Ab initio molecular dynamics : basic theory and advanced methods / [by] Dominik Marx and Jürg Hutter.
Material type: TextPublication details: New York : Cambridge University Press, c2009.Description: x, 567 p. : ill. ; 26 cmISBN:- 9780521898638 (hbk):
- 0521898633
- 541.394 23rd MARX/A
- QD461 .M286 2009
Item type | Current library | Call number | Status | Date due | Barcode |
---|---|---|---|---|---|
Reference Book | Transit Campus Chemistry | 541.394 MARX/A (Browse shelf(Opens below)) | Available | 001529 |
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541.394 LAI/C Chemical kinetics/ | 541.394 LAI/C Chemical kinetics/ | 541.394 LEV/M Molecular reaction dynamics/ | 541.394 MARX/A Ab initio molecular dynamics : basic theory and advanced methods / | 541.395 MOR/C Computational modeling for homogeneous and enzymatic catalysis : a knowledge-base for designing efficient catalysts / | 541.395 PET/C Cooperative catalysis: designing efficient catalysts for synthesis/ | 541.395 WAL/F Fundamentals of asymmetric catalysis/ |
Includes bibliographical references (p. 419-549) and index.
Setting the stage : why ab initio molecular dynamics? -- Getting started : unifying MD and electronic structure -- Implementation : using the plane wave basis set -- Atoms with plane waves : accurate pseudopotentials -- Beyond standard ab initio molecular dynamics -- Beyond norm-conserving pseudopotentials -- Computing properties -- Parallel computing -- From materials to biomolecules -- Properties from ab initio simulations.
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