This 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 its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments.
In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly 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, this book inspires 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, novel 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 predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
1. Bill Goddard and his contributions to Computational Chemistry in
Materials and Biology (the Editors).- Part I. Personal Reminiscences by
Senior Faculty from Caltech.- 2. The Institute and Division Perspective (Ares
Rosakis, Caltech).- 3. Personal Perspectives (Harry Gray, Caltech).-
4.
Personal Perspectives (Carver Mead, Caltech).- 5. Materials Design: First
Mile (Bill Goddard, Caltech).- 6. What Bill read as a graduate, how his
thinking evolved (Jamil Tahir-Kheli, Caltech).- Part II. Chemistry.- 7. CNT
or TBD (Caltech).- 8. GVB Theory: Renaissance in the 21st Century (Thom
Dunning, U of Washington & PNNL).- 9. How computational chemistry has
launched me hypersonically towards microgravity research (Ioana Cozmuta,
NASA).- 10. Molecular mechanism of mesopore formation in alkaline treatment
of zeolite: dissolution and absorption (Yi Liu, University of Shanghai for
Science and Technology).- 11. Origin of High Photocatalytic Properties in the
Mixed-phase Materials: First-principles Theoretical Study (WanZhen Liang,
Xiamen University, China).- 12. Predictions of Surfacebulk equilibria of
Surfactantsbrutal force simulations and free energy calculations (Huai Sun,
Shanghai Jiao Tong University, China).- 13. A GRNN Correction on DFT
Noncovalent Interaction Calculations (LiHong Hu, NENU, China).-
14.
Development of density functionals: From X3LYP to XYG3 (Xin Xu).- 15.
Material Chemistry Design: Last Mile (Ioana Cozmuta, NASA).- Part III.
Materials.- 16. Digital Microstructure, computational geometry and materials
design (Mo Li, Georgia Tech).- 17. Materials in Energy (Emily Carter,
Princeton).- 18. Towards Si Qubit (Rick Muller, Sandia).- 19. Electron optics
in graphene (Hyungjun Kim, KAIST).- 20. Development of multiscale simulation
and its applications (Wei-Qiao Deng, Chinese Academy of Science).- 21.
Multiscale modeling of electronic devices (Chi Yung Yam, Beijing
Computational Science Research Center).- 22. Recent advances in 2PT theory
for fast calculation of material entropy and free energy (Shiang-Tai Lin,
National Taiwan University).- 23. First-principles method for electronic
dynamics on surfaces of materials (Xiao Zheng, University of Science and
Technology of China).- 24. Optical Properties of Materials with Low Dimension
(Haibin Su, Nanyang Technological University, Singapore).- 25. Multiscale
simulation for functional materials (YouYong Li, Soochow University,
China).- 26. Materials Design: Last Mile (Sadasivan Shankar, Harvard).- Part
IV. Biology.- 27. Signaling in the Cardiomyocyte: A
MoleculartoCellularScale Simulation Perspective (Pete Huskey, UCI).- 28.
tbd (Ravi Abrol, Cedar Sinai).- 29. tbd (Si-ping Han, Caltech).- 30. tbd
(Marc Bockrath).- 31. Modeling and docking for GPCRs: fallouts from WAGland
(Art E Cho, Korea University, Korea).-
32. Effect of Dendrimerin HIV1
inhibition (Prabal K Maiti, Department of Physics, Indian Institute of
Science, India).- 33. Bio Material Design: Last Mile (Jason Perry, Gilead
Sciences).
