical reactions, a reversible electron transfer followed by a reversible chemical reaction, a reversible chemical…
Descriptors: Undergraduate Study, College Science, Chemistry, Computer Software
McDougal, Owen M.; Cornia, Nic; Sambasivarao, S. V.; Remm, Andrew; Mallory, Chris; Oxford, Julia Thom; Maupin, C. Mark; Andersen, Tim – Biochemistry and Molecular Biology Education, 2014
DockoMatic 2.0 is a powerful open source software program (downloadable from sourceforge.net) that allows users to utilize a readily accessible computational tool to explore biomolecules and their interactions. This manuscript describes a practical tutorial for use in the undergraduate curriculum that introduces students to macromolecular…
Descriptors: Science Instruction, Computer Software, Educational Technology, Computer Uses in Education
Rice, Nicholas P.; de Beer, Martin P.; Williamson, Mark E. – Journal of Chemical Education, 2014
A simple low-cost experiment has been developed for the measurement of the binary diffusion coefficients of liquid substances. The experiment is suitable for demonstrating molecular diffusion to small or large undergraduate classes in chemistry or chemical engineering. Students use a cell phone camera in conjunction with open-source image…
Descriptors: Science Instruction, Chemistry, Science Experiments, College Science
Jaswal, Sheila S.; O'Hara, Patricia B.; Williamson, Patrick L.; Springer, Amy L. – Biochemistry and Molecular Biology Education, 2013
Because understanding the structure of biological macromolecules is critical to understanding their function, students of biochemistry should become familiar not only with viewing, but also with generating and manipulating structural representations. We report a strategy from a one-semester undergraduate biochemistry course to integrate use of…
Descriptors: College Science, Undergraduate Study, Computer Software, Educational Technology
Kujawski, Jacek; Bernard, Marek K.; Janusz, Anna; Kuzma, Weronika – Journal of Chemical Education, 2012
Molecular hydrophobicity (lipophilicity), usually quantified as log "P" where "P" is the partition coefficient, is an important molecular characteristic in medicinal chemistry and drug design. The log "P" coefficient is one of the principal parameters for the estimation of lipophilicity of chemical compounds and pharmacokinetic properties. The…
Descriptors: Prediction, Chemistry, College Science, Science Instruction
Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L. – Journal of Chemical Education, 2012
In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…
Descriptors: Computation, Inorganic Chemistry, Computer Software, Science Instruction
Johnson, Lewis E.; Engel, Thomas – Journal of Chemical Education, 2011
Relatively few undergraduate physical chemistry programs integrate molecular modeling into their quantum mechanics curriculum owing to concerns about limited access to computational facilities, the cost of software, and concerns about increasing the course material. However, modeling exercises can be integrated into an undergraduate course at a…
Descriptors: Quantum Mechanics, Chemistry, Computer Software, Computation
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