Title - Materials Processing Publications - Computational Chemistry
Computational Chemistry

1. C. W. Bauschlicher and H. Partridge, "The Heats of Formation of SiCln+, for n=1-4", Chemical Physics Letters, Vol. 276, pp. 47-54 (1997).
2. J. Han, R. Jaffe and D.Y. Yoon, "Conformational Characteristics of Polymethylene Chains in Melts and Phantom Chains from Molecular Dynamics and Brownian Dynamics Simulations", Macromolecules, Vol. 30, p. 7245 (1997).
3. A. Ricca and C. W. Bauschlicher, "Accurate Heats of Formation for SiFn and SiFn+, for n=1-4", Journal of Physical Chemistry, Vol. 102 (5), pp. 876-880 (1998).
4. A. Ricca and C.W. Bauschlicher, "Accurate Heats of Formation for PHn, PHn+ and PHn-", Chemical Physics Letters, Vol. 285, pp. 455-458 (1998).
5. A. Ricca and C. W. Bauschlicher, "Accurate D0 Values for SiF and SiF+", Chemical Physics Letters, Vol. 287, pp. 239-242 (1998).
6. C.W. Baushchlicher and A. Ricca, "Accurate Heats of Formation for SFn, SFn+, and SFn- for n = 1-6", Journal of Physical Chemistry, Vol. 102, pp. 4722-4727 (1998).
7. F. Dzegilenko, J.M. Bowman, and S. Carter, "Vibrational Spectrum of (CO)2 on CU (100): Quantum Calculations with 18 Coupled Modes", Vol. 109 (17), pp. 7506-7510 (1998).
8. C.W. Bauschlicher, and A. Ricca, "Atomization Energies of SO and SO2 Basis Set Extrapolation Revisited", Journal of Physical Chemistry, Vol. 102, pp. 8044-8050 (1998).
9. C.W, Bauschlicher and H. Partridge, "Do Bond Functions Help for the Calculation of Accurate Bond Energies?", Journal of Chemical Physics, Vol. 109, pp. 4707-4712 (1998).
10. D. Srivastava, T. Halicioglu, and T. Schoolcraft, " Flourination of Si(001)-2x1 Surface Near Step Edges: A Mechanism for Surface Defect Induced Etching", Journal of Vacuum Science and Technology A, Vol. 17, pp. 657 (1998).
11. W. A. Tiller, M. Friedman, R. Shaw, N. Cuendet and T. Halicioglu, "Grown-in Point Defects and Microscopic Defect Formation in CZ Silicon; I. The One-Dimensional, Steady-State Approximation", Journal of Crystal Growth, Vol. 186, p. 113 (1998).
12. J.R. Stallcop, E. Levin, and H. Partridge, "Transport Properties of Hydrogen", J. Thermophysics and Heat Transfer, Vol. 12, p. 514 (1998).
13. S. Ramalingham, D. Maroudas, E. Aydil and S.P. Walch, "Abstraction of Hydrogen by SiH3 from Hydrogen- terminated Si (001) - (2 x 1) Surfaces", Surface Science Letters, Vol. 418, pp. L8-L13 (1998).
14. D. Srivastava, T. Halicioglu, and T. Schoolcraft, "Flourination of Si(001)-2x1 Surface Near Step Edges: A Mechanism for Surface Defect Induced Etching", Journal of Vacuum Science and Technology A, Vol. 17, p. 657 (1999).
15. A. Ricca, "Heats of Formation for NFn (n = 1-3) and NFn+ (n = 1-3)", Chemical Physics Letters, Vol. 294, pp. 454-458 (1998).
16. H. Nishimura, W.M. Huo, M.A. Ali, and Y-K. Kim,"Electron Impact Total Ionization Cross Sections of CF4, C2F6 and C3F8", Journal of Chemical Physics, Vol. 110, pp.3811-3822 (1999).
17. A. Ricca, "Accurate Do Value for NF+", Chemical Physics Letters, Vol. 300, pp. 80-84 (1999).
18. A. Ricca, "Heats of Formation for CFn (n = 1-4), CFn+ (n = 1-4), and CFn- (n = 1-3)", Journal of Physical Chemistry, Vol. 103, pp. 1876-1879 (1999).
19. C.W. Bauschlicher, and H. Partridge, "The Atomization Energy of Mg4", Chemical Physics Letters, Vol. 300, pp. 364-368 (1999).
20. C.W. Bauschlicher, "The Heats of Formation for GaCl3 and its Fragments", Journal of Physical Chemistry Vol. 102, pp. 10424-10429 (1999).
21. C.W. Bauschlicher, C.F. Melius, and M.D. Allendorf, "Gallium Compounds, a Possible Problem for the G2 Approaches", Journal of Chemical Physics, Vol. 110, pp. 1879-1881 (1999).
22. H. Partridge and C.W. Bauschlicher, "The Dissociation Energies of He2, HeH, and ArH: a Bond Function Study", Molecular Physics, Vol. 96, pp. 705-710 (1999).
23. C.W. Bauschlicher, "The Scalar Relativistic Contribution to Ga-Halide Bond Energies of CF, CF4, and SiF4", J. Phys. Chem. A, 104, 2281 (2000).
24. C.W. Bauschlicher, "Correlation Consistent Basis Sets for In", Chemical Physics Letters, Vol. 305, pp. 446-450 (1999).
25. C.W. Bauschlicher and A. Ricca, "Accurate Heats of Formation for BFn, BFn+, BCln, and BCln+ for n = 1-3", Journal of Physical Chemistry, Vol. 103, pp. 4313-1318 (1999).
26. C.W. Bauschlicher, "Accurate Indium Bond Energies", Journal of Physical Chemistry A, Vol. 103, pp. 6429-6432 (1999).
27. C.V. Nguyen, K.R. Carter, C.J. Hawker, J.L. Hedrick, R.L. Jaffe, R.D. Miller, J.F. Remeanar, H.W. Rhea, P.M. Rice, M.F. Toney, M. Trollsas and D.Y. Yoon, "Low-Dielectric, Nanoporous Organosilate Films Prepared via Organic/Inorganic Polymer Hybrid Templates", Chemistry of Materials, Vol. 11, pp. 3080-3085 (1999).
28. W.M. Huo and D. Brown, "Finite-element Z-matrix
method: Application to electron-molecule collisions", Physical Review A, Vol 60, pp. 295-305 (1999).
29. W.M. Huo and Y.K. Kim, "Electron Collision Cross Section Data for Plasma Modeling", IEEE Transaction on Plasma Science, Vol. 27 (5), pp. 1225-1240 (1999).
30. C.W. Bauschlicher, "TiCl, TiH and TiH+ Bond Energies, a Test of a Correlation Consistent Ti Basis Set", Theoretical Chemical Accounts, Vol. 103, pp. 141-145 (1999).
31. T. Halicioglu and D. Srivastava, "Energetics for Bonding and Detachment Steps in Etching of Si and Cl", Surface Science, Vol. 437, pp. L773-L778 (1999).
32. T. Halicioglu and D.M. Barnett, "Formation and Migration Energies in Silicon Under Strain Conditions", Surface Science, Vol. 441, pp. 265-269 (1999).
33. A. Ricca and C.W. Bauschlicher, "Heats of Formation for GeHn (n = 1-4) and Ge2Hn (n = 1-6), Journal of Physical Chemistry A, Vol. 103 (50), pp. 11121-11125 (1999).
34. B.L. Peko, I.V. Dyakov, R.L. Champion, M.V.V.S. Rao, and J.K. Olthoff, "Ion-molecule Reactions and Ion Energies in a CF4 Discharge", Physical Review E, Vol. 60 (6), pp. 7449-7456 (1999).
35. M.D. Allendorf, C.F. Melius, and C.W. Bauschlicher, "Heats of formation and bond energies in group III compounds", J. Phys. IV (France) Vol. 9, pp. 23-31, (1999).
36. C.W. Bauschlicher, J.M.L. Martin, and P.R. Taylor, "The boron heat of formation revisited: relativistic effects on the BF3 atomization energy", J. Phys. Chem. A, Vol. 103, pp. 7715-7718 (1999).
37. C.W. Bauschlicher, ``Heats of formation for POn and POnH, n=1-3" J. Phys. Chem. A Vol. 103, pp. 11126-11129 (1999).
38. C.W. Bauschlicher and A. Ricca, ``The heat of formation of C2F4" Chem. Phys. Lett. Vol. 315, pp. 449-453 (1999).
39. T. Halicioglu, "Calculation of Energy Barriers for the Chlorine Etching of Si(100) Surface with Step Edges," Surface Science, Vol. 445, p. 53 (2000).
40. C.W. Bauschlicher, "The scalar relativistic contribution to the atomization energies of CF, CF4, and SiF4", J. Phys. Chem. A, in press.
41. C.W. Bauschlicher, M. Zhou, and L. Andrews, "A study of the products of the reaction of phosphorus and dioxygen", J. Phys. Chem. A, 104, 3566 (2000).
42. C.W. Bauschlicher and A. Ricca, "Heats of formation for CnFm, CnFm+, CHFm, and CHFm+" J Phys. Chem. A, 104, 4581(2000).
43. E. Levin, J.R. Stallcop, and H. Partridge, "Transport Properties of Boron and Aluminum", Theoretical Chemical Accounts, in Press
44. A. Ricca, "Reactivity of CFn (n=1-3) species with a silica surface" Surface Science, in press.
45. W.M. Huo and Y.K. Kim, "Use of relativistic effective core potentials in the calculation of total electron-impact ionization cross sections", Chem. Phys. Lett. in press.
46. K.G. Dyall, "Bond dissociation energies of the tungsten fluorides and their singly-charged ions: a density functional survery", J. Phys. Chem., submitted.
47. C. W. Bauschlicher and A. Ricca,``Heats of Formation for Cyclic C4Fn, n=4-8, and their Cations", J. Phys. Chem. 104, 9026 (2000).
48. C.W. Bauschlicher, ``The TaFn and TaCln, for n=1-5, atomization energies", J. Phys. Chem. A, 104, 5843 (2000).
49. J.-M. L. Martin, C. W. Bauschlicher and A. Ricca,"On the Integration Accuracy in Molecular Density Functional Theory Calculations using Gaussian Basis Sets", Comput. Phys. Commun. 133, 189 (2001).
50. A. Ricca, "Heats of formation for ClFn (n=1-3)", Chem. Phys. Lett., submitted.
51. J.R. Stallcop, H. Partridge, A. Pradhan, and E. Levin, "Potential Energies, Transport Cross Sections, and Collision Integrals for Interactions of Carbon and Nitrogen Atoms", Journal of Thermophysics and Heat Transfer, submitted.
52. T. Halicioglu, "Chlorination of Si surfaces under strain conditions", Journal of Vacuum Science and Technology, submitted.
53. T. Halicioglu and D. Srivastava, "Energetics for Bonding and Detachment Steps in Etching of Si by Cl", Surface Science, Vol. 437, p. L773 (1999).
54. S.P. Walch and C.E. Dateo, "Thermal Decomposition Pathways and Rates for Silane, Chlorosilane, Dichlorsilane, and Trichlorosilane", J. Phys. Chem. A, Vol. 105, 10, p. 2015 (2001).
55. S. P. Walch and C.E. Dateo, "Thermal Decomposition Pathways and Rates for Dimethylaluminum Hydride", J. Phys. Chem. A, Vol. 105, 21, p. 5260 (2001).
56. S.P. Walch, "Computed Energetics for Etching of the Si100 Surface by F and Cl Atoms", Surface Science, Vol. 496, 271 (2002).
57. S.P. Walch, S. Ramalingham, E.S Aydil, and D. Maroudas, "Mechanism and Energetics of Dissociative Adsorption of SiH3 on the Hydrogen-terminated Si(001)-(2X1) Surface", Chem. Phys. Lett., Vol. 329, p. 304 (2000).
58. S.P. Walch, S. Ramalingham, E.S Aydil, and D. Maroudas, "Mechanism and Energetics of SiH3 Adsorption on the Pristine Si(001)-(2X1) Surface", Chem. Phys. Lett., Vol. 344, 249 (2001).
59. M. Zhou, L. Andrews, and C. W. Bauschlicher,``Infrared Spectra and Density Functional Calculations on Binary Unsaturated Transition Metal Carbonyl Cations, Neutrals and Anions", submitted to Chem. Rev.
60. J. Chang, J. Han, R.L. Jaffe, L. Yang, and D.Y. Yoon, "Structure and Properties of Polymethylene Melt Surfaces from Molecular Dynamics Simulation", submitteed to Journal of Chemical Physics.
61. S.P. Walch and C.E. Dateo, "Reactions of SiCl2 and SiHCl with H and Cl Atoms", J. Phys. Chem. A., 106, 2931 (2002).
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