Virtual chemistry here refers to molecules including both covalently bound compounds and ionic systems in a computer rather than in a laboratory. We try to predict properties of compounds using theoretical models that are calculated or simulated in a computer. The website features: Results from classical molecular dynamics simulations of liquids with experimental data to compare results to. GROMACS input files for simulations corresponding to the results. Currently three force fields are supported, CGenFF, GAFF and OPLS/AA. We provide validated input files in order to make sure that results based on these files are consistent with the force field used. Results from gas-phase quantum chemistry calculations using a range of methods. At a later stage we will provide input files for reproducing these calculations as well. A tool to make correlation plots between the available data sets.
Experimental as well as theoretical scientists can use this resource in order to check how well a certain molecular species/compound is reproduced in a specific force field or quantum chemistry calculation. Since we provide experimental and calculated or simulated physical properties side by side, you can form your own opinion. Obviously, these numbers can be used for force field benchmarking and development using other software packages as well. Enjoy!
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Virtual Chemistry Experiments (VCE) are a collection of interative web-based chemistry tutorials. The tutorials simulate experiments or depict molecular and atomic structure. The guiding concept is to involve the reader in making observations and acquiring data, and then using this information to draw conclusions and infer chemical principles.
The Virtual Lab is an online simulation of a chemistry lab. It is designed to help students link chemical computations with authentic laboratory chemistry. The lab allows students to select from hundreds of standard reagents (aqueous) and manipulate them in a manner resembling a real lab. More information and offline downloads.Please scroll below to find our collection of pre-written problems, theyhave been organized by concept and ranked by difficulty.
The practice problems provided as part of this text are chiefly interactive, and should provide a useful assessment of the reader's understanding at various stages in the development of the subject. Some of these problems make use of a Molecular Editor drawing application created by Peter.Ertl. To practice using this editor Click Here.
Since problem solving is essential to achieving an effective mastery of the subject, it is recommended that many more problems be worked. Most organic chemistry textbooks contain a broad assortment of suitable problems, and paperback collections of practice problems are also available. In addition, a large collection of multiple choice problems may be viewed Here.
The following button will activate a collection of problems concerning the reactivity of common functional groups.
In order to overcome this limitation, we designed a large virtual combinatorial chemistry space from publicly available combinatorial libraries that gives access to billions of synthetically accessible compounds. Together with FTrees, a fuzzy similarity calculator, the researcher has a means of searching this KnowledgeSpace for analogues to one or several query molecules within a few minutes. The resulting compounds not only exhibit similar properties to the query molecule(s), but also feature an annotation through which of the synthetic routes these molecules can be made. Results can be expected to be diverse, based on FTrees scaffold hopping capabilities, and provide ideas for hit follow-up into novel compound classes.
In this contribution we present the design and properties of the KnowledgeSpace and other in-house chemistry spaces that build on the same strategy as well as validation of results and a number of successful applications including prospective results.
I'm teaching myself chemistry and would love to be able to play around with new concepts as i learn them. Obviously a real lab would be awesome but short of that an online one will do. Are there any free sites out there that offer that kind of thing? I'm sure they exist but i cant seem to find any.
Thanks
Computational chemistry is evolving rapidly, improving our ability to understand the world. This progress has sparked debate, however, about how we should use it to answer different questions, especially given the competing forces at work.
An alternative approach is to generate and analyse large quantities of data. Typically this approach is less concerned with understanding fundamental physical principles, but rather focuses on generating practical results. For example, virtual screening can be used in conjunction with specified descriptors to design systems with desired properties. Machine learning is another powerful tool that can be used to design systems based on pattern recognition. For both approaches, success depends on the choice of descriptors, and a mechanistic interpretation with multiple descriptors is challenging. In the field of biology, bioinformatics has been used to design proteins using information contained in the protein database.
The Chem1 Virtual Textbook is a free resource aimed mainly at the first-year university level. It offers a more comprehensive, organized, and measured approach than is found in most standard textbooks. Although directed mainly at the first-year college level,is is also helpful as review material for students in more advanced courses in chemistry, and in biology, geology, and engineering.
It is licensed under a Creative Commons Attribution 3.0 Unported License.
Oregon State has been a leader in delivering chemistry classes and labs online since the mid-2000s. When a need arose in 2020 to find a suitable alternative to a third-party chemistry lab platform, the university tapped into its own expertise and built one from the ground up.
The end result: a national award-winning, virtual chemistry lab platform that offers student-centered, high-quality lab experiences at no cost. The lab received the 2022 Online Learning Consortium Innovate Award for its outstanding contribution to the field of online learning.
Oregon State is now believed to be the only institution with an online equivalent of a full year of physical chemistry. Students have access to a full suite of chemistry courses and labs online to satisfy program requirements.
The workbench gives students the ability to interact with various chemistry tools and compounds by clicking and dragging or using the keyboard to perform experiments. Students record their observations and receive immediate feedback as they progress through the lab.
A team of Oregon State Ecampus multimedia developers led the innovative efforts behind the scenes, working closely with OSU chemistry faculty members at every step. Creating the virtual platform that effectively translates physical chemistry lab concepts and techniques was not without its challenges.
The virtual chemistry labs meet the needs of a variety of Oregon State student populations. Enrolled students thus far include degree-seeking undergraduates in fully online programs, nondegree-seeking students looking to transfer credits to other institutions, and postbaccalaureate OSU students.
Experiment with chemistry virtually with goREACT! In this drag-and-drop laboratory, combine elements from the Periodic Table to create chemical reactions and discover the chemistry in the world around you!
Sporting headsets and armed with controllers, the students entered a virtual classroom dominated by a large periodic table of elements. To test the newly developed app, they activated the tile for the element copper, and its atoms arranged in a special cubic pattern appeared before them. The controllers allowed students to play with the virtual model, stretching and rotating it at will, as an audio lesson played along.
She turned to an existing virtual reality platform, using a pilot grant from the Neukom Institute to purchase and mail headsets to the 100 students in her class. Her students enjoyed the experience, but the teaching modules did not cover advanced topics at the university level.
Mirica and three professors from Michigan State, California State University, and the University of Berlin set out to create their own virtual reality app. The DALI Lab seemed like a great partner for the project, says Mirica, who had seen some of its work in the VR space.
In the future, Mirica says, Veridium could be developed as a platform technology for visualization in 3D for a range of materials, making it a regular feature of chemistry, engineering, and physics classrooms.
This global virtual symposium will bring together leading scientists in the field of systems chemistry from US, Europe, Asia and Australia to present interactive talks with moderated discussion sessions and a Twitter-based poster session running throughout the event.
With lessons learned from the few weeks of online learning in the spring, Evans and colleagues Liz Jones, Head Teaching Assistant for first-year remote labs, and Carrie Shepler, Director of Instructional Activities and Student Experience, recognized that it was important for students to be actively engaged in a lab experiment, even if it is conducted via computer. Evans no longer records himself doing the lab experiment, but instead has students utilize online simulations through platforms such as Chem Collective to virtually conduct experiments.
A laboratory plays a very important role in learning chemistry, especially for K-12 students. It facilitates various experimental activities that support their understanding of concepts. However, various conceptual gaps often arise in a traditional chemistry lab because of multiple constraints, and one of the ways to overcome these constraints is through the visualization of elements in a virtual environment. e24fc04721