Jimmie D. Doll Jesse H. and Louisa D. Sharp Metcalf Professor Emeritus of Chemistry, Professor of Chemistry (Research)

NSF Predoctoral Fellow, Harvard (1967-1971)
NSF Postdoctoral Fellow, U.C. Berkeley, (1971-1972)
Department of Chemistry, University of Illinois, Urbana, IL
Visiting Assistant Professor (1972-1973)
State University of New York, Stony Brook,
Department of Chemistry
Assistant Professor (1973-1975)
Associate Professor (1975-1978)
Los Alamos National Laboratory
Guest Scientist (1/1977-4/1977)
Staff Member (1979-1981)
Laboratory Fellow (1981-1989)
Brown University, Department of Chemistry
Professor of Chemistry (1989-1995)
Jesse H. and Louisa D. Sharpe Metcalf Professor of Chemistry (1995-)

Brown Affiliations

Research Areas

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).

research overview

The study of complex, many-body chemical phenomena has entered a new and exciting phase. Novel theoretical approaches are emerging that make it possible to examine systems of chemically significant complexity without invoking untestable approximations. Our investigations involve both the formal development and numerical application of these methods.

research statement

Systems of principal concern in our research involve interfacial and cluster phenomena. Metal/hydrogen materials are of special interest in our research owing to their phenomenological richness and experimental accessibility. Furthermore, such systems serve as a valuable prototype for the development of the tools necessary for the study of intrinsically quantum mechanical many-body dynamical processes. Current studies utilize both empirical and ab initio theoretical models of the microscopic forces in conjunction with equilibrium and dynamical path integral methods to examine the structural, spectroscopic, and transport properties of such systems. Another area of special interest involves a series of investigations of what might be termed theoretical "landscaping". In chemical or biological problems, a common task is to determine the minimum energy configuration of a complex molecular potential energy surface or "landscape". Such minimization tasks are of general significance in science, and, not surprisingly, have spawned an enormous amount of research within the applied mathematics communities. Although still an active area, these efforts provide us with a broad understanding of the relationship between the general features of the potential energy landscape and the complexity of the associated minimization problem. We seek to reverse the logic of the minimization problem. That is, instead of searching for the minimum energy structures of specified energy landscapes, we strive instead to reshape those landscapes and thereby to exercise control over selected physical systems. In particular, we seek to stabilize and/or kinetically trap conformers that are otherwise either un- or metastable. The chemical, magnetic, and electronic properties of small clusters are often sensitive to their physical structure. Consequently, if we can demonstrate their selective preparation, such metastable species could, in principle, provide the starting point for the assembly of a wide range of novel materials.

funded research

U.S. Department of Energy: "Theoretical Studies of Hydrogen Storage Alloys"; $185,784; 9/15/03 - 9/14/06
National Science Foundation, Division of Chemistry (NSF-CHE): "Quantum Studies of Hydrogen Clathrate Hydrates,"; $509,234; 3/01/06 - 2/28/09.