395 results on '"Hannongbua S"'
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2. Investigating adsorption- and diffusion selectivity of CO2 and CH4 from air on zeolitic imidazolate Framework-78 using molecular simulations
3. Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study
4. Methane in zeolitic imidazolate framework ZIF-90: Adsorption and diffusion by molecular dynamics and Gibbs ensemble Monte Carlo
5. CO2 induced swing effect at imidazolate of zeolitic imidazolate framework-90 using molecular simulations
6. MD simulations of hydrogen diffusion in ZIF-11 with a force field fitted to experimental adsorption data
7. N2 in ZIF-8: Sorbate induced structural changes and self-diffusion
8. The importance of lattice flexibility for the migration of ethane in ZIF-8: Molecular dynamics simulations
9. Fabrication, Structural and Mechanical Characterizations of Nanostructured Ti/TiB2 Multilayer Coatings on High-Speed Steel
10. Nanoindentation and Microscratch of Annealed Nanostructured TiB2 Coatings
11. Diffusion of n-pentane in the zeolite ZK5 studied by high-temperature configuration-space exploration
12. Structural and electronic properties of poly(fluorene–vinylene) copolymer and its derivatives: Time-dependent density functional theory investigation
13. An alternative approach for ab initio fitted potentials: The n-pentane/silicalite-1 system
14. Thermodynamic and structural properties of tet-ZSM-5 and cal-ZSM-5with different Si:Al ratios
15. Optimal binding site of a methane molecule on the silanol covered 010 surface of silicate-1: ONIOM calculations
16. Time resolved in situ ATR spectroscopy of 2-propanol oxidation over Pd/Al2O3: evidence for 2-propoxide intermediate
17. Numerical analysis of nonionic surfactant monolayers at water/air interfaces
18. A novel moller-plesset perturbation based potential for determining the structural and dynamical properties of methane in silicate-1: a molecular dynamics study
19. Hydrogen bonding in molecular recognition by HIV-1 protease
20. Understanding the movement, encapsulation, and energy barrier of water molecule diffusion into the in silicalites using ab initio calculations
21. Thermodynamic and structural properties of tet-ZSM-5 and cal-ZSM-5 with different Si:Al ratios
22. Energy barrier of water and methane molecules due to the silanol groups on the (010) surface of silicalite-1 as studied by quantum chemical calculations
23. Is there a coupling between rotational and translational motion of methane in silicalite-1 and AlPO 4-5?
24. A molecular dynamics (MD) study of methane in silicalite-1: A novel Møller-Plesset potential energy surface
25. Comment on “Cleavage mechanism of the H5N1 hemagglutinin by trypsin and furin” [Amino Acids 2008, January 31, Doi: 10.1007/s00726-007-0611-3]
26. Diffusion of water in silicalite by molecular dynamics simulations: Ab initio based interactions
27. In silico study directed towards identification of the key structural features of GyrB inhibitors targeting MTB DNA gyrase: HQSAR, CoMSIA and molecular dynamics simulations
28. Electrostatic Influence on Photoisomerization in Bacteriorhodopsin and Halorhodopsin
29. On the diffusion of water in silicalite-1: MD simulations using ab initio fitted potential and PFG NMR measurements
30. The study of hydrophobic hydration in supercritical water–methanol mixtures
31. Structure and energetics of water-silanol binding on the surface of silicate-1: Quantum chemical calculations
32. Importance of ZIF-90 Lattice Flexibility on Diffusion, Permeation, and Lattice Structure for an adsorbed H2/CH4 Gas Mixture: A Re-Examination by Gibbs Ensemble Monte Carlo and Molecular Dynamics Simulations
33. SAC-Cl theoretical investigation on electronic structure of fluorene-thiophene oligomers
34. Gate Opening, Diffusion, and Adsorption of CO2 and N2 Mixtures in ZIF-8
35. Gate opening effect for carbon dioxide in ZIF-8 by molecular dynamics – Confirmed, but at high CO2 pressure
36. Understanding of High Pathogenicity of the Avian Influenza Virus H5N1: Why H5 is Better Cleaved by Furin
37. Design of nevirapine derivatives insensitive to the K103N and Y181C HIV-1 reverse transcriptase mutants dagger
38. Direct QM/MM simulation of photoexcitation dynamics in bacteriorhodopsin and halorhodopsin
39. Rational design of InhA inhibitors in the class of diphenyl ether derivatives as potential anti-tubercular agents using molecular dynamics simulations
40. Internal vibrations of the Li(NH3)(4)(+) complex analyzed from ab initio, density functional theory, and the classical spring network model
41. Derivatizations and QSAR of marine-derived antitubercular scalaranes
42. Importance of ZIF-90 Lattice Flexibility on Diffusion, Permeation, and Lattice Structure for an adsorbed H2/CH4Gas Mixture: A Re-Examination by Gibbs Ensemble Monte Carlo and Molecular Dynamics Simulations
43. Comment on “Another look at the molecular mechanism of the resistance of H5N1 influenza A virus neuraminidase (NA) to oseltamivir (OTV)”
44. Computational Study on Thermodynamic and Structural Properties of ZSM-5 Doped by Al/Fe and Al/P
45. A computational H5N1 neuraminidase model and its binding to commercial drugs
46. THE ANALYSIS OF BINDING PATTERNS ON DIFFERENT RECEPTORS BOUND TO HEMAGGLUTININ OF AVIAN AND AVIAN-LIKE INFLUENZA VIRUS USING QUANTUM CHEMICAL CALCULATIONS
47. CONFORMATIONAL ANALYSIS OF NEVIRAPINE IN SOLUTIONS BASED ON NMR SPECTROSCOPY AND QUANTUM CHEMICAL CALCULATIONS
48. Computer-aided molecular design of highly potent HIV-1 RT inhibitors: 3D QSAR and molecular docking studies of efavirenz derivatives
49. Design of nevirapine derivatives insensitive to the K103N and Y181C HIV-1 reverse transcriptase mutants
50. Is there a coupling between rotational and translational motion of methane in silicalite-1 and AlPO4-5?
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