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

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

AvSadasivan Shankar,Richard Muller

2022

Del i serien Springer Series in Materials Science

2 745 kr

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Beskrivning

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.

Produktinformation

Utgivningsdatum:2022-01-26
Höjd:155 x 235 x 78 mm
Vikt:2 155 g
Språk:Engelska
Serie:Springer Series in Materials Science
Antal sidor:1 333
Förlag:Springer Nature Switzerland AG
EAN:9783030187804

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Innehållsförteckning

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).