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Computational materials, chemistry, and biochemistry : from bold initiatives to the last mile : in honor of William A. Goddard's contributions to science and engineering / / Sadasivan Shankar, Richard Muller, Thom Dunning, Guan Hua Chen, editors
| Computational materials, chemistry, and biochemistry : from bold initiatives to the last mile : in honor of William A. Goddard's contributions to science and engineering / / Sadasivan Shankar, Richard Muller, Thom Dunning, Guan Hua Chen, editors |
| Edizione | [1st ed. 2021.] |
| Pubbl/distr/stampa | Cham, Switzerland : , : Springer, , [2021] |
| Descrizione fisica | 1 online resource (LVI, 1333 p. 678 illus., 485 illus. in color.) |
| Disciplina | 620.11 |
| Collana | Springer Series in Materials Science |
| Soggetto topico |
Bioquímica
Ciència dels materials Nanotecnologia Teoria molecular Materials science |
| ISBN | 3-030-18778-0 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 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 Dendrimer in HIV‐1 inhibition (Prabal K Maiti, Department of Physics, Indian Institute of Science, India) -- 33. Bio Material Design: Last Mile (Jason Perry, Gilead Sciences). |
| Record Nr. | UNINA-9910484708403321 |
| Cham, Switzerland : , : Springer, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Isaiah Shavitt : A Memorial Festschrift from Theoretical Chemistry Accounts / / edited by Ron Shepard, Russell M. Pitzer, Thom Dunning
| Isaiah Shavitt : A Memorial Festschrift from Theoretical Chemistry Accounts / / edited by Ron Shepard, Russell M. Pitzer, Thom Dunning |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2016 |
| Descrizione fisica | 1 online resource (346 p.) |
| Disciplina | 541.0113 |
| Collana | Highlights in Theoretical Chemistry |
| Soggetto topico |
Chemistry, Physical and theoretical
Atomic structure Molecular structure Physical chemistry Theoretical and Computational Chemistry Atomic/Molecular Structure and Spectra Physical Chemistry |
| ISBN | 3-662-48148-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | From the Contents: The Second Order Ehrenfest Method A Practical CASSCF Approach to Coupled Electron-Nuclear Dynamics -- Anchoring the Potential Energy Surface for the Br + H2O → HBr + OH Reaction -- Isaiah Shavitt - Computational Chemistry Pioneer.-Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method -- Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning. |
| Record Nr. | UNINA-9910254056103321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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