Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

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 firstmile) 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.

Contenu

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)
22. First-principles method for electronic dynamics on surfaces of materials (Xiao Zheng, University of Science and Technology of China)
23. Optical Properties of Materials with Low Dimension (Haibin Su, Nanyang Technological University, Singapore)
24. Multiscale simulation for functional materials (YouYong Li, Soochow University, China)
25. 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 Dendrimer in HIV1 inhibition (Prabal K Maiti, Department of Physics, Indian Institute of Science, India)
33. Bio Material Design: Last Mile (Jason Perry, Gilead Sciences)

Additional potential contributors for short contributions of a few pages:
Markus Buehler (MIT): course grain simulations biological systems
Mike Roco (NSF): the nanotechnology initiatives and the last mile
Robert Saxton (Chevron): GoddardChevron interactions on catalysis
Don Paul (former CSO, Chevron): Why I funded the MSC and what Chevron got out of it
Yongchun Tang (PEERi): Interactions with Goddard at Chevron and at PEERi
Bill Schinski (Chevron, retired): The quest for CH4 to liquid using homogeneous catalysts
Jamil TahifKheli (Caltech): High temperature superconductivity, the quest and the prognosis
Terumasa Yamasaki (Asahi Kasei): a quarter century of interactions on bonding and catalysis