Applications of molecular modeling to challenges in clean by George Benedict Fitzgerald; Niranjan Govind; American

By George Benedict Fitzgerald; Niranjan Govind; American Chemical Society. Division of Computers in Chemistry

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Data 2011, 56, 4045. ; Rodriguez, F. Ind. Eng. Chem. Res. 2011, 50, 5739. ; Rodriguez, F. Ind. Eng. Chem. Res. 2011, 50, 3452. ; Li, C. Chem. Eng. Sci. 2007, 62, 3940. ; Shen, J. ; Ue, M. Fluid Phase Equilib. 2005, 228, 59. Maiti, A. ChemSusChem 2009, 2, 628. Cosmologic Inc. de. ; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165. ; ACS Symposium Series; American Chemical Society: Washington, DC, 2013. ch002 35. ; Lohrenz, J. C. ; Eckert, F. Phys. Chem. Chem. Phys. 2000, 2, 2187. 36. Becke, A. D. Phys.

33. 34. 35. 36. 37. 38. 39. 40. 41. 42. 43. 44. 45. 46. 47. 48. 49. 50. 51. structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. Outside UK, it is available through Accelrys. 0 (accessed 2012). CPMD: The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

39. 40. 41. 42. 43. 44. 45. 46. 47. 48. 49. 50. 51. structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. Outside UK, it is available through Accelrys. 0 (accessed 2012). CPMD: The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

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