Douglas J. Doren

Publications

1. "Accurate Semiclassical Electronic Structure from Dimensional Singularities," D.J. Doren and D.R. Herschbach, Chem. Phys. Lett. 118, 115 (1985).

2. "Spatial Dimension as an Expansion Parameter in Quantum Mechanics," D.J. Doren and D.R. Herschbach, Phys. Rev. A34, 2654 (1986).

3. "Convergence Properties and Resummation of the 1/D Expansion," D.J. Doren and D.R. Herschbach, Phys. Rev. A34, 2665 (1986).

4. "Interdimensional Degeneracies, Near Degeneracies and their Applications," D.J. Doren and D.R. Herschbach, J. Chem. Phys. 85, 4557 (1986).

5. "Two-Electron Atoms Near the One-Dimensional Limit," D.J. Doren and D.R. Herschbach, J. Chem. Phys. 87, 433 (1987).

6. "Precursor Mediated Adsorption and Desorption: A Theoretical Analysis," D.J. Doren and J.C. Tully, Langmuir 4, 256 (1988).

7. "Electronic Structure from Semiclassical Dimensional Expansions: Symmetry Breaking and Bound States of the Hydride Ion," D.J. Doren and D.R. Herschbach, J. Phys. Chem. 92, 1816 (1988).

8. "Microscopic CO Diffusion on a Pt(111) Surface by Time-Resolved Infrared Spectroscopy," J.E. Reutt-Robey, D.J. Doren, Y.J. Chabal and S.B. Christman, Phys. Rev. Lett. 61, 2778 (1988).

9. "CO Diffusion on Pt(111) by Time-Resolved Surface Infrared Spectroscopy," J.E. Reutt-Robey, Y.J. Chabal, D.J. Doren and S.B. Christman, J. Vac. Sci. Tech. A7, 2227 (1989).

10. "CO Diffusion on Pt(111) with Time-Resolved Infrared - Pulsed Molecular Beam Methods: Critical Tests and Analysis," J.E. Reutt-Robey, Y.J. Chabal, D.J. Doren and S.B. Christman, J. Chem. Phys. 93, 9113 (1990).

11. "Dynamics of Precursor-Mediated Chemisorption," D.J. Doren and J.C. Tully, J. Chem. Phys. 94, 8428 (1991).

12. "Dynamics of Molecular Surface Diffusion: Origins and Consequences of Long Jumps," K.D. Dobbs and D.J. Doren, J. Chem. Phys. 97, 3722 (1992).

13. "Quantum Effects in Elementary Surface Reactions: CO Diffusion on Ni(111)," A. Calhoun and D. Doren, J. Phys. Chem. 97, 2251 (1993).

14. "Mechanistic Insight into Gas Phase Reactions of H^• + Si2H6 and Hydrogen Atom Etching of Silicon Surfaces," K.D. Dobbs and D.J. Doren, J. Am. Chem. Soc. 115, 3731 (1993).

15. "Dynamics of Molecular Surface Diffusion: Energy Transfer between Adsorbate Modes," S. Pai and D.J. Doren, Surf. Sci. 291, 185 (1993).

16. “Dynamics of Molecular Surface Diffusion: Energy Distributions and Rotation-Translation Coupling,” Kerwin D. Dobbs and Douglas J. Doren, J. Chem. Phys. 99, 10041 (1993).

17. “Kinetics of Step-Site Filling for CO/Ni(9,1,1): A pulsed Molecular Beam – Surface Infrared Study,” K.S. Sinniah, J.E. Reutt-Robey, A. Robinson Brown and D.J. Doren, J. Chem. Phys. 101, 764 (1994).

18. “Substituent Effects on Silicon Hydrides: Implications for Cluster Models of Surface Reaction Sites,” S. Pai and D.J. Doren, J. Phys. Chem. 98, 4422 (1994).

19. “First principles calculation of prepairing mechanism for H2 desorption from Si(100)-2x1,” S. Pai and D. Doren, J. Chem. Phys. 103, 1232 (1995).

20. “Neural network models of potential energy surfaces,” T.B. Blank, S.D. Brown, A.W. Calhoun and D.J. Doren, J. Chem. Phys. 103, 4129 (1995).

21. “Structural distortion of the TpCo-L Fragment (Tp = tris(pyrazolyl)borate). Analysis by X-ray diffraction and density functional theory,” J.L. Detrich, R.O. Konecny, W.M. Vetter, D.J. Doren, A.L. Rheingold and K.H. Theopold, J. Am. Chem. Soc. 118, 1703 (1996).

22. “Kinetics and Dynamics of Hydrogen Adsorption and Desorption on Silicon Surfaces,” D.J. Doren, Adv. Chem. Phys. 95, 1 (1996).

23. “Cyclohexenone Construction by Intramolecular Alkylidene C–H Insertion: Synthesis of (+)-Cassiol,” D.F. Taber, R.P. Meagley and D.J. Doren, J. Org. Chem. 61, 5723 (1996).

24. “Ammonia adsorption on MgO(100): A density functional theory study,” Y. Nakajima and D.J. Doren, J. Chem. Phys. 105, 7753 (1996).

25. “Adsorption of water on Si(100)–(2x1): A study with density functional theory,” R. Konecny and D.J. Doren, J. Chem. Phys. 106, 2426 (1997).

26. “Theory of Reactive Adsorption on Si(100),” D.J. Doren, A. Robinson Brown and R. Konecny, Mater. Res. Soc. Symp. Proc. 448, 45 (1997) (Control of Semiconductor Surfaces and Interfaces, S.M. Prokes, O.J. Glembocki, S.K. Brierly, J.M. Gibson and J.M. Woodall, Eds.; Materials Research Society, Pittsburgh, 1997).

27. “HOCl Adsorption on Ice Surfaces,” A. Robinson Brown and D.J. Doren, J. Phys. Chem. 101, 6308 (1997).

28. “Theoretical prediction of a facile Diels-Alder reaction on the Si(100)-2x1 surface,” R. Konecny and D.J. Doren, J. Am. Chem. Soc. 119, 11098 (1997).

29. “Adsorption of BH₃ on Si(100)-(2x1),” R. Konecny and D.J. Doren, J. Phys. Chem. 101, 10983 (1997).

30. “Dioxygen Activation with Sterically Hindered Tris(pyrazolyl)borate Cobalt Complexes,” K. H. Theopold, O. M. Reinaud, D. Doren, R. Konecny, in 3rd World Congress on Oxidation Catalysis, Grasselli, R. K.; Oyama, S. T.; Gaffney, A. M.; Lyons, J. E., Eds; Elsevier: Amsterdam (1997) p. 1081.

31. “Density Functional Theory Calculations for Simple Oxametallacycles: Trends Across the Periodic Table,” M. Mavrikakis, D.J. Doren and M.A. Barteau, J. Phys. Chem. 102, 394 (1998).

32. “Energetics of silicon hydrides on the Si(100)-(2´1) surface,” A. Robinson Brown and D.J. Doren, J. Chem. Phys. 109, 2442 (1998).

33. “Cycloaddition reactions of unsaturated hydrocarbons on the Si(100)- (2´1) surface: Theoretical predictions,” R. Konecny and D.J. Doren, Surf. Sci. 417, 169 (1998).

34. “Free energies of solvation with quantum mechanical interaction energies from classical mechanical simulations,” R.H. Wood, E.M. Yezdimer, S. Sakane, J.A. Barriocanal and D.J. Doren, J. Chem. Phys. 110, 1329 (1999).

35. “Dissociative adsorption of silane on the Si(100)- (2´1) surface,” A. Robinson Brown and D.J. Doren, J. Chem. Phys. 110, 2643 (1999).

36. “Insights into Homogeneous Catalysis from First-Principles Theory: Density Functional Studies of Inorganic Cobalt Complexes,” D.J. Doren, R. Konecny and K. H. Theopold, Catalysis Today, 50, 669 (1999).

37. “On the Role of Small Amines in Zeolite Synthesis,” L. Deane Rollman, J.L. Schlenker, Stephen L. Lawton, Carrie L. Kennedy, Gordon J. Kennedy and Douglas J. Doren, J. Phys. Chem. B 103, 7175 (1999).

38. “High Level Calculations of Water Properties Using First-Principles with Classical Simulations,” Shinichi Sakane, Wenbin Liu, Eric M. Yezdimer, Jose A. Barriocanal, Douglas J. Doren and Robert H. Wood, in “Steam, Water, and Hydrothermal Systems: Physics and Chemistry Meeting the Needs of Industry,” P.R. Tremaine, P.G. Hill, D.E. Irish and P.V. Balakrishnan, Eds.; NRC Press, Ottawa (2000) p. 534.

39. “1,3-Dipolar cycloadditions on Si(100)-2´1: Theoretical studies of novel attachment chemistry for organic monolayers,” J. A. Barriocanal and D. J. Doren, J. Vac. Sci. Tech. A 18, 1959 (2000).

40. “On the Role of Small Amines in Zeolite Synthesis. Part II,” L. Deane Rollman, John L. Schlenker, Carrie L. Kennedy, Gordon J. Kennedy and Douglas J. Doren, J. Phys. Chem. B 104, 721 (2000).

41. “Exploring the Ab initio/Classical Free Energy Perturbation Method: The Hydration Free Energy of Water,” Shinichi Sakane, Eric M. Yezdimer, Wenbin Liu, Jose A. Barriocanal, Douglas J. Doren and Robert H. Wood, J. Chem. Phys. 113, 2583 (2000).

42. “Comment on “An ab initio cluster study of the structure of the Si(001) surface” [J. Chem. Phys. 112, 2994 (2000)], J.S. Hess and D.J. Doren, J. Chem. Phys. 113, 9353 (2000).

43. “Functionalization of Diamond(100) by Cycloaddition of Butadiene: First-Principles Theory,” D.R. Fitzgerald and D.J. Doren, J. Am. Chem. Soc. 122, 12334 (2000).

44. “Reactions of Nitromethane on Si(100): First-Principles Predictions,” José A. Barriocanal and D. J. Doren, J. Phys. Chem. B 104, 12269 (2000).

45. “Prediction of the Gibbs energies and an improved equation of state for water at extreme conditions from ab initio energies with classical simulations,” Shinichi Sakane, Wenbin Liu, Douglas J. Doren, Everett L. Shock and Robert H. Wood, Geochimica et Cosmochimica Acta 65, 4067 (2001).

46. “Cycloaddition of carbonyl compounds on Si(100): New mechanisms and approaches to selectivity for surface cycloaddition reactions,” J. A. Barriocanal and D. J. Doren, J. Am. Chem. Soc. 123, 7340-7346 (2001).

47. “The Hydration Free Energy of Aqueous Na⁺ and Cl^– Predicted by ab initio/Classical Free Energy Perturbation at High Temperatures: 973 K with 0.535 g/cm³ and 573 K with 0.725 g/cm³,” Wenbin Liu, Shinichi Sakane, Robert H. Wood and Douglas J. Doren, J. Phys. Chem. A 106 1409 (2002).

48. “Spin surface crossing in chromium mediated olefin epoxidation with O₂,” James S. Hess, Somying Leelasubcharoen, Arnold L. Rheingold, Douglas J. Doren, Klaus H. Theopold, J. Am. Chem. Soc., 124, 2454 (2002).

49. “Rapid Calculation of Solution Structures of Models with Ab Initio Interaction Potentials,” Robert H. Wood, Wenbin Liu, and Douglas J. Doren, J. Phys. Chem. A 106, 6689 (2002).

50. “Kinetically-Favored Adsorbate Ordering: Hydrogen and Iodine on the Si(100)-2x1 Surface,” Kirill M. Bulanin, Ankit G. Shah, Danesha R. Fitzgerald, Douglas J. Doren and Andrew V. Teplyakov, J. Phys. Chem. B 106, 7286 (2002).

51. “Surface electronic excited states on Si(100): Structure, energetics, lifetime and role in chemical reactions,” J. S. Hess and D.J. Doren, J. Phys. Chem. B 106, 8206 (2002).

52. “Hydration Free Energy and Potential of Mean Force for a Model of the Sodum Chloride Ion-Pair in Supercritical Water with ab initio Solute-Solvent Interactions,” Wenbin Liu, Robert H. Wood and Douglas J. Doren, J. Chem. Phys. 118, 2837 (2003).

53. “Dissociative Adsorption of Water on Ge(100)–(2x1): First-Principles Theory,” Andrew Föraker and Douglas.J. Doren, J. Phys. Chem. (in press).

54. “Density and Temperature Dependences of Hydration Free Energy of Na⁺ and Cl^- at Supercritical Conditions Predicted by ab Initio/Classical Free Energy Perturbation, ”Wenbin Liu, Robert H. Wood, and Douglas J. Doren, J. Phys. Chem. A (in press).

55. “Are both symmetric and buckled dimers on Si(100) minima?: Density functional and multireference perturbation theory calculations,” Yousung Jung, Yihan Shao, Mark S. Gordon, Douglas J. Doren, and Martin Head-Gordon, J Chem. Phys. (in press).

56. “Band Gap Tailoring of Nd³⁺ Doped TiO₂ Nanoparticles,” W. Li, Y. Wang, H. Lin, S. A. Rykov, S. I. Shah, C.P. Huang, D.J. Doren, J.G. Chen and M.A. Barteau, App. Phys. Lett. (submitted).

57. “Selectivity in the Polymerization of Olefins with Cyclopentadienyl Chromium Catalysts: A Density Functional Study,” Curtis W. Hoganson, Douglas J. Doren and Klaus H. Theopold, Macromolecules (submitted).