Keiji Morokuma

Kimio Ohno

Bibliography of Ab Initio Calculations for 1978-1980

Quantum Chemistry Literature Data Base

Ellen B. Stechel

Phillip R. Westmoreland

Peter A. Kollman

Anne M. Chaka

Peter T. Cummings

Matthew Neurock

Priya Vashishta

Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Applying Molecular and Materials Modeling

Djamaladdin G. Musaev

Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope -- nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more -- this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts.

A Knowledge-Base for Designing Efficient Catalysis

Computational Modeling for Homogeneous and Enzymatic Catalysis

Keiji Morokuma

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