Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile (eBook, PDF)

In Honor of William A. Goddard's Contributions to Science and Engineering
Redaktion: Shankar, Sadasivan; Chen, Guan Hua; Dunning, Thom; Muller, Richard

• Format: PDF

Produktbeschreibung

Reflects on the scientific and personal legacy of one of the world's greatest molecular and materials scientists

Features contributions from leading researchers on the impacts of Goddard's work in chemistry, materials science, and biology

Covers a wide range of topics from generalized valence bond theory and first principles of pseudopotentials to applications in catalysis, fuel cells, surface reconstruction, superconductivity, protein structure prediction, and ligand design

Includes an annotated bibliography highlighting Goddard's most significant publications

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Produktdetails

• Verlag: Springer International Publishing
• Seitenzahl: 1333
• Erscheinungstermin: 25. Januar 2021
• Englisch
• ISBN-13: 9783030187781
• Artikelnr.: 60995072

Inhaltsangabe

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 Surface-bulk equilibria of Surfactants-brutal 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 Molecular-to-Cellular-Scale 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 HIV-1 inhibition (Prabal K Maiti, Department of Physics, Indian Institute of Science, India).- 33. Bio Material Design: Last Mile (Jason Perry, Gilead Sciences).