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Keyword [Ab initio methods]
Result: 1 - 14 | Page: 1 of 1
1. Quantum Chemical Study On The Structures And Properties Of The Molecular Clusters Of Azides
2. Theoretical Study On The Binary Cluster And Hydrogen Bonded Radical Complexes
3. Investigations On Local Structure Of Molten Alloys By Experimental And Ab Initio Methods
4. Theoretical Studies On Some Transition-Metal And Hydrogen Bonding Complexes
5. Quantum Chemistry Research On Polycyclic Aromatic Compound
6. Nto And The Interaction Between The Dimer And A Mixture Of Molecular Theory
7. Adsorption Of H2 On MgO Clusters Studied By Ab Initio Methods
8. Theoretical Study On The Interaction In Noble Metal Halides
9. Equation of state for polytetrafluoroethylene (PTFE) and mixtures with PTFE
10. Development of interatomic potentials based on ab initio methods and neural networks for molecular dynamics simulations
11. Semi-empirical molecular orbital methods and ab initio calculations in dye chemistry: Computational studies towards the design and synthesis of organic pigments
12. First-principles study of decagonal quasicrystals
13. Computational and experimental evidence on reaction mechanisms of oxidized sulfur-containing compounds in ground and excited states
14. Molecular mechanics and ab initio simulations of silicon (111) surface reconstructions, semiconductors and semiconductor superlattices, hydrogen abstraction for nanotechnology, polysilane, and growth of CVD diamond
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