Publications | Preprints | Seminars | Contributed Abstracts | In Progress | Reports

Publications

    2005

  1. H. H. Kart, M. Uludogan, T. Cagin, and M. Tomak, "Thermodynamical and mechanical properties of Pd-Ag alloys" Comput. Mat. Scie. 32 107-117 (2005).
  2. P. K. Maiti, T. Cagin, S-T Lin, and W. A. Goddard, III, "Effect of Solvent and pH on the Structure of PAMAM Dendrimers," Macromol. 38, 979-991 (2005).
  3. S. O. Kart, M. Tomak, T. Cagin, "Phonon Dispersions and Elastic Constants of Disordered Pd-Ni Alloys", Physica B 355, 382-391 (2005).
  4. Peng Xu, T. Cagin, W. A. Goddard, III, Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations on Copper, J. Chem. Phys. (2005) in press.

    2004

  5. Q. Zhang, T. Cagin, A. van Duin, Y. Qi, L. Hector, and W. A. Goddard, III, Molecular Dynamics Study of wetting dewetting transition in Al/Al2O3 interfaces via reactive force fields, Phys. Rev. B 69 045423 (2004).
  6. S. S. Jang, V. Molinero, T. Cagin, W. A. Goddard, III, Nanophase-segregation and transport in Nafion 117: Effect of monomeric sequence, J. Phys. Chem. B 108 3149-57 (2004) .
  7. G.F. Wang, A. Strachan, T. Cagin, and W. A. Goddard III, Calculating the peierls energy and peierls stress from atomistic simulations of screw dislocation dynamics: application to bcc tantalum, Mod. Sim. Mat. Sci. Eng. 12, S371 (2004).
  8. A. Strachan, T. Cagin, O. Gulseren, S. Mukherjee, R. E. Cohen, W. A. Goddard, III, First principles qEAM Force Fields for Tantalum, Mod. Sim. Mat. Sci. Eng. 12, S445 (2004).
  9. V. Molinero, T. Cagin, W.A. Goddard, Translational diffusion in concentrated glucose-water mixtures close to the glass transition: a coarse grain molecular simulation study. J. Phys. Chem. A 108, 3699-3712 (2004).
  10. S. Ozdemir Kart, M. Tomak, M. Uludogan, and T. Cagin, "Liquid properties of Pd-Ni alloys," J. Noncryst. Sol. 337, 101-108 (2004).
  11. S. T. Lin, S. S. Jang, T. Cagin, W. A. Goddard, III, A Novel atomistic Simulation/Modeling Approach to Assess the Thermodynamic stability of Self Assembled Supramolecules J. Phys. Chem. B 108, 10041-52 (2004).
  12. Prabal K.Maiti, T. Cagin, G. F. Wang, W. A. Goddard, III, Structure of PAMAM dendrimers: Generation 1 through 11 Macromolecules, 37, 6236-54 (2004).
  13. H. H. Kart, M. Uludogan, T. Cagin, M. Tomak, "Simulation of Crystallization and Glass Formation of Pd-Ag metal alloys," J. Noncryst. Sol. 342,6-11 (2004).
  14. H. H. Kart, M. Uludogan, T. Cagin, and M. Tomak, "Comparison of structural and dynamical properties of liquid Pd, Ag and the binary alloys modelled by Sutton-Chen," Pd-Ag metal alloys", in Nanoenginering Nanofibrous Materials pp 485- 92 (2004), Kluwer Academic Book Publishers, Netherlands.
  15. S. O. Kart, M. Uludogan, T. Cagin, and M. Tomak, "Solid and liquid properties of Pd-Ni alloys using the quantum Sutton-Chen Potential," in Nanoenginering Nanofibrous Materials pp 531-6 (2004), Kluwer Academic Book Publishers, Netherlands.
  16. H. H. Kart, M. Tomak, M. Uludogan, and T. Cagin, "Structural and dynamical properties of liquid Pd-Ag alloys" Int. J. Mod. Phys. B, 18, 2257 (2004).
  17. S.S. Jang, V. Molinero, T. Cagin, W. A. Goddard, "Effect of monomeric sequence on nanostructure and water dynamics of Nafion 117," Sol. St. Ion. 175, 805 (2004).

    2003

  18. G.F. Wang, A. Strachan, T. Cagin, and W. A. Goddard III, The role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta - a new criterion for designing high performance materials, Phys. Rev. B 67 140101 (R), (2003).
  19. S-N. Luo, T. J. Ahrens, T. Cagin, A. Strachan, W. A. Goddard, III, Damian Swift, "Maximum Superheating and Undercooling Systematics: Molecular Dynamics Simulations and Dynamic Experiments," Phys. Rev. B 68, 134206 (2003).
  20. S. S. Jang, T. Cagin, W. A. Goddard, III, Effect of cyclic chain architecture on dilute solution properties of polyethylene: molecular dynamics simulation approach, J. Chem. Phys. 119, 1843-1854 (2003).
  21. V. Molinero, T. Cagin, W. A. Goddard, "Sugar, water and free volume networks in concentrated sucrose solutions," Chem. Phys. Lett. 377, 469 (2003).
  22. H-J. Lee, T.Cagin, W. A. Goddard, III, and W. L. Johnson, "Molecular Dynamics Simulations of Glass Formation and Crystallization in Binary liquid Metals, J. Metastable and Nanocrystalline Materials, 15-16, 181-186 (2003).
  23. Si-ping Han, Tahir Cagin, W. A. Goddard, III, Understanding Noncovalent Absorption and Packing of 1-Pyrene Butanoic Acid Succinimidyl Ester on Single Walled Carbon Nanotubes, in Nanotube-Based Devices, MRS 772, M6.3, Ed. P. Bernier, S. Roth, D. Carroll, G-T. Kim, 2003.
  24. H-J Lee, T. Çagin, W.A. Goddard, and W.L. Johnson, Criteria for formation of metallic glasses: the role of atomic size ratio J. Chem. Phys. 119, 9558-9570 (2003).
  25. G.F. Wang, A. Strachan, T. Cagin, and W. A. Goddard III, Atomistic description of kinks in a 1/2<111>screw dislocation in bcc Tantalum, Phys. Rev. B 68, 224101 (2003).
  26. Yuzuru Sato, Masayasu Miyata, Masamitsu Uehara, Hiroshi Nakadate, Gyeong S. Hwang, Eugene Heifets, Tahir Cagin and William A. Goddard III New advanced diffusion simulators for boron ultra-shallow junction, in Intelligence in a S mall World - nanomaterials for the 21st Century, (2003).

    2002

  27. Cem Ozdogan, Gulay Dereli, T. Çagin, O(N) Paraller Tight Binding Molecular Dynamics Simulation of Nanotubes, Comp. Phys. Commun. 148 188-205 (2002).
  28. Yue Qi, Y-T. Cheng, T. Çagin, and W. A. Goddard, III, Molecular Dynamics Studies on friction anisotropy at Ni(100)/(100) interface, Phys. Rev. B 66 085420 (2002).
  29. Sheng-Nian Luo, T. Çagin, A. Strachan, W. A. Goddard III, and T. J. Ahrens, Molecular Dynamics Modeling of Stishovite, Earth and Planetary Science Letters 202 147-157 (2002).
  30. Sandeep Sane, T. Çagin, W. A. Goddard, III and Wolfgang G. Knauss, Molecular Dynamics Simulations to Compute the Bulk Response of Amorphous PMMA," J. Comp. Aid. Mater. Des. 8, 87-106 (2002).
  31. G.F. Wang, A. Strachan, T. Çagin, W. A. Goddard, III, Formation energies, structures, and mobilities of dislocations and Kinks in Ta, J. Comp. Aid. Mater. Des. 8 117-125 (2002).
  32. A. M. Cuitino, L. Stainier, G. Wang, A. Strachan, T. Çagin, W. A. Goddard, and M. Ortiz, A Multiscale Approach for Modeling Crystalline Solids, J. Comp. Aid. Mater. Des. 9, 127-149 (2002).
  33. A. Strachan, T. Çagin, W. A. Goddard, Crack Propogation in a Tantalum nano-slab, J. Comp. Aid. Mater. Des. 8, 151-159 (2002).
  34. J. Thornley, R. P. Muller, D. T. Mainz, T. Çagin, W. A. Goddard, III, Application of Lightweight Threading Techniques to Computational Chemistry J. Comp. Aid. Mater. Des. 8, 173-184 (2002).
  35. Y. Qi, T. Çagin, W. A. Goddard, III, MPiSIM: Massively Parallel Simulation Tool for metalic systems, Comp. Aid. Mater. Des. 8, 185-192 (2002).
  36. M. Uludogan, T. Çagin, A. Strachan, W. A. Goddard, III, Ab initio studies of pressure induced transitions in BaO, J. Comp. Aid. Mater. Des. 8, 193-202 (2002).
  37. Y. Qi, T. Çagin, Y. Kimura, W. A. Goddard III, Shear Viscosity of a Liquid Metal Alloy from NEMD: Au-Cu, J. Comp. Aid. Mater. Des. 8, 233-243 (2002).
  38. T. Çagin and W. A. Goddard, III, Full Physics Full Chemistry Based Modeling of Dynamic Response of Materials, J. Comput. Aid. Mater. Des. 8, v-vii (2002).
  39. W. A. Goddard, Q.S. Zhang, M. Uludogan, A. Strachan, T. Cagin, "The Polarizable Reactive Force Fields for Molecular Dynamics Simulations of Ferroelectrics," in Fundamental Physics of Ferroelectrics 2002, pp 45-55, Eds. RE Cohen, T. Egami, (2002).
  40. M. Uludogan, T. Çagin, W. A. Goddard, III, Ab initio studies on phase behavior of Barium Titanete, in Perovskite Materials, Eds. Alexandra Navrotsky, Kenneth R. Poeppelmeier and Renata M. Wentzcovitch, 2002.
  41. J. Sefcik, E. Demiralp, T. Cagin, W. A. Goddard, III, "Dynamic Charge Equilibration-morse stretch force field: Application to energetics of silica zeolites," J. Comput. Chem. 23, 1507-1514 (2002).

    2001

  42. Y. H. Jang, L. C. Sowers, T. Çagin, and W. A. Goddard III, First Principles calculation of pKa values for 5-substituted Uracils," J. Phys. Chem. A 105 274-280 (2001).
  43. A. Strachan, T. Çagin, W. A. Goddard, III, Critical behavior of spallation failure in metals Phys. Rev. B 63, 060103 (2001).
  44. A. Strachan, T. Çagin, W. A. Goddard, III, Reply to Comment on Phase diagram of MgO from density-functional theory and molecular dynamics, Phys. Rev. B 63, 096102-1 (2001).
  45. G. F. Wang, A. Strachan, T. Çagin, W. A. Goddard, Atomistic simulations on 1/2<111> screw dislocations in BCC Ta, Mat. Sci. Eng. A 309-310, 133-137 (2001).
  46. Y. Qi, A. Strachan, T. Çagin, W. A. Goddard, III "Large Scale Simulation of Atomic Dislocations in Ni, Mat. Sci. Eng. A 309-310, 156-159 (2001).
  47. S. Hwang, M. Blanco, E. Demiralp, T. Çagin, W. A. Goddard, "MS-Q FF for Clays, Application to oil production," J. Phys. Chem. B 105, 4122-27 (2001).
  48. Y. Qi, T. Çagin, W. L. Johnson, and W. A. Goddard, Melting and crystallization in Ni nano-clusters: The mesoscale regime, J. Chem. Phys. 115, 385-394 (2001).
  49. W. A. Goddard III, T. Çagin, Y. Qi, Y. Zhou, J. Che, "First Principles Multiscale Modeling of Physico-Chemical Aspects of Tribology," in Tribological Research: From Model Experiment to Industrial Problems: Mechanics, Materials Science, Physico-chemistry, pp 15-33, Eds. G. Dalmaz, A.A. Lubrecht, D. Dowson, M. Priest, Elsevier (Amsterdam, 2001).
  50. T. Çagin, G.F. Wang, R. Martin, G. Zamanakos, N. Vaidehi, D. T. Mainz, W. A. Goddard, III, "Multiscale modeling and simulation methods with applications to dendritic polymers," Comp. Theo. Polym. Sci. 11, 345-356 (2001).
  51. W. A. Goddard, III, T. Çagin, M. Blanco, N. Vaidehi, S. Dasgupta, W. Floriano, M. Belmares, J. Kua, G. Zamanakos, S. Keshihara, M. Iotov, G. Gao, " Strategies for multi scale modeling and simulation of organic materials," Comp. Theo. Polym. Sci. 11, 329-343 (2001).
  52. H-J. Lee, Y. Qi, T. Çagin, A. Strachan, W. A. Goddard, III, and W. L. Johnson, Molecular dynamics simulations of supercooled liquid metals and glasses, in Supercooled Liquid, Bulk Glassy, and Nanocrystalline States of Alloys. 2001.
  53. G.F. Wang, A. Strachan, T. Çagin and W. A. Goddard, III, Atomistic Simulation of Kinks for 1/2a<111> Screw Dislocation in Ta, in Advances in Materials Theory and Modeling--Bridging Over Multiple-Length and Time Scales, Eds. V. Bulatov, F. Cleri, L. Colombo, L. Lewis and N. Mousseau, (2001)
  54. Luo SN, Mosenfelder J, Asimow PD, Ahrens TJ, Cagin T, Strachan A, Goddard WA III (2001) High pressure polymorphs of silica: Static synthesis, dynamic loading and molecular dynamics simulation. EOS: Transactions AGU, 82:F1135.
  55. W. Deng, J. Che, X. Xu, T. Çagin, and W. A. Goddard,III, Computational Studies on formation and properties of carbon nanotubes, Proc. 6th Applied Diamond Conference/2nd Frontier Carbon Technology Conference, pp 787-792, 2001, NASA/CP-2001-210948.

    2000

  56. Y. Zhou, S. Jiang, T. Çagin, E. S. Yamaguchi, R. Fraser, A. Ho, Y-C. Tang, and W. A. Goddard III, " Application of the Self-Assembled Monolayer (SAM) Model to Dithiophospahate and Dithiocarbamate Engine Wear Inhibitors," J. Phys. Chem., 104A, 2508-24 (2000). PS
  57. J. W. Che, T. Çagin, and W. A. Goddard, III, "Thermal Conductivity of Carbon Nanotubes," Nanotech. 11, 65-69 (2000). HTML
  58. T. Çagin, G. F. Wang, R. Martin, N. Breen and W. A. Goddard, III, "Molecular Modeling of dendrimers for nanoscale applications," Nanotech. 11, 77-84 (2000). HTML
  59. X.L. Hua, T. Çagin, J. W. Che, and W. A. Goddard III, " QM(DFT) and MD studies on formation mechanisms of C60 fullerenes," Nanotech. 11, 85-88 (2000). HTML
  60. C. J. LaFrancois, Y.H. Jang, T. Çagin, W. A. Goddard, L.C. Sowers, "Conformation and proton configuration of pyrimidine dioxynucleoside oxidation damage products in water", Chemical Research in Toxicology 13, 462-470 (2000).
  61. M. S. Diallo, T. Çagin, J. L. Faulon, and W. A. Goddard, III, "Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations," in Asphalts and Asphaltenes II, Development in Petroleum Science Series, 40 B, pp 103-127. Eds. T.F. Yen and G. V. Chilingirian, Elsevier Science, Amsterdam, 2000. abstract A
  62. Y.H. Zhou, T. Çagin, E.S. Yamaguchi, A. Ho, R. Fraszier, Y-C Tang, W. A. Goddard, III, Structural and dynamic properties of hexadecane lubricants under shear flow in a confined geometry, in Solid-Liquid Interface Theory, pp. 158-177. Edt. J. Woods Halley, American Chemcial Society, Washington, DC, 2000. PS
  63. J. Che, T. Çagin, W. Deng, W. A. Goddard, III, "Thermal Conductivity Studies by Molecular Dynamics Simulations," J. Chem. Phys. 113, 6888-6900 (2000).

    1999

  64. E. Demiralp, T. Çagin and W. A. Goddard III, The MS-Q Force Field for Ceramics; Application to the Quartz-Stishovite Phase Transition and to Silica Glass, Phys. Rev. Lett. 82, 1708-1711 (1999). PS | PDF
  65. T. Çagin, G. Dereli, M. Uludogan, M. Tomak, Thermal and Mechanical Properties of some FCC Transition Metals, Phys. Rev. B 59 3468-3473 (1999).PDF
  66. Y. Qi, T. Çagin and W. A. Goddard, III. Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni, Phys. Rev. B 59, 3527-3533 (1999).PDF
  67. T. Çagin, J. Che, Y. Qi, Y. Zhou, E. Demiralp, G. Gao, and W. A. Goddard III, Computational materials chemistry at the nanoscale, Journal of Nanoparticle Research 1, 51-69 (1999). PDF | PS
  68. H. Ikeda, Y. Qi, T. Çagin, K. Samwer, W.L. Johnson, W. A. Goddard, III, Strain rate induced amorphisation in metalic nanowires, Phys. Rev. Lett. 82, 2900-2903 (1999). PDF
  69. O. Kitao, E. Demiralp, T. Çagin, S. Dasgupta, M. Mikami, K. Tanabe, S. Ono, W. A. Goddard III, Theoretical Studies on VPI-5. 3. Force Fields for Aluminophosphate Zeolite, Comput. Mat. Sci. 14, 135-138 (1999). PS | HTML
  70. J. W. Che, T. Çagin and W. A. Goddard III, Generalized Extended Empirical Bond-Order Dependent Force Fields Including Nonbond Interactions, Theor. Chem. Acc. 102, 346-354 (1999). PS Journal
  71. J. W. Che, T. Çagin, W. A. Goddard, III, Studies of Fullerenes and Carbon Nanotubes by an Extended Bond Order Potential, Nanotechnology 10, 263-268 (1999). HTML. | PDF
  72. T. Çagin, J.W. Che, M. N. Gardos, A. Fijany, W. A. Goddard, III, Simulation and Analysis of Experiments on Friction and Wear of Diamond: A material for MEMS and NEMS applications, Nanotechnology 10, 278-284 (1999). HTML | PDF
  73. N. T. Huff, E. Demiralp, T. Çagin, and W. A. Goddard, Molecular Dynamics Simulation of Vitreous Silica Structures, J. Noncrystal. Solids, 253, 133-142 (1999). PDF
  74. T. Çagin, Y. Zhou, E. S. Yamaguchi, R. Frazier, A. Ho, Y. Tang, and W. A. Goddard III, Simulation of Thermal Stability and Friction: A lubricant confined between Monolayers of Wear Inhibitors on Iron Oxide, in Dynamics in Small Confining Systems V, MRS Symp. Ser. 543, 79-84 (1999). Eds. J. M. Drake, G. S. Grest, J. Klafter, and R. Kopelman. PS
  75. T. Çagin, P. J. Miklis, G. Wang, G. Zamanakos, R. Martin, H. Li, D. T. Mainz, V. Nagarajan, and W. A. Goddard, III, Recent Advances in Simulation of Dendritic Polymers, in Dynamics in Small Confining Systems V MRS Symp. Ser. 543, 299-310 (1999). Eds. J. M. Drake, G. S. Grest, J. Klafter, and R. Kopelman. PS
  76. T. Çagin, Y. Qi, H. Li, Y. Kimura, H. Ikeda, W. L. Johnson, and W. A. Goddard, III. Calculation of thermal, mechanical and transport properties of model glass formers, in Bulk Metallic Glasses, eds. A. Inoue, W. L. Johnson, C. T. Liu, MRS Symp. Ser. 554, pp 43-48 (1999). PS
  77. Y. Qi, H. Ikeda, T. Çagin, K. Samwer, W. L. Johnson, W. A. Goddard, Deformation behavior of crystalline and amorphous metalic nanowires, in Bulk Metallic Glasses, eds. A. Inoue, W. L. Johnson, C. T. Liu, MRS Symp. Ser. 554, pp 367-372 (1999). PS
  78. T. Çagin, J. W. Che, M. N. Gardos and W. A. Goddard, Diamond and Polycrystalline Diamond for MEMS Applications: Simulations and Experiments, in Materials Science of Microelectromechanical System (MEMS) Devices, Eds. Arthur H. Heuer, S. Joshua Jacobs, MRS Symp. Ser. 546 (1999). PS
  79. A. Strachan, T. Çagin, W. A. Goddard, III, Phase diagram of MgO from Density Functional Theory and Molecular Dynamics simulations, Phys. Rev. B 60, 15084 (1999). PS | PDF
  80. J. Thornley, M. Hui, H. Li, T. Çagin, W. A. Goddard, III, Molecular Dynamics Simulation on Commodity Shared-Memory Multiprocessor Systems with Lightweight Multithreading, Proceedings of High Performance Computing Symposium, (San Diego, CA, 1999) pp. 17-24. Edt. A. Tentner (The Society of Computer Simulation International. PS | HTML
  81. H. Ikeda, Y. Qi, T. Çagin, K. Samwer, W. L. Johnson, W. A. Goddard, Molecular Dynamics Study on Plastic Deformation of metalic nanowires, J. Japan Institute of Metals (1999). HTML
  82. G. Gao, T. Çagin, and W.A. Goddard, III, Energetics and Structure of Single Walled Carbon Nanotoroids, Paper presented in 7th Foresight Conference on Molecular Nanotechnology. HTML

    1998

  83. T. Çagin, E. Demiralp, W. A. Goddard III, Pressure Induced Phase Transformations in Silica, in Microscopic Simulation of Interfacial Phenomena in Solids and Liquids, Vol. 492, 287-292 (1998), Eds. S. Phillpot, P. Bristowe, D. Stroud, J. Smith.
  84. G. Gao, T. Çagin, W.A. Goddard, III, Position of K atoms in doped single walled carbon nanotube crystals, Phys. Rev. Lett., 80, 5556 (1998). PDF
  85. E. Demiralp, T. Çagin, N. T. Huff, and W. A. Goddard III New Interatomic Potentials for Silica, Proceedings of XVIII International Congress on Glass, pp 11-15, Eds. M.K. Choudhary, N.T. Huff, C.H. Drummond, III.
  86. N. T. Huff, E. Demiralp, T. Çagin, and W. A. Goddard III, Factors Affecting Molecular Dynamics Simulated Vitreous Silica Structures, Proceedings of XVIII International Congress on Glass, pp 61-66, Eds. M.K. Choudhary, N.T. Huff, C.H. Drummond, III.
  87. A. Fijany, T. Çagin, A. J-Botero, and W.A. Goddard III, A Fast Algorithm for Massively Parallel, Long Term Simulations of Complex Molecular Dynamics Systems, pp 505-515 (1998), in Parallel Computing: Fundamentals, Applications and New Directions , Eds. E. H. D'Hollander, G. R. Joubert, F. J. Peters and U. Trottenberg.
  88. T. Çagin, A. Jaramillo-Botero, G. Gao, W. A. Goddard, III, Molecular Mechanics and Molecular Dynamics Analysis of Drexler-Merkle Gears and Neon Pump, Nanotechnology 9 (3), 143-152 (1998). PDF
  89. G. Gao, T. Çagin, W. A. Goddard, III, Energetics, structure, thermodynamic and mechanical properties of nanotubes, Nanotechnology, 9 (3) 183-191 (1998). PDF
  90. A. Fijany, T. Çagin, A. Jaramillo-Botero, and W. A. Goddard, III. Novel Algorithms for massively parallel, long term simulation of molecular dynamics systems, Advances in Engineering Software, 29, 441-450 (1998).
  91. S. P. Walch, W. A. Goddard, III, and T. Çagin, Computational Studies of the Interaction of H/H2 with Diamond and Silicon Surfaces, Paper presented in Sixth Foresight Conference on Molecular Nanotechnology.

    1997

  92. S. Jiang, R. Frazer, E. S. Yamaguchi, M. Blanco, S. Dasgupta, Y. Zhou, T. Çagin, Y. -C. Tang, and W. A. Goddard, III, "The Self-Assembled Monolayer Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide," J. Phys. Chem. B 101 7702-9 (1997). PDF
  93. P. Miklis, T. Çagin and W. A. Goddard, III, "Dynamics of Bengal Rose Encapsulated in the Meijer Dendrimer Box," J. Amer. Chem. Soc., 119, 7458 (1997). PDF
  94. Z. M. Chen, T. Çagin, W. A. Goddard III, "Fast Ewald Sums for General van der Waals Potentials," J. Comput. Chem., 18, 1365-70 (1997).
  95. C. F. Fan, T. Çagin, W. Shi, K. A. Smith, "Local Chain Dynamics of a Model Polycarbonate Near Glass-Transition Temperature - A Molecular Dynamics Study", Macromol. Theo. and Simul., 6, 83-102 (1997). C
  96. G. Dereli, T. Çagin, M. Uludogan, and M. Tomak, "Thermal and Mechanical Properties of Pt-Rh Alloys," Phil. Mag. Lett., 75 209-217 (1997).

    1995

  97. C. F. Fan and T. Çagin, "Wetting of crystalline polymer surfaces: A molecular dynamics simulation", J. Chem. Phys. 103 9053-9061 (1995);

    1994

  98. S.D. Mahanti, H. Seong, S. Sen and T. Çagin, "Structure, melting and dynamics of screened coulomb systems in 2-D: Role of corrugation", Mol. Cryst. Liq. Cryst. 244, A141 (1994);
  99. C.F. Fan, T. Çagin, Z.M. Chen and K.A. Smith, "Molecular Modeling of Polycarbonate: Force Fields, Structure and Mechanical Properties", Macromol. 27, 2383 (1994);
  100. W. A. Goddard III, N. Karasawa, R. Donnelly, J. Wendel, C. B. Musgrave, J-M. Langlois, K. T. Lim, S. Dasgupta, J. J. Gerdy, T. Maekawa, X. Chen, H-Q. Ding, M. N. Ringnalda, R. Friesner, T. Yamasaki, T. Çagin, A. Jain, and J. Kerins "Atomistic Simulations of Materials," in Molecular Modeling: The Chemistry of the 21st Century, Ed. M.A. Chayer Nascimento, World Scientific Publishing, 1994.

    1993

  101. T. Çagin, "Mechanical Response of High Performance Polymers," Materials Theory and Modeling, pp 321-4, Eds. P. D. Bristowe, J. Broughton and J.M. Newsam, 1993.
  102. T. Çagin, S. Sen, H. Seong and S.D. Mahanti, "Ionic overlayers on corrugated surfaces: Structure," Materials Theory and Modeling, pp 233-7, Eds. P. D. Bristowe, J. Broughton and J.M. Newsam, 1993.
  103. H. Seong, S. Sen, T. Çagin and S.D. Mahanti, "Ionic overlayers on corrugated surfaces: Melting,' Materials Theory and Modeling, pp 297-301, Eds. P. D. Bristowe, J. Broughton and J.M. Newsam, 1993.
  104. T. Çagin, "Molecular Dynamics Methods in Studying Phase Equilibria," Computer Aided Innovation of New Materials II, pp 255-9, Eds. M. Doyoma, J. Kihara, M. Tanaka, and R. Yamamoto, 1993;
  105. T. Çagin, S. Sen, H. Seong and S.D. Mahanti, "Structural properties of stage 2 alkali graphite intercalation compounds," Molec. Simuln. 10, 41 (1993);
  106. H. Seong, S. Sen, S.D. Mahanti and T. Çagin, "Melting of a repulsive screened coulomb system in 2-D: Effect of corrugation," Phys. Rev. B 46, 8748 (1993);
  107. P.Q. Qian, T. Çagin and Z.M. Chen, "Characterization of Polyesther Properties by Molecular Simulation Technique", Proceedings of American Chemical Society, pp 92-3; 1993.
  108. P.Q. Qian, T. Çagin and Z.M. Chen, "Characterization of Highly Oriented Polyimides Using Molecular Simulations," Proceedings of American Chemical Society, pp 96-7; 1993.

    1992

  109. T. Çagin, N. Karasawa, S. Dasgupta, and W.A. Goddard, III., "Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures," in Computational Methods in Materials Science, pp. 61-6, eds. J.E. Mark, M.E. Glicksman, S.P. Marsh; 1992.
  110. H. Seong, S. Sen, T. Çagin, and S.D. Mahanti, "Domains and Domain Walls in Graphite Intercalation Compounds," Phys. Rev. B 45, 8841 (1992).
  111. J. Jie, T. Çagin, and B.M. Pettitt, "Dynamics Simulations of Water at Constant Chemical Potential," J. Chem. Phys. 96, 1333 (1992).

    1991

  112. T. Çagin, W. A. Goddard, III and M. L. Ary, "Canonical Dynamics Simulations of Single Chain Polyethylene," Comp. Polym. Sci. 1, 241 (1991).
  113. T. Çagin, M. Holder and B. M. Pettitt, "A Method for Modeling Icosahedral Virions," J. Comp. Chem. 12, 609 (1991).
  114. B.L. Farmer, T. Çagin, D.S. Dudis, and W.W. Adams, "Molecular Modeling of Rigid Rod Polymers," in Proceedings of 8th International Conference on Deformation, Yield and Fracture of Polymers, 107/1 (1991).
  115. S. Sen, T. Çagin, and S.D. Mahanti, "Low Temperature Structure of Stage 2 Graphite Intercalation Compound RbC24 ," in Recent Developments in Computer Simulation Studies in Condensed Matter Physics, eds. D. Landau, K.K. Mon, and B. Schuttler, Sringer, 1991.
  116. T. Çagin and B.M. Pettitt, "Grand Molecular Dynamics: A Method for Open Systems," Mol. Simuln. 6, 5 (1991).
  117. T. Çagin and B.M. Pettitt, "Molecular Dynamics with a Variable Number of Molecules," Mol. Phys. 72, 169 (1991).

    1989

  118. T. Çagin and B.M. Pettitt, "Elastic Constants of Nickel: Variations with Temperature and Pressure," Phys. Rev. B 39, 12484 (1989).

    1988

  119. T. Çagin and J.R. Ray, "Third Order Elastic Constants from Molecular Dynamics: Theory and an Example Calculation," Phys. Rev. B 38, 7940 (1988).
  120. T. Çagin and J.R. Ray, "Isothermal Molecular Dynamics Ensembles," Phys. Rev. A 37, 4510 (1988).
  121. T. Çagin and J.R. Ray, "Elastic Constants of Sodium from Molecular Dynamics," Phys. Rev. B 37, 699 (1988).
  122. T. Çagin and J.R. Ray, "Fundamental Treatment of Molecular Dynamics Ensembles," Phys. Rev. A 37, 247 (1988).
  123. T. Çagin and J.R. Ray, "Structural Stability Studies on Alkali Metals," Bull. S. C. Acad. Sci. 48, 108 (1986).

Preprints

  1. Q. S. Zhang, T. Cagin, W. A. Goddard, III Polarizable Charge Equilibration Force Field and Application to Ferroelectrics, Phys. Rev B, submitted.
  2. Y. Qi, H. Ikeda, T. Cagin, K. Samwer, W. L. Johnson, W. A. Goddard,III, Deformation Behavior of FCC Metallic Nanowires Under High Strain Rates, Phys. Rev. B submitted.
  3. Y. Zhou, T. Cagin, E.S. Yamaguchi, A. Ho, Y-C. Tang, and W. A. Goddard III, Dynamical Shear Studies of Lubricant Films Confined to Nanoscale Separation Between Iron Oxide Surfaces Covered with Wear Inhibitors, J. Phys. Chem. submitted.
  4. H. J. Lee, A. Strachan, T. Cagin, W. A. Goddard, Atomistic simulation of deformation of metallic nano-wires, Phys. Rev. B, to be submitted.
  5. Q. Zhang, Y. Qi, L. Hector, T. Cagin, and W. A. Goddard, III, Kinetic friction and its velocity dependence at Al/Al and Al203/Al2O3 interfaces studied by molecular dynamics simulations, Phys. Rev. B, submitted.
  6. H. Taiko, T. Cagin, W. A. Goddard, III, Selective Binding of Ligands to the Zimmermann Porphyrin Imprinted Dendrimer Template, JACS, (2004).
  7. T. Cagin, V. Molinero, G. Wang, W. A. Goddard, III, Modeling the response of the non-polar dendrimer terminated polar four arm star-polymers to varying solvent polarity, to be submitted to Comp. Theo. Polym. Sci.
  8. H-J Lee, A Strachan, T Cagin, W. A. Goddard III and W. L. Johnson, Crack propagation in metallic nano-slabs: Molecular dynamics studyMod. Sim. Mat. Sci. Eng. to be submitted.
  9. Q. S. Zhang, T. Cagin, W. A. Goddard, III "Pressure-Temperature Phase Diagram of BaTiO3," to be submitted.
  10. M. Uludogan, T. Cagin, M. Tomak, "Molecular dynamics simulation of Au-Ni liquid metal alloys," to be submitted.
  11. Greg A. Caldwell, Shiang Tai Lin, T. Cagin, S. Dasgupta, W. A. Goddard, III, Thermodynamics properties of Binder Polymers in High energy density materials, to be submitted.
  12. E. Demiralp, T. Cagin, and W. A. Goddard III, "Equation of state and melting of alpha-Alumina from molecular dynamics simulations," to be submitted.
  13. E. Demiralp, T. Cagin, N. T. Huff, W. A. Goddard, III, "The MS-Q Force Fields for Metal Oxides,"
  14. E. Demiralp, T. Cagin, M. Blanco, W. A. Goddard, N. T. Huff, A. Woodside, "Polyester thickening Reactions in the presence of SMC compatibilizers chelating Mg(OH)2," to be submitted.
  15. E. Demiralp, T. Cagin, W. A. Goddard, III, "Pressure induced phase transformation from theta-alumina to a new alumina phase," to be submitted.
  16. G.F. Wang, Alejandro Strachan, Tahir Cagin, William A. Goddard III, Influence of 1/2a<111> screw dislocation cores on dislocation properties in BCC Ta.
  17. T. Cagin, et. al. "Multiscale Modeling and Simulation in Nanotribology: Methods and Applications," submitted to Lubrication Eng.
  18. T. Cagin, G. Dereli, M. Uludogan, M. Tomak, "Alloying behavior of some fcc transition metals from simulation," to be submitted. PS
  19. G. Dereli, G. Aygun, T. Cagin, "Structure and properties of Liquid Metals from Molecular Dynamics,", to be submitted.
  20. M. S. Diallo et. al., "Bulk thermodynamics and structural properties of petroleum geomacromolecules from atomistic simulations 1. Arabian Light Asphaltenes," abstract
  21. M.S. Diallo, T. Cagin, W. A. Goddard, III, "MD studies on thermodynamics properties of asphaltenes," to be submitted.
  22. Y. Kimura, T. Cagin, Y. Qi and W. A. Goddard III, The Quantum Sutton Chen Many-Body Potentials for Properties of fcc Metals, Phys. Rev. B1.
  23. Cem Ozdogan, Gulay Dereli, Tahir Cagin, "The Influence of Uniaxial, Radial and Torsional Deformations on the Electronic Properties of Nanotubes: An O(N) TBMD Study", abstract

Last updated August 2004.