Draft:Quantum Chemistry Toolbox in Maple
| Submission declined on 10 April 2024 by Ldm1954 (talk). This submission's references do not show that the subject qualifies for a Wikipedia article—that is, they do not show significant coverage (not just passing mentions) about the subject in published, reliable, secondary sources that are independent of the subject (see the guidelines on the notability of people). Before any resubmission, additional references meeting these criteria should be added (see technical help and learn about mistakes to avoid when addressing this issue). If no additional references exist, the subject is not suitable for Wikipedia. This submission appears to read more like an advertisement than an entry in an encyclopedia. Encyclopedia articles need to be written from a neutral point of view, and should refer to a range of independent, reliable, published sources, not just to materials produced by the creator of the subject being discussed. This is important so that the article can meet Wikipedia's verifiability policy and the notability of the subject can be established. If you still feel that this subject is worthy of inclusion in Wikipedia, please rewrite your submission to comply with these policies.
Where to get help
How to improve a draft
You can also browse Wikipedia:Featured articles and Wikipedia:Good articles to find examples of Wikipedia's best writing on topics similar to your proposed article. Improving your odds of a speedy review To improve your odds of a faster review, tag your draft with relevant WikiProject tags using the button below. This will let reviewers know a new draft has been submitted in their area of interest. For instance, if you wrote about a female astronomer, you would want to add the Biography, Astronomy, and Women scientists tags. Editor resources
|  |
Comment: The page might eventually have a place in Wikipedia. However, at the moment it is an advert, not an encyclopedic article. You also do not provide secondary sources, and the format of the references is wrong. Please rewrite, paying attention to details, see WP:MOS. Ldm1954 (talk) 23:09, 10 April 2024 (UTC)
 Logo of Maple | |
| Developer(s) | Maplesoft and RDMChem |
|---|---|
| Stable release | 2024.0
/ April 1, 2024 |
| Operating system | Cross-platform |
| Type | Computational Chemistry |
| License | Proprietary |
| Website | www |
The Quantum Chemistry Toolbox in Maple is a sophisticated software toolkit designed for researchers, educators, and students in the fields of quantum chemistry and physics.[1] Integrated within the Maple software environment, this toolbox offers extensive functionalities for simulating, analyzing, and visualizing quantum chemical phenomena. It utilizes Maple's advanced symbolic computation and numerical computation capabilities[2] for studying molecular structures, chemical reactions, and material properties at the quantum level.
Features[edit]
Computational Methods[edit]
- Hartree-Fock theory
- Post-Hartree-Fock methods
- Density Functional Theory (DFT)
- Reduced Density Matrix methods
These methods enhance the toolbox's ability to predict physical and chemical properties with high accuracy.
Visualization Tools[edit]
Advanced visualization tools within the toolbox enable users to generate 3D models of molecular structures, electron density plots, and molecular orbitals, providing insights into molecular bonding and reactivity.
Symbolic and Numerical Computation[edit]
The toolbox leverages Maple's symbolic computation engine, allowing for the manipulation and simplification of complex quantum chemical equations. Its numerical solvers offer precision and efficiency in calculations.
Help Pages[edit]
Comprehensive Help Pages are available online,[3] offering detailed documentation, examples, and tutorials to assist users in navigating their quantum chemistry projects.
Applications[edit]
The Quantum Chemistry Toolbox is utilized across academic research, education, and industrial R&D.[1][4][5][6][7][8]. It plays a crucial role in the discovery of new molecules and materials,[4][8] exploration of reaction mechanisms,[5][6][7] and the teaching of quantum chemistry concepts through interactive examples and simulations.[1] Recent academic research has demonstrated the potential of the toolbox in studying exciton condensation in amorphous materials[4] and oxidative catalysis in metal complexes.[5]
Lessons and Curricula[edit]
Included within the toolbox are lessons and curricula designed to introduce students to the principles of quantum chemistry.[1] These educational resources are integrated with Maple's interactive environment, fostering an engaging and exploratory learning experience.
User Interface[edit]
Maple's user-friendly interface ensures the toolbox is accessible to users of all levels of expertise, supporting graphical interaction for model construction and visualization, as well as command-line operations for advanced analyses.
Development History[edit]
Developed in response to the need for an accessible quantum chemistry computational tool,[9] the Quantum Chemistry Toolbox has been updated annually by Maplesoft and RDMChem.[3] These updates reflect the latest advancements in quantum chemistry and computational technology.
See Also[edit]
References[edit]
- ^ a b c d Montgomery, J. M. & Mazziotti, D. A. (2020). Maple’s Quantum Chemistry Package in the Chemistry Classroom. J Chem Educ, 97, 3658–3666.
- ^ Thompson, Ian (November 24, 2016). Understanding Maple (Illustrated ed.). Cambridge University Press. p. 238. ISBN 978-1316628140.
- ^ a b Maplesoft. Quantum Chemistry Toolbox Overview. Retrieved from https://www.maplesoft.com/support/help/maple/view.aspx?path=QuantumChemistry/Overview
- ^ a b c Schouten, Anna O., et al. (2023). Potential for exciton condensation in a highly conductive amorphous polymer. Physical Review Materials, 7(4), 045001.
- ^ a b c Czaikowski, Maia E., et al. (2022). Generation and Aerobic Oxidative Catalysis of a Cu(II) Superoxo Complex Supported by a Redox-Active Ligand. Journal of the American Chemical Society, 144(34), 15569–15580.
- ^ a b McNamara, Lauren E., et al. (2022). Bright, Modular, and Switchable Near-Infrared II Emission from Compact Tetrathiafulvalene-Based Diradicaloid Complexes. Journal of the American Chemical Society, 144(36), 16447–16455.
- ^ a b Lüdde, Hans Jürgen, Horbatsch, Marko, and Kirchner, Tom. (2022). Independent-atom-model description of multiple ionization of water, methane, and ammonia molecules by proton impact. Physical Review A, 106(2), 022813.
- ^ a b Xie, Jiaze, et al. (2022). Intrinsic glassy-metallic transport in an amorphous coordination polymer. Nature, 611(7936), 479–484.
- ^ Mazziotti, D. A. (May 6, 2019). "Introducing The Maple Quantum Chemistry Toolbox". MaplePrimes. Retrieved 2024-04-07.