Science/Engineering Modern Methods and Algorithms of Quantum Chemistry Proceedings (3000058346)

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Modern Methods and Algorithms of Quantum Chemistry Proceedings

Computational quantum chemistry has long promised to become a major tool for the study of molecular properties and reaction mechanisms. The fundamental methods of quantum chemistry date back to the earliest days of quantum mechanics in the first decades of the twentieth century. However, widespread quantitative applications have only become common practice in recent times, primarily because of the explosive developments in computer hardware and the associated achievements in the design of new and improved theoretical methods and computational techniques. The significance of these advances in computational quantum chemistry is unterlined by the 1998 chemistry Nobel prize to Walter Kohn and John Pople; this award also documents the increasing acceptance of computer simulations and scientific computing as an important research method in chemistry.

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