Publications

Department of Chemistry




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. ed. by W.A. Lester, Jr., S.M. Rothstein, and S.Tanaka (World Scientific, Singapore, 2002) pp 71-94.

61. H.L. Gordon, W.K. Kwan, C. Gong, S. Larrass, and S.M. Rothstein, "Efficient Generation of Low-Energy Folded States of a Model Protein", J. Chem. Phys. 118, 1533-1540 (2003).

62. S.A. Larrass, L.M. Pegram. H.L. Gordon, and S.M. Rothstein, “Efficient Generation of Low-Energy Folded States of a Model Protein: II. Automated Histogram Filtering”, J. Chem. Phys. 119, 13149-13158 (2003).

63. I. Bosa and S.M. Rothstein, “Unbiased expectation values from diffusion Monte Carlo simulations with a fixed number of walkers”, J. Chem. Phys. 121, 4486-4493 (2004).

64. P.W. Pan, R.J. Dickson, H.L. Gordon, S.M. Rothstein, and S. Tanaka, “Functionally-relevant protein motions. Extracting basin-specific collective coordinates from molecular dynamics simulations”, J. Chem. Phys. 122, 034904: 1-10 (2005)

65. P.W. Pan, Heather L. Gordon and S.M. Rothstein, “Local-structural diversity and protein folding: application to all-b off-lattice protein models”, J. Chem. Phys. 124, 024905: 1-13 (2006).

66. H.L. Gordon and S.M. Rothstein, “Protein structure generation and elucidation: applications of automated histogram filtering cluster analysis”, in Modern Methods for Theoretical Physical Chemistry of Biopolymers, ed. by E.B. Starikov, J.P. Lewis, and S. Tanaka (Elsevier, Amsterdam, 2006), pp 325-336.

 

67. W.K. Yuen, T.J. Farrar, and S.M. Rothstein, “No-compromise reptation quantum Monte Carlo”, J. Phys. A: Math. Theor. 40 (2007) F639-F646.

68. I. Kurisaki, K. Fukuzawa, Y. Komeiji, Y. Mochizuki, T. Nakano, J. Imada, A. Chmielewski, S.M. Rothstein, H. Watanabe, and S. Tanaka, “Visualization analysis of inter-fragment interaction energies of CRP-cAMP-DNA complex based on the fragment molecular orbital method”, Biophysical Chem. 130, 1-9 (2007).

69. Y. Li, J. Vrbik, and S.M. Rothstein, “Towards a field-free quantum Monte Carlo approach to polarizabilities of excited states: Application to the n = 2 hydrogen atom”, Chem. Phys. Lettr. 445, 345-349 (2007).

71. H. Ogawa, M. Nakano, H. Watnabe, E.B. Starikov, S.M. Rothstein, and S. Tanaka, “Molecular dynamics simulation study of the structural stabilities of polyglutamine peptides”, Comput Biol Chem 32, 102-110 (2008).

72. B.M.B. VanSchouwen, H.L. Gordon, S.M. Rothstein, Y. Komeiji, K, Fukuzawa, and S. Tanaka, “Water-mediated interactions in the CRP-cAMP-DNA complex: Does water mediate sequence-specific binding at the DNA primary-kink site?” ”, Comput Biol Chem 32, 149-158 (2008)

73. B. Coles, P. Vrbik, R.D. Giacometti, and S.M. Rothstein, “Gamma distribution model to provide a direct assessment of the overall quality of quantum Monte Carlo-generated electron distributions”, J. Phys. Chem. A, 112 2012-2017 (2008).

74. W.K. Yuen, D. D. Oblinski, R.D. Giacometti, and S.M. Rothstein, ³Improving reptation quantum Monte Carlo², Intern. J. Quantum Chem. 109, 3229-3242 (2009).

75. M. Nakano, H. Watanabe, E.B. Starikov, S.M. Rothstein, and S. Tanaka, “Mutation effects on structural stability of polyglutamine peptides by molecular dynamics simulation”, Interdiscip Sci Comput Life Sci 1, 21-29 (2009),

76. D. Oblinsky, B.M.B. VanSchouwen, H.L. Gordon, and S.M. Rothstein, ³Procrustean rotation in principal component analysis: application to molecular dynamics simulations of biomolecules², J. Chem. Phys. 131, 225102 (2009). Selected to appear in the December 15, 2009 issue of Virtual Journal of Biological Physics Research.

77. B.M.B. Van Schouwen, M. Nakano, H. Watanabe, S. Tanaka, H.L. Gordon, S.M. Rothstein ³Molecular mechanics and all-electron fragment molecular orbital calculations on mutated polyglutamine peptides Journal of Molecular Structure: THEOCHEM 944, 12­20 (2010).

78. M. Nakano, H. Watanabe, S.M. Rothstein, and S. Tanaka, ³Characterization of short monomeric polyglutamine peptides by replica exchange molecular dynamics simulation², J. Phys. Chem. B. 114, 7056-7061; 10234 (2010).
 
79. B.M.B. VanSchouwen, D.G. Oblinsky, H.L. Gordon, and S.M. Rothstein,³Structure propensities in mutated polyglutamine peptides², Interdiscip SciComput Life Sci 3, 1-16 (2011).
 

80. W.K. Yuen and S.M. Rothstein, “A survey of reptation quantum Monte Carlo”in Advances in the theory of quantum systems in chemistry and physics, Prog.Theor. Chem. Phys. Vol. B22, P.E.E. Hoggan, E..J..J. Brandas, J. Maruani,P. Piecuch, and G. Delgado-Bario, Eds, pp 327-342 (2012).

Books and monographs

1. Recent Advances in Quantum Monte Carlo Methods, Part II, ed. by W.A. Lester, Jr., S.M. Rothstein, and S.Tanaka (World Scientific, Singapore, 2002)

2. Advances in Quantum Monte Carlo Methods, ed. by J.B. Anderson and S.M. Rothstein; ACS Symposium Series 953 (American Chemical Society, Washington, 2006) x 188 pages ISBN 13: 978-0-8412-7416-7; ISBN 10: 0-8412-7416-9.

 3. Advances in Quantum Monte Carlo Methods, ed. by S. Tanaka, S.M. Rothstein and W.A. Lester, Jr.; ACS Symposium Series 1094 (American Chemical Society, Washington, 2012) ISBN 13: 978-0-8412-2750-7; DOI: 10.1021.bk-2012-1094. 

 

 

POSTAL ADDRESS
Dept. of Chemistry
Brock University
500 Glenridge Ave.
St. Catharines, ON
Canada, L2S 3A1
Tel: (905) 688-5550 x3406

Administrative Assistant:
Marie Harris
mharris@brocku.ca

Webmaster:
Razvan Simionescu
rsimionescu@brocku.ca