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

A celebratory volume in honor of Prof. William A. Goddards quest to provide the atomistic conceptual understanding underlying chemistry and physics of materials and the theory and computational tools to advance the design and manufacturing of materials solutions to sustainability.

Over the last half century, the field of first principles-based computing methods for molecular characteristics has advanced from quantum mechanics of simple diatomic molecules to challenging the central problems in developing the materials needed for society to provide the energy, structures, health, food, and water essential to a sustainable future. A driving force in this development has been the bold initiative of Prof. William A. Goddard and his team that started at Caltech, in keeping with the tradition of Prof. Linus Pauling and Prof. Rudy Marcus on using theory and calculations to enable practical chemistry. As his students left to pursue their own research, this effort has been sustained and grown in institutions and industrial laboratories worldwide. This journey helped develop and extend first principles-based theory through multiparadigm, multiscale methodologies for in silico design and optimization of the properties of molecules and materials using computational methods. Over a career with his first publication over fifty years ago (1969), Goddards seminal contributions pervade both theory and its application to realistic problems in materials and chemistry. This celebratory volume provides a broad overview of these advances and achievements, many accomplished by Goddard and his collaborators, which have led to dramatic advances in a diverse range fields within science and engineering.

The scientific essays and personal reflections of Goddards students, postdoctoral associates, collaborators, and colleagues summarize some of the scientific impact by one of the worlds greatest materials and molecular scientists. Reflecting Goddards key contributions to theory, experiment, and applications, the book presents his legacy in many areas from theoretical conceptualizations (first mile) to developments and extensions aimed at applications and finally to de novo design for practical systems (last mile). Goddards passion for science, his insights, and his ability to actively engage his collaborators in bold initiatives is a model for the scientific establishment. As Goddard enters his second half-century of scientific research and education, we hope that this volume will inspire future generations of students and researchers to use the computational and insights essential for society to overcome the challenging problems in its future.

Over a career now spanning more than 50 years, Prof. William (Bill) Goddards seminal contributions to theory and the application of theory and computation to the materials and chemical sciences have led to dramatic advances over a diverse range of fields within science and engineering. Never content to simply explain existing data or confirm experimental findings, Bills bold predictions and insights have stimulated experimentalists in many communities to rethink their observations and design new experiments to test these predictions. Indeed, his advances have blurred the lines between theory, computation, and experiment, providing new thinking about how to manipulate nature to address the needs of humanity.