Diego Troya Virginia Tech

List of Publications as of November 21, 2005

42.- Ab initio and direct-dynamics study of the F+CH4->HF+CH3 reaction

D.Troya

J. Chem. Phys (2005), In Press

41.- H + CD4 Abstraction Reaction Dynamics: Excitation Function and Angular Distributions

J.P. Camden, W. Hu, H.A. Bechtel, D.J.A. Brown, M.R. Martin, R.N. Zare, G. Lendvay, D. Troya, and G.C. Schatz

J.Phys. Chem. A (2006) ASAP paper

40.- Theoretical Study of the Effect of Surface Density on the Dynamics of Ar+Alkanethiolate Self-Assembled Monolayer Collisions

B. S. Day, J. R. Morris, W. A. Alexander, and D. Troya

J. Phys. Chem. A (2006) ASAP paper

39.- Experimental and Theoretical Investigations of the Inelastic and Reactive Scattering Dynamics of O(3P)+D2

D. J. Garton, A. L. Brusnvold, T. K. Minton, D. Troya, B. Maiti, G. C. Schatz

J. Phys. Chem. A (2006) ASAP paper

38.- H + CH4 Reaction Dynamics: Comparison of Theory and Experiment

J.P. Camden, H.A. Bechtel, D.J.A. Brown, M.R. Martin, R.N. Zare, W. Hu, G. Lendvay, D. Troya, and G.C. Schatz

J. Am. Chem. Soc., 127, 11898-11899

37.- Classical trajectory study of collisions of Ar with alkanethiolate self assembled monolayers: Potential-energy surface effects on dynamics.

B. S. Day, J. R. Morris, and D. Troya

J. Chem. Phys. 122, 214712/1-12

36.- Quasiclassical Trajectory Study of Energy Transfer and Collision-Induced Dissociation in Hyperthermal Ar + CH4 and Ar + CF4 Collisions.

D. Troya

Journal of Physical Chemistry A 109, 5814-5824 (2005)

35.- Properties and improved space survivability of POSS (polyhedral oligomeric silsesquioxane) polyimides

S. J. Tomczak, D. Marchant, S. Svejda, T. K. Minton, A. L. Brunsvold, I. Gouzman, E. Grossman, G. C. Schatz, D. Troya, L. Sun, R. I. Gonzalez

Materials Research Society Symposium Proceedings (2005), 851(Materials for Space Applications), 395-406

34.- Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations

S. Zhang, S. L. Mielke, R. Khare, D. Troya, R. S. Ruoff, G. C. Schatz, T. Belytschko

Physical Review B: Condensed Matter and Materials Physics, 71, 115403/1-12, (2005)

33.- Five New Zinc Phosphite Structures: Tertiary Building Blocks in the Construction of Hybrid Materials

J. Fan, C. Slebodnick, D. Troya, A. Ross, and B. E. Hanson

Inorganic Chemistry 44, 2719-2727 (2005),

32.- Quasiclassical Trajectory Study of the O(3P) + CH4 -> OH + CH3 Reaction with a Specific Reaction Parameters Semiempirical Hamiltonian.

D. Troya and E. Garcia-Molina

Journal of Physical Chemistry A 109, 3015-3023 (2005)

31.- Hyperthermal Chemistry in the Gas Phase and on Surfaces: Theoretical Studies

D. Troya and G. C. Schatz

International Reviews in Physical Chemistry, 23, 341-373 (2004)

30.- Crossed-Beams and Theoretical Studies of the Dynamics of Hyperthermal Collisions between Ar and Ethane

A. L. Brunsvold, D. J. Garton, T. K. Minton, D. Troya and G. C. Schatz

J. Chem. Phys., 121, 11702-11714 (2004)

29.- Theoretical Study of Reactions of Hyperthermal O(3P) with Perfluorinated Hydrocarbons

D. Troya and G. C. Schatz

Proceedings of the 7th International Conferences on Protection of Materials and Structures from Space Environment (2004), In Press.

28.- A QCT Study of the Cross Section, Energy and Angular Distributions of the OH+D2->HOD+D reaction at Et=0.28 eV on the YZCL2 surface

J. D. Sierra, P. A. Enriquez, D. Troya and M. Gonzalez

Chem. Phys. Lett., 399, 527-533 (2004)

27.- Multi-Walled Carbon Nanotubes Experiencing Electrical Breakdown as Gas Sensors

J. Chung, K. Lee, J. Lee, D. Troya, G. C. Schatz

Nanotechnology 15, 1596-1602 (2004)

Papers prior to arrival at Virginia Tech:

26.- The role of vacancy defects and holes in the fracture of carbon nanotubes.

S. L. Mielke, D. Troya, S. Zhang, J.-L. Xi, S. Xiao, R. Car, R. S. Ruoff, G. C. Schatz, and T. Belytschko

Chem. Phys. Lett. 390, 413-420 (2004).

25.- Theoretical studies of hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers.

D. Troya and G. C. Schatz

J. Chem. Phys. 120, 7696-7707 (2004).

24.- Ab initio potential energy surface, variational transition state theory, and quasiclassical trajectory studies of the F+CH4 -> HF+CH3 reaction.

D. Troya, J. Millan, I. Banos, M. Gonzalez

J. Chem. Phys. 120, 5181-5191 (2004).

23.- Quantum wave packet and quasiclassical trajectory studies of OH+CO: Influence of the reactant channel well on thermal rate constants.

D. M. Medvedev, S. K. Gray, E. M. Goldfield, M. J. Lakin, D. Troya, and G. C. Schatz

J. Chem. Phys. 120, 1231-1238 (2004)

22.- Crossed beams and theoretical studies of the O(3P) + CH4 -> H + OCH3 reaction excitation function.

D. Troya, G. C. Schatz, D. J. Garton, A. L. Brunsvold, T. K. Minton

J. Chem. Phys. 120, 731-739 (2004)

21.- Carbon Nanotube Fracture-Differences between Quantum Mechanical Mechanisms and those of Empirical Potentials.

D. Troya, S. L. Mielke, and G. C. Schatz

Chem. Phys. Lett. 382, 133-141 (2003)

20.- A QM/MM Model for Hyperthermal O(3P) Collisions with Hydrocarbon Self-Assembled Monolayers.

D. Troya and G. C. Schatz

Proceedings of the 9th International Symposium on Materials in a Space Environment,

European Space Agency SP-540, 121-128 (2003)

19.- Model Atomic Oxygen Reactions: Detailed Experimental and Theoretical Studies of the Reactions of O(3P) with H2, CH4, CH3CH3, and CH3CH2CH3 at Hyperthermal Collision Energies.

T. K. Minton, D. J. Garton, D. Troya, B. Maiti, R. Z. Pascual, and G. C. Schatz

Proceedings of the 9th International Symposium on Materials in a Space Environment,

European Space Agency SP-540, 129-136 (2003)

18.- A Quasiclassical Trajectory Study of the Reaction OH+CO->H+CO2.

M. J. Lakin, D. Troya, G. C. Schatz, and L. B. Harding

J. Chem. Phys., 119, 5848-5859 (2003)

17.- Quasiclassical Trajectory Studies of four atom Reactions.

D.Troya, M. J. Lakin, and G. C. Schatz.

Modern Trends in Chemical Reaction Dynamics-Part I. ed. K. P. Liu and X. M. Yang,

(World Scientific, Singapore , 2004) p. 249-290.

16.- Theoretical Studies of the O(3P) + Methane Reaction.

D. Troya, R. Z. Pascual, and G. C. Schatz.

J. Phys. Chem. A 107, 10497-10506 (2003).

15.- Theoretical Studies of the O(3P) + Ethane Reaction.

D. Troya, R. Z. Pascual, D. J. Garton, T. K. Minton, and G. C. Schatz.

J. Phys. Chem. A 107, 7161-7169 (2003).

14.- Hyperthermal Reactions of O(3P) with Alkanes: Observations of Novel Reaction Pathways in Crossed-Beams and Theoretical Studies.

D. J. Garton, T. K. Minton, D. Troya, R. Z. Pascual and G. C. Schatz.

J. Phys. Chem. A 107, 4583-4587 (2003).

13.- A crossed molecular beams study of the O(3P) + H2 reaction: Comparison of excitation function with accurate quantum reactive scattering calculations.

D. J. Garton, T. K. Minton, B. Maiti, D. Troya, and G. C. Schatz.

J. Chem. Phys. 118, 1585-1588 (2003).

12.- Ab initio, kinetics and dynamics study of Cl+CH4->HCl+CH3.

D. Troya, J. Millan, I. Banos, and M. Gonzalez.

J. Chem. Phys. 117, 5730-5741 (2002).

11.- Quasiclassical trajectory study and angular distributions for the H+CO2->OH+CO reaction.

D. Troya, M. J. Lakin, G. C. Schatz, L. B. Harding, and M. Gonzalez

J. Phys. Chem. B 106, 8148-8160 (2002).

10.- Quasiclassical trajectory and transition state studies of the N(4S)+H2<->NH(X3E-)+H reaction.

R. Z. Pascual, G. C. Schatz, G. Lendvay, and, D. Troya.

J. Phys. Chem. A 106, 4125-4136 (2002).

9.- A quasiclassical trajectory study of product energy and angular distributions for the

OH+D2->H+HOD reaction.

M. J. Lakin, D. Troya, G. Lendvay, M. Gonzalez, and G. C. Schatz.

J. Chem. Phys. 115, 5160-5169 (2001).

8.- A quasiclassical trajectory study of angular and internal state distributions in H+H2O and H+D2O at ET=1.4 eV.

D. Troya, G. Lendvay, M. Gonzalez, and G. C. Schatz.

Chem. Phys. Lett. 343, 420-428 (2001).

7.- Variational transition state and quasiclassical trajectory studies of the H2+OH-> H+H2O and some isotopic variants.

D. Troya, M. J. Lakin, G. C. Schatz and M. Gonzalez

J. Chem. Phys. 115, 1828-1842 (2001).

6.- A quasiclassical trajectory study of reactivity and product energy disposal in H+H2O, H+D2O and H+HOD.

D. Troya, M. Gonzalez, and G. C. Schatz.

J. Chem. Phys. 114, 8397-8413 (2001).

5.- A quasiclassical trajectory study of the Cl+HCN->HCl+CN reaction dynamics. The microscopic reaction mechanism of the H(Cl)+HCN->H2(HCl)+CN reactions.

D. Troya, M. Gonzalez, G. Wu, and G. C. Schatz.

J. Phys. Chem. A 105, 2285-2297 (2000).

4.- A quasiclassical trajectory study of the H+HCN->H2+CN reaction dynamics.

D. Troya, I. Banos, M. Gonzalez, G. Wu, and G. C. Schatz.

J. Chem. Phys. 113, 6253-6263 (2000).

3.- A QCT study of the F+CH4->HF+CH3 reaction dynamics under thermal conditions.

D. Troya, M. Gonzalez, J. Millan and R. Sayos.

Lecture Notes in Chemistry, ed. A. Lagana ( Springer-Verlag , Berlin , 2000) p. 303-307.

2.- The Dynamics of the O(1D)+N2O->NO+NO reaction revisited. A QCT study on model potential energy surfaces.

M. Gonzalez, D. Troya, M. P. Puyuelo, P. A. Enriquez, and R. Sayos.

Chem. Phys. Lett. 300, 603-612 (1999).

1.- M. Gonzalez, R. Sayos, P. A. Enriquez, D. Troya, and M. P. Puyuelo,

Faraday Discussions 108, 449 (1998).

Home Research Vita Publications Teaching
	List of Publications as of November 21, 2005 *42.- Ab initio and direct-dynamics study of the F+CH4->HF+CH3 reaction* D.Troya J. Chem. Phys (2005), In Press *41.- H + CD4 Abstraction Reaction Dynamics: Excitation Function and Angular Distributions* J.P. Camden, W. Hu, H.A. Bechtel, D.J.A. Brown, M.R. Martin, R.N. Zare, G. Lendvay, D. Troya, and G.C. Schatz J.Phys. Chem. A (2006) ASAP paper *40.- Theoretical Study of the Effect of Surface Density on the Dynamics of Ar+Alkanethiolate Self-Assembled Monolayer Collisions* B. S. Day, J. R. Morris, W. A. Alexander, and D. Troya J. Phys. Chem. A (2006) ASAP paper *39.- Experimental and Theoretical Investigations of the Inelastic and Reactive Scattering Dynamics of O(3P)+D2* D. J. Garton, A. L. Brusnvold, T. K. Minton, D. Troya, B. Maiti, G. C. Schatz J. Phys. Chem. A (2006) ASAP paper *38.- H + CH4 Reaction Dynamics: Comparison of Theory and Experiment* J.P. Camden, H.A. Bechtel, D.J.A. Brown, M.R. Martin, R.N. Zare, W. Hu, G. Lendvay, D. Troya, and G.C. Schatz J. Am. Chem. Soc., 127, 11898-11899 *37.- Classical trajectory study of collisions of Ar with alkanethiolate self* *assembled monolayers: Potential-energy surface effects on dynamics.* B. S. Day, J. R. Morris, and D. Troya J. Chem. Phys. 122, 214712/1-12 *36.- Quasiclassical Trajectory Study of Energy Transfer and Collision-Induced Dissociation in Hyperthermal Ar + CH4 and Ar + CF4 Collisions.* D. Troya Journal of Physical Chemistry A 109, 5814-5824 (2005) 35.- Properties and improved space survivability of POSS (polyhedral oligomeric silsesquioxane) polyimides S. J. Tomczak, D. Marchant, S. Svejda, T. K. Minton, A. L. Brunsvold, I. Gouzman, E. Grossman, G. C. Schatz, D. Troya, L. Sun, R. I. Gonzalez Materials Research Society Symposium Proceedings (2005), 851(Materials for Space Applications), 395-406 *34.- Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations* S. Zhang, S. L. Mielke, R. Khare, D. Troya, R. S. Ruoff, G. C. Schatz, T. Belytschko Physical Review B: Condensed Matter and Materials Physics, 71, 115403/1-12, (2005) *33.- Five New Zinc Phosphite Structures: Tertiary Building Blocks in the Construction of Hybrid Materials* J. Fan, C. Slebodnick, D. Troya, A. Ross, and B. E. Hanson Inorganic Chemistry 44, 2719-2727 (2005), *32.- Quasiclassical Trajectory Study of the O(3P) + CH4 -> OH + CH3 Reaction with a Specific Reaction Parameters Semiempirical Hamiltonian.* D. Troya and E. Garcia-Molina Journal of Physical Chemistry A 109, 3015-3023 (2005) *31.- Hyperthermal Chemistry in the Gas Phase and on Surfaces: Theoretical Studies* D. Troya and G. C. Schatz International Reviews in Physical Chemistry, 23, 341-373 (2004) *30.- Crossed-Beams and Theoretical Studies of the Dynamics of Hyperthermal Collisions between Ar and Ethane* A. L. Brunsvold, D. J. Garton, T. K. Minton, D. Troya and G. C. Schatz J. Chem. Phys., 121, 11702-11714 (2004) *29.- Theoretical Study of Reactions of Hyperthermal O(3P) with Perfluorinated Hydrocarbons* D. Troya and G. C. Schatz Proceedings of the 7th International Conferences on Protection of Materials and Structures from Space Environment (2004), In Press. *28.- A QCT Study of the Cross Section, Energy and Angular Distributions of the OH+D2->HOD+D reaction at Et=0.28 eV on the YZCL2 surface* J. D. Sierra, P. A. Enriquez, D. Troya and M. Gonzalez Chem. Phys. Lett., 399, 527-533 (2004) *27.- Multi-Walled Carbon Nanotubes Experiencing Electrical Breakdown as Gas Sensors* J. Chung, K. Lee, J. Lee, D. Troya, G. C. Schatz Nanotechnology 15, 1596-1602 (2004) Papers prior to arrival at Virginia Tech: *26.- The role of vacancy defects and holes in the fracture of carbon nanotubes.* S. L. Mielke, D. Troya, S. Zhang, J.-L. Xi, S. Xiao, R. Car, R. S. Ruoff, G. C. Schatz, and T. Belytschko Chem. Phys. Lett. 390, 413-420 (2004). *25.- Theoretical studies of hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers.* D. Troya and G. C. Schatz J. Chem. Phys. 120, 7696-7707 (2004). *24.- Ab initio potential energy surface, variational transition state theory, and quasiclassical trajectory studies of the F+CH4 -> HF+CH3 reaction.* D. Troya, J. Millan, I. Banos, M. Gonzalez J. Chem. Phys. 120, 5181-5191 (2004). *23.- Quantum wave packet and quasiclassical trajectory studies of OH+CO: Influence of the reactant channel well on thermal rate constants.* D. M. Medvedev, S. K. Gray, E. M. Goldfield, M. J. Lakin, D. Troya, and G. C. Schatz J. Chem. Phys. 120, 1231-1238 (2004) *22.- Crossed beams and theoretical studies of the O(3P) + CH4 -> H + OCH3 reaction excitation function.* D. Troya, G. C. Schatz, D. J. Garton, A. L. Brunsvold, T. K. Minton J. Chem. Phys. 120, 731-739 (2004) *21.- Carbon Nanotube Fracture-Differences between Quantum Mechanical Mechanisms and those of Empirical Potentials.* D. Troya, S. L. Mielke, and G. C. Schatz Chem. Phys. Lett. 382, 133-141 (2003) *20.- A QM/MM Model for Hyperthermal O(3P) Collisions with Hydrocarbon Self-Assembled Monolayers.* D. Troya and G. C. Schatz Proceedings of the 9th International Symposium on Materials in a Space Environment, European Space Agency SP-540, 121-128 (2003) *19.- Model Atomic Oxygen Reactions: Detailed Experimental and Theoretical Studies of the Reactions of O(3P) with H2, CH4, CH3CH3, and CH3CH2CH3 at Hyperthermal Collision Energies.* T. K. Minton, D. J. Garton, D. Troya, B. Maiti, R. Z. Pascual, and G. C. Schatz Proceedings of the 9th International Symposium on Materials in a Space Environment, European Space Agency SP-540, 129-136 (2003) *18.- A Quasiclassical Trajectory Study of the Reaction OH+CO->H+CO2.* M. J. Lakin, D. Troya, G. C. Schatz, and L. B. Harding J. Chem. Phys., 119, 5848-5859 (2003) *17.- Quasiclassical Trajectory Studies of four atom Reactions.* D.Troya, M. J. Lakin, and G. C. Schatz. Modern Trends in Chemical Reaction Dynamics-Part I. ed. K. P. Liu and X. M. Yang, (World Scientific, Singapore , 2004) p. 249-290. *16.- Theoretical Studies of the O(3P) + Methane Reaction.* D. Troya, R. Z. Pascual, and G. C. Schatz. J. Phys. Chem. A 107, 10497-10506 (2003). *15.- Theoretical Studies of the O(3P) + Ethane Reaction.* D. Troya, R. Z. Pascual, D. J. Garton, T. K. Minton, and G. C. Schatz. J. Phys. Chem. A 107, 7161-7169 (2003). *14.- Hyperthermal Reactions of O(3P) with Alkanes: Observations of Novel Reaction Pathways in Crossed-Beams and Theoretical Studies.* D. J. Garton, T. K. Minton, D. Troya, R. Z. Pascual and G. C. Schatz. J. Phys. Chem. A 107, 4583-4587 (2003). *13.- A crossed molecular beams study of the O(3P) + H2 reaction: Comparison of excitation function with accurate quantum reactive scattering calculations.* D. J. Garton, T. K. Minton, B. Maiti, D. Troya, and G. C. Schatz. J. Chem. Phys. 118, 1585-1588 (2003). *12.- Ab initio, kinetics and dynamics study of Cl+CH4->HCl+CH3.* D. Troya, J. Millan, I. Banos, and M. Gonzalez. J. Chem. Phys. 117, 5730-5741 (2002). *11.- Quasiclassical trajectory study and angular distributions for the H+CO2->OH+CO reaction.* D. Troya, M. J. Lakin, G. C. Schatz, L. B. Harding, and M. Gonzalez J. Phys. Chem. B 106, 8148-8160 (2002). *10.- Quasiclassical trajectory and transition state studies of the N(4S)+H2<->NH(X3E-)+H reaction.* R. Z. Pascual, G. C. Schatz, G. Lendvay, and, D. Troya. J. Phys. Chem. A 106, 4125-4136 (2002). *9.- A quasiclassical trajectory study of product energy and angular distributions for the* *OH+D2->H+HOD reaction.* M. J. Lakin, D. Troya, G. Lendvay, M. Gonzalez, and G. C. Schatz. J. Chem. Phys. 115, 5160-5169 (2001). *8.- A quasiclassical trajectory study of angular and internal state distributions in H+H2O and H+D2O at ET=1.4 eV.* D. Troya, G. Lendvay, M. Gonzalez, and G. C. Schatz. Chem. Phys. Lett. 343, 420-428 (2001). *7.- Variational transition state and quasiclassical trajectory studies of the H2+OH-> H+H2O and some isotopic variants.* D. Troya, M. J. Lakin, G. C. Schatz and M. Gonzalez J. Chem. Phys. 115, 1828-1842 (2001). *6.- A quasiclassical trajectory study of reactivity and product energy disposal in H+H2O, H+D2O and H+HOD.* D. Troya, M. Gonzalez, and G. C. Schatz. J. Chem. Phys. 114, 8397-8413 (2001). *5.- A quasiclassical trajectory study of the Cl+HCN->HCl+CN reaction dynamics. The microscopic reaction mechanism of the H(Cl)+HCN->H2(HCl)+CN reactions.* D. Troya, M. Gonzalez, G. Wu, and G. C. Schatz. J. Phys. Chem. A 105, 2285-2297 (2000). *4.- A quasiclassical trajectory study of the H+HCN->H2+CN reaction dynamics.* D. Troya, I. Banos, M. Gonzalez, G. Wu, and G. C. Schatz. J. Chem. Phys. 113, 6253-6263 (2000). *3.- A QCT study of the F+CH4->HF+CH3 reaction dynamics under thermal conditions.* D. Troya, M. Gonzalez, J. Millan and R. Sayos. Lecture Notes in Chemistry, ed. A. Lagana ( Springer-Verlag , Berlin , 2000) p. 303-307. *2.- The Dynamics of the O(1D)+N2O->NO+NO reaction revisited. A QCT study on model potential energy surfaces.* M. Gonzalez, D. Troya, M. P. Puyuelo, P. A. Enriquez, and R. Sayos. Chem. Phys. Lett. 300, 603-612 (1999). 1.- M. Gonzalez, R. Sayos, P. A. Enriquez, D. Troya, and M. P. Puyuelo, Faraday Discussions 108, 449 (1998).