Draft:Quantum Chemistry Toolbox in Maple
 | This article, Draft:Quantum Chemistry Toolbox in Maple, has recently been created via the Articles for creation process. Please check to see if the reviewer has accidentally left this template after accepting the draft and take appropriate action as necessary.
Reviewer tools: Preload talk Inform author |
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)
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.
 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 |
Features
Computational Methods
- 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
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
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
Comprehensive Help Pages are available online,[3] offering detailed documentation, examples, and tutorials to assist users in navigating their quantum chemistry projects.
Applications
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
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
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
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
References
- ^ 1.0 1.1 1.2 1.3 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.
- ^ 3.0 3.1 Maplesoft. Quantum Chemistry Toolbox Overview. Retrieved from https://www.maplesoft.com/support/help/maple/view.aspx?path=QuantumChemistry/Overview
- ^ 4.0 4.1 4.2 Schouten, Anna O., et al. (2023). Potential for exciton condensation in a highly conductive amorphous polymer. Physical Review Materials, 7(4), 045001.
- ^ 5.0 5.1 5.2 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.
- ^ 6.0 6.1 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.
- ^ 7.0 7.1 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.
- ^ 8.0 8.1 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.