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  1. 1,3-dipolar cycloaddition of azomethine ylide to graphene sheets
  2. 3.1. Structure
  3. 3.3 2010 Summary of Major Objectives for 2011
  4. 3.3 2011 Summary of major Goals
  5. 3.3 2011 Summary of major objectives for 2011
  6. 3D simulations of mixing in novae: the effect of the white dwarf composition and mass
  7. 4.1 Molecular Modeling and Bioinformatics (MMB) Group
  8. 4.2 Electronic and Atomic Protein Modeling (EAPM) Group
  9. 4.6 Laboratory of Molecular Biophysics (LMB) Group
  10. 4.7 INB-BSC-CNS
  11. 4.8 Experimental Bioinformatics Laboratory (EBL) Platform
  12. 5.3 Prediction of drug affinity/specificity
  13. 5.4 Study of membrane proteins
  14. 7.1 Studies of nucleic acids
  15. A Quantum Mechanical Approach To The Nucleation Process Of Calcium Carbonate
  16. A comparison of the exohedral reactivity of the endohedral metallofullerenes (EMFs) M@C2v(9)-C82 (M = Sc, Y, La, Ce, Gd, Lu, Er, Dy, Tb, Yb, Tm, Eu, Sm and Ti) in carbene addition.
  17. A study of the supramolecular structures of a chiral regioregular poly thiophene, and the role-playing between the solvent and the metal effects on the formation of chiral aggregates.
  18. A theoretical study on the adsorption and mechanical properties of the Immunoglobulin G (IgG)
  19. Ab-initio Phase Behaviour Of Light Alkali Metals
  20. Ab-initio study of electronic and optical properties of metal-free dyes on ZnO substrate for dye-sensitized solar cells
  21. Ab-initio study of the magnetic behaviour in a Tm-monolayer on (110) W substrate
  22. Ab Initio Based Polarizable Force Fields Parameterization for Ion-Water Interactions
  23. Ab Initio Molecular Dynamics Study of the Coordination properties of metal chelators relevant to the Alzheimer disease
  24. Ab Initio Molecular Dynamics Study on Water Oxidation Catalyzed by Transition Metal Complexes
  25. Ab initio Molecular Dynamics Simulations Of Ru-Catalyzed Olefin Metathesis Reactions
  26. Ab initio calculation of linear responses in graphene nanostructures
  27. Ab initio calculation on graphene and two-dimensional transition metal dichalcogenides for sensing applications
  28. Ab initio metadynamics simulations of the binding of peptides to gold nanoparticles
  29. Ab initio molecular dynamics simulations of Ru-catalysed olefin metathesis reactions
  30. Ab initio molecular dynamics study of aqueous non polar species close to a graphene sheet
  31. Ab initio study of organic molecule solvation by ionic liquids
  32. Ab initio study of organic molecule solvation in ionic liquid-water mixtures.
  33. Accelerators for HPC
  34. Accurate Methods For The Theoretical Prediction Of Polymorphic Crystalline Materials Of Technological Interest
  35. Accurate methods for the theoretical prediction of polymorphic crystalline materials of technological interest: magnetic materials having bistable properties
  36. Alternative Energy Resources - Computational Studies Of Metal Organic Framework Materials For Hydrogen Storage
  37. Amphipathic helices discovery on Mycoplasma genitalium glycosyltransferase structure by means of explicit membrane molecular dynamics simulations.
  38. An Efficient Conformational Sampling Method For Homology Modelling
  39. Analysing the parallel capabilities of HySEA multi-GPU solver. Application to the simulation of tsunamis generated by landslides.
  40. Anisotropic Heisenberg spin-glasses on the GPU
  41. Anomalous Thermodynamic Behaviour of Calcium Fluoride Under Pressure: Superionic versus Liquid Atomic Diffusion
  42. Application of the CASTEP Code to ab initio MD Simulations of Metal-Phthalocyanines Complexes in Solution
  43. Assembly of large molecular complexes on metals from DFT
  44. Assesing the impact of long-term large scale climate variability on regional climate simulations
  45. Assessment Of Supercomputing Facilities For Genomic Data
  46. Assessment Of The Limit Of Initial-condition Useful Skill In Interannual Climate Prediction
  47. Assessment of the limit of initial-condition useful skill in interannual climate prediction
  48. Assimilation Of High Resolution Precipitation Estimates In An Ensemble Of Numerical Models In Spain
  49. BRIDGE SustainaBle uRban plannIng Decision support accountinG for urban mEtabolism
  50. Benchmark Calculations on Few-Electron Harmonium Atoms

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