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Mathematical Challenges from Theoretical/ Computational Chemistry

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Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.

138 pages, Unknown Binding

First published January 1, 1995

About the author

National Research Council

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The National Research Council (NRC) functions under the auspices of the National Academy of Sciences (NAS), the National Academy of Engineering (NAE), and the Institute of Medicine (IOM). The NAS, NAE, IOM, and NRC are part of a private, nonprofit institution that provides science, technology and health policy advice under a congressional charter signed by President Abraham Lincoln that was originally granted to the NAS in 1863. Under this charter, the NRC was established in 1916, the NAE in 1964, and the IOM in 1970. The four organizations are collectively referred to as the National Academies.

The mission of the NRC is to improve government decision making and public policy, increase public education and understanding, and promote the acquisition and dissemination of knowledge in matters involving science, engineering, technology, and health. The institution takes this charge seriously and works to inform policies and actions that have the power to improve the lives of people in the U.S. and around the world.

The NRC is committed to providing elected leaders, policy makers, and the public with expert advice based on sound scientific evidence. The NRC does not receive direct federal appropriations for its work. Individual projects are funded by federal agencies, foundations, other governmental and private sources, and the institution’s endowment. The work is made possible by 6,000 of the world’s top scientists, engineers, and other professionals who volunteer their time without compensation to serve on committees and participate in activities. The NRC is administered jointly by the NAS, NAE, and the IOM through the NRC Governing Board.

The core services involve collecting, analyzing, and sharing information and knowledge. The independence of the institution, combined with its unique ability to convene experts, allows it to be responsive to a host of requests.

The portfolio of activities includes:

* Consensus Studies: These comprehensive reports focus on major policy issues and provide recommendations for solving complex problems.
* Expert Meetings and Workshops: By convening symposia, workshops, meetings, and roundtables, the NRC connects professionals as well as the interested public and stimulates dialogue on diverse matters.
* Program and Research Management: At the request of state and federal agencies, the NRC manages and evaluates research programs, conducts program assessments, and reviews proposals.
* Fellowships: The NRC administers several postdoctoral fellowship programs.

Free Scientific Information: Publishing more than 200 reports and related publications each year, the institution is one of the largest providers of free scientific and technical information in the world. Most of it is now on the Web at .

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