### scholarly work

J. Doll, "A Modern Perspective on Transition State Theory," in Encyclopedia of Materials Modeling. Volume One, Fundamental Models and Methods, S. Yip and H. Metiu, eds, (MIT Press, Cambridge, 2005).

Pablo Nigra, David L. Freeman, and J. D. Doll, "Combining Smart Darting with Parallel Tempering using Eckart Space: Application to Lennard–Jones Clusters," J. Chem. Phys. 122 114113 (2005).

Dubravko Sabo, David L. Freeman and J. D. Doll, "Pressure Dependent Study of the Solid-solid Phase Change in LJ38," J. Chem. Phys. 122 094716 (2005).

Cristian V. Diaconu, Art E. Cho, J. D. Doll, and David L. Freeman, "Broken Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride," J. Chem Phys. 121 10026 (2004).

Pablo Nigra, D. L. Freeman, Dubravko Sabo, J. D. Doll, "On the Encapsulation of Nickel Clusters by Molecular Nitrogen," J. Chem. Phys. 121 475 (2004).

Dubravko Sabo, Cristian Predescu, J. D. Doll and D. L. Freeman, "Phase Changes in Selected Lennard-Jones X13-nYn Clusters," J. Chem. Phys. 121 856 (2004).

Dubravko Sabo, D. L. Freeman and J. D. Doll, "Taming the Rugged Landscape: Production, Reordering and Stabilization of Selected Cluster Inherent Structures in the AnB13-n System," J. Chem. Phys. 121 847 (2004).

Cristian Predescu and J. D. Doll, "Random Series and Discrete Path Integral methods: The Levy-Ciesielski Implementation," Phys. Rev. E, 67, 026124 (2003).

Dubravko Sabo, D. L. Freeman, and J. D. Doll, "Taming the Rugged Landscape: Techniques for the Production, Reordering and Stabilization of Selected Cluster Inherent Structures,", J. Chem. Phys. 118, 7321 (2003).

C. Predescu, D. Sabo, and J. D. Doll, "Numerical Implementation of Some Reweighted Path Integral Methods," J. Chem. Phys. 119 4641 (2003).

Cristian Predescu, Dubravko Sabo, David L. Freeman, and J. D. Doll, "Energy Estimators for Random Series Path Integral Methods," J. Chem. Phys. 119, 10475 (2003).

Cristian Predescu, Dubravko Sabo, David L. Freeman and J. D. Doll, "Heat Capacity Estimators for Random Series Path-integral Methods by Finite-difference Schemes," J. Chem. Phys. 119 12119 (2003).

G. Guralnik, J. D. Doll, R. Easther, P. Emirdag, D. D. Ferrante, S. Hahn, D. Petrov, and D. Sabo, "Alternative numerical techniques," Nucl. Phys. B. Proc. Sup. 119 950 (2003).

Cristian Predescu, Dubravko Sabo, David L. Freeman and J. D. Doll, "Heat Capacity Estimators for Random Series Path-integral Methods by Finite-difference Schemes," J. Chem. Phys. 119 12119 (2003).

D. D. Ferrante, J. Doll, G. Guralnik, and D. Sabo, "Mollified Monte Carlo," Nucl. Phys. B. Proc. Sup. 119 965 (2003).

Cristian Predescu, J. D. Doll, "Short Review of Recent Developments for Path-Integral Techniques," "Monte Carlo Methods for Real Time Integration," in The Monte Carlo Method in the Physical Sciences, J. Gubernatis, ed., (American Institute of Physics Conference Proceedings, volume 690, Melville, NY (2003)), 269-280.

Dubravko Sabo, J.D.Doll and David L. Freeman, "Monte Carlo Methods for Real Time Integration," in The Monte Carlo Method in the Physical Sciences, J. Gubernatis, ed., (American Institute of Physics Conference Proceedings, volume 690, Melville, NY (2003)), 396-397.

D. Sabo, D. L. Freeman and J. D. Doll, "Stationary Tempering and the Complex Quadrature Problem," J. Chem. Phys. 116, 3509 (2002).

Art E. Cho, J. D. Doll, and D. L. Freeman, "Wavelet Formulation of Path Integral Monte Carlo," J. Chem. Phys. 117, 5971 (2002).

Markus Meuwly and J. D. Doll, "Dynamical Studies of Mixed Rare Gas Clusters: Collision Induced Absorption in (Ne)n (Ar)m ( n + m ? 30 ), ", Phys. Rev. A66, 023202 (2002).

Cristian Predescu and J. D. Doll, " Optimal Series Representations for Numerical Path Integral Simulations, " J. Chem. Phys. 117, 7448 (2002).

J. P. Neirotti, D. L. Freeman, and J. D. Doll, "A Heat Capacity Estimator for Fourier Path Integral Simulation ," J. Chem. Phys. 112, 3990 (2000).

J. P. Neirotti, F. Calvo, David L. Freeman, and J. D. Doll, "Phase Changes in 38 Atom Lennard-Jones Clusters: I: A Parallel Tempering Study in the Canonical Ensemble," J. Chem. Phys. 112, 10340 (2000).

F. Calvo, J. P. Neirotti, David L. Freeman, and J. D. Doll, "Phase Changes in 38 Atom Lennard-Jones Clusters: II: A Parallel Tempering Study of Equilibrium and Dynamic Properties in the Molecular Dynamics and Microcanonical Ensembles, " J. Chem. Phys. 112, 10350 (2000).

Dubravko Sabo, David L. Freeman, and J. D. Doll, "Self-Adaptive Quadrature and Numerical Path Integration, " J. Chem. Phys. 113, 2522 (2000).

Chin Sung Bae, David L. Freeman, J. D. Doll, G. Kresse, and J. Hafner, "Energetics of Hydrogen Chemisorbed on Cu(110): A First Principles Computational Study," J. Chem. Phys. 113, 6926 (2000).

J. P. Neirotti, D. L. Freeman, and J. D. Doll, " The Approach to Ergodicity in Monte Carlo Simulations," Phys. Rev. E 62, 7445 (2000).