引用自: https://www.maplesoft.com/products/toolboxes/quantumchemistry/ Quantum Chemistry Toolbox from RDMChem Predict, explore, and design novel molecules in a powerful, easy-to-use environment The Maple Quantum Chemistry Toolbox from RDMChem combines modern quantum chemistry software techniques with the mathematical power and usability of Maple to provide a comprehensive, easy-to-use environment for the parallel computation of the electronic energies and properties of molecules. With this toolbox, you can: Define molecules instantly from a database of more than 96 million molecules Run quantum computations with well-known electronic structure methods as well as recently developed advanced methods, enabling cutting-edge research Analyze molecular energies and properties through publication-quality, 2-D and 3-D plots and animations. The toolbox includes density functional theory and wave function methods as well as advanced reduced density matrix (RDM) techniques. The RDM techniques, which are unique to the toolbox, are well-suited for strongly correlated molecules where they can accurately describe quantum effects that are difficult to treat by conventional methods. The Quantum Chemistry Toolbox is designed and implemented by RDMChem LLC , which was founded to develop the next generation of computational chemistry software with applications to engineering, molecular biology, and physics. Key Features Instant definition of molecules from a database of over 96 million molecules Easy-to-use Maple commands for state-of-the-art parallel electronic structure methods Access to modern 2-RDM methods for advanced treatment of highly correlated molecules Molecular geometry optimization powered by Maple’s state-of-the-art optimization solvers Easy computation and analysis of quantum-mechanical and thermodynamic properties Interactive 3-D plots of molecules and molecular orbitals inside your Maple document Interactive 3-D animations of molecular vibrations Interactive Maplet interface for rapid exploration of a molecule and its properties Maple commands that can handle the most demanding computations Curricula and lessons for using the toolbox in Chemistry and Physics courses Automatic parallelization of computations Seamless integration with Maple, including: Over 5000 commands for scientific and mathematical computations, which can be used to analyze and extend results Powerful Maple programming language designed for mathematics, enabling the manipulation of results without low-level programming Technical document interface that supports computations, text, plots, images, and much more, all in a single, sharable document Advanced connectivity for exporting results to C, Fortran, Python, Excel, LaTeX, MATLABreg;, and more Application Areas The Maple Quantum Chemistry Toolbox from RDMChem can be used to study, understand, predict, and design molecules for applications in engineering, molecular biology, and physics. You can: Explore chemistry structure and reactivity Design and analyze novel molecules and materials Predict and verify synthetic pathways in chemistry and biology Engineer molecules for energy transfer, storage, and release Model catalysis in chemistry and biochemistry Design molecules for pharmaceutical RD Treat strongly correlated organometallic complexes Bring quantum mechanics and chemistry to life in the classroom and much more! Why Use the Maple Quantum Chemistry Toolbox? Researchers Accelerate your research Explore all of the quantum possibilities for your molecular application with the toolbox’s state-of-the-art electronic structure methods. Save time in your computations by combining electronic structure calculations with Maple’s powerful symbolic and numeric math engine and flexible visualization tools to tackle the most difficult chemical challenges. Educators Engage your students Whether you teach at the undergraduate, graduate, or high school level, the Quantum Chemistry Toolbox and its trove of built-in curricula and lessons provide an exciting and dynamic way to introduce students to the critical role of quantum mechanics in chemistry . From an understanding of chemical bonding and energy levels to rotational and vibrational spectroscopy, static concepts in the text come alive through real-time quantum chemistry computations and visualizations . Students Enhance your understanding of chemistry and physics Give yourself an edge! Using the Quantum Chemistry Toolbox, you can quickly deepen your understanding of molecular concepts in a way that is simply not possible from textbooks, even after hours of studying. The toolbox, together with its built-in curricula and lessons, is ideal for undergraduate and graduate students in chemistry and physics . Maplesoft China No.968 West Beijing Road, Shanghai Email: china@maplesoft.com Tel: 021-52037605 www.maplesoft.com
- 超过 4500 个新增和改进功能贯穿整个产品 加拿大, 2012 年 3 月 27 日: Maplesoft ™ 今天宣布发布公司旗舰产品 Maple 16 。 Maple 是面向数学家、工程师、科学家的科学计算软件,在 Maple 16 , Maplesoft 引入了创新的工具和技术帮助用户探索数学,继续扩展 Clickable Math ™ 的功能,设定了数学软件易用性的新标准。 Maple 16 增加了 Drag-to-Solve ™ 和智能弹出菜单、交互式分析助手、右键菜单、向导以及其他可点击式数学计算工具,提供点击式界面帮助用户求解、可视化、探索广泛的数学问题。使用 Drag-to-Solve ™ ,用户仅需要简单地拖放单个项就可以 step-by-step 求解方程。他们也可以探索数学表达式,加深对问题的理解,决定解决问题的下一步骤。 智能弹出菜单可以直观地显示所选表达式的数学属性、图形、因式分解等,帮助用户决策下一步要进行的操作。 用户界面仅仅是 Maple 16 众多得到增强的领域之一,大量的改进贯穿于整个产品,包括数学算法、可视化、编程语言、工程工具、计算工作表、教育、出版工具等等。主要亮点有: l 可视化的重要增强,包括智能图形自动聚焦在感兴趣的区域上。 l 高性能计算,运行在多核和多线程上的 Maple 计算速度得到显著提升。 l 世界领先的微分方程和计算物理算法,超越其他软件的能力范围。 l 新增超过 100 个 Math Apps ,让用户更好地理解数学、统计、物理、金融概念。 l 新的统计算法和可视化工具。 l 面向对象的编程方式支持编程和应用程序开发。 Maple 是一个数学计算环境, Maple 16 中的一个主要改进是计算引擎。许多基础操作(例如多项式计算)的 计算性能 得到显著提高,远超其他工具。新的内存管理器极大地提高了 Maple 多核计算的扩展性。 Maple 是唯一的允许用户级多线程编程工具,并且现在运行速度更快。 新的算法,包括 连分式 , 微分几何 , 微分方程 , 插值 , 线性动态系统 , 多项式系统求解 , 求根 , 统计 ,以及在其他许多领域的增强功能,进一步扩展了 Maple 16 的应用范围。需要特别关注的是 Maple 16 中的 物理函数包 ,其计算能力远超过其他系统。 可视化是另一个重要的改进,你可以发现 Maple 16 中的图形看起来很炫 。改进包括优化配色方案、网格线、表面特性和照明模式,从而轻松生成高质量的图形。新的smart view可以自动调整视图显示二维图形中最感兴趣的特征, 橡皮筋工具 允许你交互式缩放图形中感兴趣的区域。 . 现在可以使用面板快速实现 数据可视化 。 Maplesoft 副主席兼首席科学家, Dr. Laurent Bernardin 评价到:“ Maple 16 中新的可点击数学工具代表着 Maple 的重大飞跃,设定了数学软件易用性的新标准,为用户提供了难以置信的工具,涵盖从直观的点击式工具到高级编程语言等广泛的范围,因此他们可以更有效地使用 Maple 16 中的超过 5,000 个数学函数。” Dr. Amir Khajepour ,机械和机电工程学教授, WatCAR ( Waterloo Center for Automotive Research )执行董事, Maple 的资深用户,他对 Maple 16 非常兴奋:“我在许多项目中广泛使用 Maple ,从大型项目的模型开发完成复杂的大规模计算,到交互式探索、可视化、撰写报告等。由于在数学引擎、计算性能、用户界面、编程、以及其他领域的重要改进, Maple 16 可以为我的技术活动提供更多的支持。” Maple 16 多国语言版提供英文、中文、日文、法语、西班牙语、韩语、希腊语、匈牙利语、葡萄牙语(巴西)等语言包。 关于 Maplesoft Maplesoft是全球领先的面向工程、科学和数学的高性能软件开发商。Maplesoft公司在科学、技术、工程和数学 (STEM) 有超过30年的研发积累,面向教育用户、工程师、研究人员提供基于数学计算软件的解决方案。Maplesoft的旗舰产品Maple透过智能用户界面提供世界上最强大的数学计算引擎,能够非常方便地分析、探索、可视化、求解数学问题。基于科学计算技术,Maplesoft公司产品系列包括教育和研究、系统仿真、计算管理、系统工程的解决方案。2018年,Maplesoft剥离了在线教育产品,成立了独立公司DigitalEd。 无论是在智能手机上探索数学概念,还是降低复杂工程设计项目中的风险,Maplesoft产品提供现代化、创新型的解决方案应对现有的技术挑战。Maplesoft产品和服务已在90个国家超过8000家教育机构、研究所、实验室以及企业中广泛使用。 关于Maplesoft公司的信息,请访问: www.maplesoft.com. Maplesoft中国办事处 上海市北京西路968号嘉地中心1145室 电话:021--52037605 邮箱:China@maplesoft.com