Stuart M. Rothstein: Publications
 

COMPLETE PUBLICATION LIST 

1. S.M. Rothstein and S.M. Blinder, "The Integral Hellmann- Feynman Theorem Applied to Hydrogen Peroxide", Theor. Chim. Acta (Berlin) 8, 427-430 (1967).

 2. S.M. Rothstein and S.M. Blinder, "Energy Expectation Values and the Integral Hellmann-Feynman Theorem; H2+ Molecular Ion", J. Chem. Phys. 49, 1284-1287 (1968).

 3. S.M. Rothstein, J.E. Welsch and H.J. Silverstone, "Method of Local Configuration Interaction Applied to Electronic Systems. Hydrogen Atom and Hydrogen Molecular Ion", J. Chem. Phys. 51, 2932-2936 (1969).

 4. S.M. Rothstein, "Padé-type Variational Wave Function for H2+", J. Chem. Phys. 54, 817-819 (1971).

 5. C.T. Llaguno, S.K. Gupta and S.M. Rothstein, "Molecular Orbital Studies on Small Molecules Using H2+-type Elliptical Orbitals. Application to H2+, H2, He22+ and H3+", Intern. J. Quantum Chem. 7, 819-834 (1973).

 6. J.M. Miller, A. Potts, M.F. Richardson and S.M. Rothstein, "An Example of Effective Streaming of Freshman Chemistry Students", Canadian Chem. Ed. 10, 5-6 (1974).

 7. J.M. Miller, A. Potts, M.F. Richardson and S.M. Rothstein, "Some Experiences with Project ACAC as an Optional Alternative to the Freshman Laboratory", Canadian Chem. Ed. 10, 6 (1974).

 8. B.E. Ley, A. Thorpe and S.M. Rothstein, "Error Analysis of Variational Lower Bound Wave Functions from Temple's Formula for H2+", Intern. J. Quantum Chem. 8, 971-980 (1974).

 9. S.M. Rothstein, "Computation in an Investigative Laboratory Program", J. Chem. Ed. 52, 40 (1975).

10. B.E. Ley, A.E. Foti and S.M. Rothstein, "Semiempirical Calculations of One Bond 15N-H Coupling Constants and Inversion Barriers at Nitrogen", J. Amer. Chem. Soc. 97, 2030-2034 (1975).

11. S.M. Rothstein, "Suggested Method for Multiple Comparisons of Treatment Means", J. Amer. Chem. Soc. 97, 5029-5031 (1975).

12. G.F. Thomas, F. Javor and S.M. Rothstein, "New Formula to Estimate the Ground State Energy, E0", J. Chem. Phys. 64, 1574-1579 (1976).

13. F. Javor, G.F. Thomas and S.M. Rothstein, "Reduced Local Energy as a Criterion for the Accuracy of Approximate H2 Wave Functions", Intern. J. Quantum Chem. 11, 59-71 (1977).

14. W.-K. Li and S.M. Rothstein, "MINDO/3 Study of Substituted Methylenes CCl2, HCCl and MeCCl", Chem. Phys. Lettr. 57, 211-213 (1978).

15. G. Brual, Jr. and S.M. Rothstein, "Rare Gas Interactions Using an Improved Statistical Method", J. Chem. Phys. 69, 1177-1183 (1978). 

16. S.M. Rothstein, M.F. Richardson and W.D. Bell, "A Statistical Test for Atom Assignment Problems in Crystallography", Acta Crystogr. A34, 969-974 (1978).

17. M.F. Richardson, S.M. Rothstein and W.-K. Li, "Significance Testing of Lanthanide Shift Reagent Data", J. Magnetic Resonance 36, 69-79 (1979).

18. S.M. Rothstein, "Review of 'Introduction to the Electron Theory of Small Molecules', by A.C. Hurley", J. Amer. Chem. Soc. 101, 780 (1979).

19. G. Brual, Jr. and S.M. Rothstein, "Hydrogen Atom-Rare Gas Interaction Potentials from an Electron Gas Model", Chem. Phys. Lettr. 61, 167-170 (1979).

20. S. M. Rothstein, "Review of 'Statistical Treatment of Experimental Data', by J.R. Green and D. Margerison", J. Amer. Chem. Soc. 101, 2257 (1979).

21. S. M. Rothstein, "Review of 'Electron Correlation in Small Molecules', by A.C. Hurley", J. Amer. Chem. Soc. 101, 5868 (1979).

22. F.W. King and S.M. Rothstein, "Correlation Coefficients and Electron Correlation", Phys. Rev. A21, 1376-1377 (1980).

23. F.W. King and S.M. Rothstein, "Local Scaled Schrödinger Relations and the Virial Theorem", Phys. Rev. A21, 1378-1380 (1980).

24. S.M. Rothstein, W.D. Bell, and M.F. Richardson, "Significance Testing of Lanthanide Shift Reagent Data. II",  J. Magnetic Resonance 41, 310-312 (1980).

25. D.M. Thompson, M.F. Richardson and S.M. Rothstein, "JKNIFE-Statistical Comparison of Two Theoretical Models", Quantum Chemistry Program Exchange (QCPE), Algorithm #392 (1980).

26. S.M. Rothstein, J.A. Patrick and H. Miller, "Nonparametric Tests of Homogeneity of Variance with Paired Replicate Data", Psychometrika  46, 35-40 (1981).

27. D.M. Thompson, M.F. Richardson and S.M. Rothstein, "Significance Testing of a Decrease in the R-Factor. The Jackknife and Hamilton's R-ratio Test Applied to a Case of a False Minimum in Crystallography", Acta Crystr. A37, 227-228 (1981).

28. H.L. Gordon, S.M. Rothstein and B.C. Sanctuary, "Model Discrimination for Rotational Energy Transfer in the Ar-N2 System", Chem. Phys. Lettr. 80, 101-105 (1981).

29. W.D. Bell, W.-K. Li and S.M. Rothstein, "An Empirical Study of Nonparametric Tests of Homogeneity of Variance with Paired Replicate Data", J. Stat. Comput. and Simulat. 15, 9-15 (1982).

30. S.M. Rothstein, "Alternatives of R-tests" in Crystallographic Statistics, by S. Ramaseshan, M.F. Richardson and A.J.C. Wilson (eds), Indian Academy of Sciences, pp 187-194 (1982).

31. H.L. Gordon, S.M. Rothstein and T.R. Proctor, "Efficient Variance Reduction Transformations for the Simulation of a Ratio of Two Means: Application to Quantum Monte Carlo Simulations", J. Computational Phys. 47, 375-386 (1982).

32. L.M. Karrer, H.L. Gordon, S.M. Rothstein, J.M. Miller and T.R.B. Jones, "Bayesian Statistical Methods for Use in Mass Spectral Assignment", Analytical Chem. 55, 1723-1729 (1983).

33. S.M. Rothstein,"Review of 'Local Density Approximations in Quantum Chemistry and Solid State Physics', by J.P. Dahl and J. Avery (Eds)", Canadian Chemical News, p31 ,May Issue (1985).

34. J. Vrbik and S.M. Rothstein, "Quadratic Accuracy Diffusion Monte Carlo", J. Computational Phys 63, 130-139 (1986).

35. S.M. Rothstein,"Review of 'Vectorization of Computer Programs with Applications to Computational Fluid Dynamics', Notes on Numerical Fluid Mechanics, Vol 8, by W. Gentzsch", Can. J. Spectroscopy 30, 25A (1985).

36. S.M. Rothstein and J. Vrbik, "Statistical Error of Diffusion Monte Carlo", J. Computational Phys. 75, 127-142 (1988).

37. J. Vrbik and S.M.Rothstein, "Optimal Spacing and Weights in Diffusion Monte Carlo", Intern. J. Quantum Chem. 29, 461-468 (1986).

38. S.M. Rothstein and J. Vrbik, "Time Step Error in Diffusion Monte Carlo Simulations: An Empirical Study", J. Computat. Chem 8, 412-419 (1987).

39. J.W. Chardine and S.M.Rothstein, "A Comparison of Three Statistics Packages  for the Macintosh: Statfast, Number Cruncher, and Statview", Can. J. Spectroscopy 31, 19A (1986).

40. S.M. Rothstein and J. Vrbik, "A Green's Function Used in Diffusion Monte Carlo", J. Chem. Phys. 87, 1902-03 (1987).

41. J. Vrbik, M.F. DePasquale, and S.M. Rothstein, "Estimating the Relativistic Energy by Diffusion Quantum Monte Carlo", J. Chem. Phys. 88, 3784-3787 (1988).

42. M.F. DePasquale, S.M. Rothstein, and J. Vrbik, "Reliable Diffusion Quantum Monte Carlo", J. Chem. Phys. 89, 3629-3637  (1988).

43. A.L.L. East, S.M. Rothstein, and J. Vrbik, "Sampling the Exact Electron Distribution by Quantum Monte Carlo", J. Chem. Phys. 89, 4880-4884 (1988).

44. J. Vrbik, D.A. Legare, and S.M. Rothstein, "Infinitesimal Differential Diffusion Quantum Monte Carlo, Diatomic Physical Properties, J. Chem. Phys. 92, 1221-1227 (1990).

45 A.L.L. East, S.M. Rothstein, and J. Vrbik, "Reply to "Comment on: 'Sampling the Exact Electron Distribution by Quantum Monte Carlo' ", J. Chem. Phys. 92, 2120 (1990).

46. H. Bueckert, S.M. Rothstein, and J. Vrbik, "Optimization of Quantum Monte Carlo Wavefunctions using Analytical Derivatives", Canad. J. Chem. 70, 366-371 (1992).

47. J. Vrbik and S.M. Rothstein, "Infinitesimal Differential Diffusion Quantum Monte Carlo Study of Diatomic Vibrational Frequencies", J. Chem. Phys. 96, 2071-2076 (1992).

48.  H. Bueckert, S.M. Rothstein, and J. Vrbik, "Relativistic Variational Monte Carlo", Chem. Phys. Lettr. 190, 413-416 (1992).

49. P. Belohorec, S.M. Rothstein, and J. Vrbik, "Infinitesimal Differential Diffusion Quantum Monte Carlo Study of CuH Spectroscopic Constants", J. Chem. Phys. 98, 6401-6405 (1993).

50. S.M. Rothstein, "Valence Hamiltonian for Quantum Monte Carlo:  Dissociation Energy of  CuH", Intern. J. Quantum Chem. 60, 803- 808 (1996); Erratum: 61, 153 (1997).

51. S.M. Rothstein, "All-electron Monte Carlo Calculations on Heavy Atom Systems" in Recent  Advances in Quantum Monte Carlo Methods, Advances in Computational Physics, Vol. 2, W.A. Lester, Jr. (Ed.), World (Singapore) 181-187 (1997).

52. S.M. Rothstein, "Review of 'Reviews in Computational Chemistry, Vol 8.'", by K.B. Lipkowitz and D. B. Boyd (Eds.), VHC Publishers (1996) in Canadian Chemical News 49, 35 (1997).

53. P. Langfelder, S.M. Rothstein, and J. Vrbik, "Diffusion Quantum Monte Carlo Calculation of Non-differential Properties for Atomic Ground States", J. Chem. Phys.107, 8525-8535 (1997).

54. V. N. Staroverov, P. Langfelder, and S.M. Rothstein, "Monte Carlo Sudy of Core-valence Separation Schemes", J. Chem. Phys. 108, 2873-2885 (1998).

48. M. Snajdr and S.M. Rothstein, "Comment on Monte Carlo Optimisation of Correlated Wave Functions for Normal Two-electron Systems", Phys. Lettr. A. 251, 346-34(1999).

56. M. Snajdr, J. Dwyer, and S.M. Rothstein, “Histogram Filtering as a Tool in Global Optimization of Many-body Wave Functions”, J. Chem. Phys. 111, 9971-9981 (1999).

57. H.L. Cuthbert and S.M. Rothstein, Quantum Chemistry Without Wave Functions: Diffusion Monte Carlo Applied to H and H2+, J. Chem. Educ.76, 1378-1379 (1999).

58. M. Snajdr and S.M. Rothstein, “How Accurate Are Physical Properties Estimated From Variance-Optimized Wave Functions? Accurate Physical Properties For H2, He, and LiH”, J. Chem. Phys 112, 4935-4941 (2000).

59. M. Hornik, M. Snajdr, and S.M. Rothstein, “Estimating The Overlap Of An Approximate With The Exact Wave Function By Quantum Monte Carlo Methods, J. Chem. Phys. 113, 2496-3498 (2000).

60. M. Hornik and S.M. Rothstein, “Quantum Monte Carlo Study of the Static Electrical Properties of H and He", in Recent  Advances in Quantum Monte Carlo Methods, Part 2. S.M. Rothstein, S. Tanaka, and W.A Lester, Jr. (Ed.), (World Scientific; Singapore) 0000-0000 (2001).

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