Research Publications and Review Articles
(reprints available on request)
- R.Q. Topper, K. Chung, C.M. Boelke, D. Louie,
J.S. Kang, R. Hannan, T. Kiang and L.H. Chan,
"Computational structural determination and energy
landscape analysis of the hepatic carcinogen
2-(acetylamino) fluorene,"
Theoretical Chemistry Accounts, the
Proceedings of the 8th Electronic Computational
Chemistry Conference (in press, 2003).
E-PRINT
- R.Q. Topper, D.L. Freeman, D. Bergin and K.R. LaMarche,
"Computational techniques and strategies for Monte Carlo
thermodynamic calculations, with applications to nanoclusters,"
Reviews in Computational Chemistry, invited chapter,
K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH Pub.,
New York (in press, 2003).
- J. Kritzer, A. Deaconescu, J. de la Parra Jr., D.F. Coluccio,
S. Mikhail, K. Demuren and R.Q. Topper,
"Benchmarking potential energy
models against bulk properties for
simulations of bismuth clusters,"
Internet Journal of Chemistry
3, 12 (2000).
E-PRINT
- R.Q. Topper,
"Adaptive path-integral Monte Carlo methods for
accurate computation of molecular thermodynamic properties," in
a special issue on Monte Carlo Methods in Chemical Physics,
Advances in Chemical Physics, invited chapter, 105,
pp. 117-170 (1999).
OUTLINE
- F.M. Torres,
E. Agichtein, L. Grinberg, G. Yu,
and R.Q. Topper,
``A note on the application of the 'Boltzmann simplex'-simulated annealing
algorithm to global optimizations of argon and water clusters,''
Proceedings of the
Third Annual Electronic Computational Chemistry
Conference,
Journal of
Molecular Structure (THEOCHEM)
419, 85 (1997).
- R.Q. Topper,
``Visualizing reactive phase space:
computational aspects of nonstatistical
microscopic reaction dynamics,''
in
Reviews in Computational Chemistry, invited chapter,
K. B. Lipkowitz and D. B. Boyd, Eds., Vol. 10, pp. 101-176 , VCH Pub.,
New York (1997). ABSTRACT
- A. Matro,
D.L. Freeman, and R.Q. Topper,
``Computational study of the structures and thermodynamic
properties of ammonium chloride clusters using a parallel
jump-walking approach,''
Journal of Chemical Physics
104, 8690 (1996).ABSTRACT and POSTSCRIPT DOCUMENT
- R.Q. Topper and D.L. Freeman,
"Monte Carlo studies of the orientational order-disorder
phase transition in solid ammonium chloride,"
Los Alamos Chemical Physics Preprint Database,
#9403002 (1994).
- R.Q. Topper, Q. Zhang,
Y.-P. Liu, and
D.G. Truhlar,
``Quantum steam tables. Free energy calculations for H2O, D2O,
H2S and H2Se by adaptively optimized Monte Carlo Fourier path integrals,''
Journal of Chemical Physics
98, 4991 (1993).
ABSTRACT
- R.Q. Topper,
G.J. Tawa, and D.G. Truhlar,
``Quantum free-energy calculations:
A three-dimensional test case,''
Journal of Chemical Physics
97, 3668 (1992).
ABSTRACT AND ERRATUM
- R.Q. Topper and D.G. Truhlar,
``Quantum free-energy calculations: Optimized Fourier path-integral
Monte Carlo computation of coupled vibrational partition functions,''
Journal of Chemical Physics
97, 3648 (1992).
-
N. De Leon,
M.A. Mehta,
and R.Q. Topper,
``Cylindrical manifolds in
phase space as mediators of chemical reaction dynamics and
kinetics. II. Numerical considerations and applications to models
with two degrees of freedom,''
Journal of Chemical Physics
94, 8329 (1991).
- N. De Leon, M.A. Mehta, and R.Q. Topper,
``Cylindrical manifolds in
phase space as mediators of chemical reaction dynamics and
kinetics. I. Theory,''
Journal of Chemical Physics
94, 8310 (1991).
Book Reviews (reprints available on request)
- R.Q. Topper, "Book review: Reviews in Computational
Chemistry, Vol. 13, K.B. Lipkowitz and D.B. Boyd, Eds.,"
Journal of the American Chemical Society,
invited review, 122(19), p.4845 (2000).
ABSTRACT
- R.Q. Topper, "Book review: Mathematica computer
programs for physical chemistry, by W.H. Cropper,"
Theoretical Chemistry Accounts,
invited review, 101(6), p.439 (1999).
ABSTRACT
- R.Q. Topper, "Book review: Quantum Mechanics Simulation,"
invited review,
Computer
Physics Communications
94, 272 (1996).
ABSTRACT