Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile: In Honor of William A. Goddard's Contributions to Science and Engineering

This celebratory book provides a broad and nuanced overview of the achievements and legacy of Professor William ( Bill ) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard's work and lasting impacts, which can be seen in today's cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with a forward-looking perspective piece that outlines prospects for future developments. In the course of a career now spanning more than 50 years, Goddard's seminal contributions to the materials and chemical sciences have led to dramatic advances in a diverse range of science and engineering fields. In scientific essays and reflections, students, postdoctoral associates, collaborators and colleagues discuss the personal and scientific impacts of one of the world's greatest materials and molecular scientists to date. Reflecting Goddard's key contributions to theory, experimentation, and applications, the book presents his legacy in each area from conceptualization (the first mile) to developments and extensions aimed at applications, and finally to de novo design (the last mile). Goddard's passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, it is hoped that this book will inspire future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today's critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, new catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and the prediction of ligand-protein binding and activation to enable the design of targeted drugs with minimal side effects.