Publications from the Department of Chemistry faculty at the University of Rhode Island.

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Submissions from 2012

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Synthesis of a Near-Infrared Emitting Squaraine Dye in an Undergraduate Organic Laboratory, Mindy Levine and Patrick Marks

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Carbon Nanotube Hybrids for Renewable Energy, Igor A. Levitsky

Submissions from 2011

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Metal-Free Intermolecular Oxidative C–N Bond Formation via Tandem C–H and N–H Bond Functionalization, Abhishek A. Kantak, Shathaverdhan Potavathri, Rose A. Barham, Kaitlyn M. Romano, and Brenton DeBoef

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Monitoring nonenzymatic glycation of human immunoglobulin G by methylglyoxal and glyoxal: A spectroscopic study, Praveen K. Pampati, Sreekanth Suravajjala, and Joel A. Dain

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Phenol Nitration Induced by an {Fe(NO)2}10 Dinitrosyl Iron Complex, Nhut Giuc Tran, Harris Kalyvas, Kelsey M. Skodje, Takahiro Hayashi, Pierre Moënne-Loccoz, Jason Shearer, Louis J. Kirschenbaum, and Eunsuk Kim

Submissions from 2010

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Convergence Characteristics of the Cumulant Expansion for Fourier Path Integrals, Sharif D. Kunikeev, David L. Freeman, and J. D. Doll

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Recent Advances in Noble Metal Nanocatalysts for Suzuki and Heck Cross-Coupling Reactions, Radha Narayanan

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Carbon nanotube-Si diode as a detector of mid-infrared illumination, Pang-Leen Ong, William B. Euler, and Igor A. Levitsky

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Organic / IV, III-V Semiconductor Hybrid Solar Cells, Pang-Leen Ong and Igor A. Levitsky

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Regioselective Oxidative Arylation of Indoles Bearing N-Alkyl Protecting Groups: Dual C−H Functionalization via a Concerted Metalation−Deprotonation Mechanism, Shathaverdhan Potavathri, Kyle C. Pereira, Serge Gorelsky, Andrew Pike, Alexis P. LeBris, and Brenton DeBoef

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Proton Disorder and the Dielectric Constant of Type II Clathrate Hydrates, Steven W. Rick and David L. Freeman

Submissions from 2009

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The Thermodynamic and Ground State Properties of the TIP4P Water Octamer, E. Asare, A-R. Musah, E. Curotto, David L. Freeman, and J. D. Doll

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Green Multicomponent Reaction for the Organic Chemistry Laboratory. The Aqueous Passerini Reaction., Matthew M. Hooper and Brenton DeBoef

Submissions from 2008

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A Stereographic Projection Path Integral Study of the Coupling between the Orientation and the Bending Degrees of Freedom of Water, E. Curotto, David L. Freeman, and J. D. Doll

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Oxidant-controlled regioselectivity in the oxidative arylation of N-acetylindoles, Shathaverdhan Potavathri, Ashley S. Dumas, Timothy A. Dwight, Gregory R. Naumiec, Jeffrey M. Hammann, and Brenton DeBoef

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A Constant Entropy Increase Model for the Selection of Parallel Tempering Ensembles, Dubravko Sabo, Markus Meuwly, David L. Freeman, and J. D. Doll

Submissions from 2007

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C−C Bond Formation via Double C−H Functionalization:  Aerobic Oxidative Coupling as a Method for Synthesizing Heterocoupled Biaryls, Timothy A. Dwight, Nicholas R. Rue, Dagmara Charyk, Ryan Josselyn, and Brenton DeBoef

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Rigid Quantum Monte Carlo Simulations of Condensed Molecular Matter: Water Clusters in the n=2 ―˃ 8 Range, Stephen F. Langley; E. Curotto; David L. Freeman; and J. D, Doll

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Fluorescent polymer-porous silicon microcavity devices for explosive detection, Igor A. Levitsky, William B. Euler, N. Tokranova, and A. Rose

Submissions from 2005

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Combining Smart Darting with Parallel Tempering Using Eckart Space: Application to Lennard–Jones Clusters, Pablo Nigra, David L. Freeman, and J. D. Doll

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Pressure Dependent Study of the Solid-Solid Phase Change in 38-Atom Lennard-Jones Cluster, Dubravko Sabo, David L. Freeman, and J. D. Doll

Submissions from 2004

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Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride, Cristian V. Diaconu, Art E. Cho, J. D. Doll, and David L. Freeman

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Electromechanical actuation of composite material from carbon nanotubes and ionomeric polymer, Igor A. Levitsky, P. Kanelos, and William B. Euler

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On the Encapsulation of Nickel Clusters by Molecular Nitrogen, Pablo Nigra, David L. Freeman, Dubravko Sabo, and J. D. Doll

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Taming the Rugged Landscape: Production, Reordering, and Stabilization of Selected Cluster Inherent Structures in the X13-nYn System, Dubravko Sabo, J. D. Doll, and David L. Freeman

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Phase Changes in Selected Lennard-Jones X13-nYn Clusters, Dubravko Sabo, Cristian Predescu, J. D. Doll, and David L. Freeman

Submissions from 2003

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Energy Estimators for Random Series Path-Integral Methods, Cristian Predescu, Dubravko Sabo, J. D. Doll, and David L. Freeman

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Heat Capacity Estimators for Random Series Path-Integral Methods by Finite-Difference Schemes, Cristian Predescu, Dubravko Sabo, J. D. Doll, and David L. Freeman

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Taming the Rugged Landscape: Techniques for the Production, Reordering, and Stabilization of Selected Cluster Inherent Structures, Dubravko Sabo, J. D. Doll, and David L. Freeman

Submissions from 2002

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Wavelet Formulation of Path Integral Monte Carlo, Art E. Cho, J. D. Doll, and David L. Freeman

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Stationary Tempering and the Complex Quadrature Problem, Dubravko Sabo, J. D. Doll, and David L. Freeman

Submissions from 2000

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Energetics of Hydrogen Chemisorbed on Cu(110): A First Principlies Calculations Study, ChinSung Bae, David L. Freeman, J. D. Doll, G. Kresse, and J. Hafner

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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, F. Calvo, J. P. Neirotti, David L. Freeman, and J. D. Doll

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Phase Changes in 38-Atom Lennard-Jones Clusters. I. A Parallel Tempering Study in the Canonical Ensemble, J. P. Neirotti, F. Calvo, David L. Freeman, and J. D. Doll

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A Heat Capacity Estimator for Fourier Path Integral Simulations, J. P. Neirotti, David L. Freeman, and J. D. Doll

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Approach to Ergodicity in Monte Carlo Simulations, J. P. Neirotti, David L. Freeman, and J. D. Doll

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Self-Adaptive Quadrature and Numerical Path Integration, Dubravko Sabo, J. D. Doll, and David L. Freeman

Submissions from 1999

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Asymptotic Convergence Rates of Fourier Path Integral Methods, Maria Eleftheriou, J. D. Doll, E. Curotto, and David L. Freeman

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Dimensional Strategies and the Minimization Problem: Barrier-Avoiding Algorithms, Daniel B. Faken, A. F. Voter, David L. Freeman, and J. D. Doll

Submissions from 1998

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Theoretical Studies of the Effect of Hydrogen–Hydrogen Interactionson the Structural and Dynamical Properties of Metal/Hydrogen Clusters, B. Chen, M. A. Gomez, J. D. Doll, and David L. Freeman

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A j-Walking Algorithm for Microcanonical Simulations: Applications to Lennard-Jones Clusters, E. Curotto, David L. Freeman, and J. D. Doll

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A Semi-Empirical Potential for Simulations of Transition Metal Clusters: Minima and Isomers of Nin (n=2-13) and their Hydrides, E. Curotto, A. Matro, David L. Freeman, and J. D. Doll

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Dynamic Path Integral Methods: A Maximum Entropy Approach Based on the Combined use of Real and Imaginary Time Quantum Monte Carlo Data, Dongsup Kim, Jimmie D. Doll, and David L. Freeman

Submissions from 1996

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Theoretical Studies of the Structure and Dynamics of Metal/Hydrogen Systems: Diffusion and Path Integral Monte Carlo Investigations of Nickel and Palladium Clusters, B. Chen, M. A. Gomez, M. Sehl, J. D. Doll, and David L. Freeman

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Computational Study of the Structures and Thermodynamic Properties of Ammonium Chloride Clusters Using a Parallel Jump-Walking Approach, Alexander Matro, David L. Freeman, and Robert Q. Topper

Submissions from 1994

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Locating Transition States Using Double-Ended Classical Trajectories, A. Matro, David L. Freeman, and Jimmie D. Doll

Submissions from 1993

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A Study of Low Temperature Heat Capacity Anomalies in Bimetallic Alloy Clusters using J-Walking Monte Carlo Methods, Gustavo E. Lopez and David L. Freeman

Submissions from 1992

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Extending J Walking to Quantum Systems: Applications to Atomic Clusters, D. D. Frantz, David L. Freeman, and Jimmie D. Doll

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Gibbs Free-Energy Changes for the Growth of Argon Clusters Absorbed on Graphite, Mary Ann Strozak, Gustavo E. Lopez, and David L. Freeman

Submissions from 1991

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The Quantum Mechanics of Clusters: The Low -Temperature Equilibrium and Dynamical Behavior of Rare-Gas Systems, Steven W. Rick, D. L. Leitner, Jimmie D. Doll, David L. Freeman, and D. D. Frantz

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A Dynamical Definition of Atomic Clusters, J. Xie, J. A. Northby, and David L. Freeman

Submissions from 1990

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Reducing Quasi-Ergodic Behavior in Monte Carlo Simulations by J-Walking: Applications to Atomic Clusters, D. D. Frantz, David L. Freeman, and Jimmie D. Doll

Submissions from 1989

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Locating Stationary Paths in Functional Integrals: An Optimization Method Utilizing the Stationary Phase Monte Carlo Sampling Function, Thomas L. Beck, Jimmie D. Doll, and David L. Freeman

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The Quantum Mechanics of Cluster Melting, Thomas L. Beck, Jimmie D. Doll, and David L. Freeman

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Cumulant Methods and Short Time Propagators, Rob D. Coalson, David L. Freeman, and Jimmie D. Doll

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Theoretical Studies of the Energetics and Structures of Atomic Clusters, J. Xie, J. A. Northby, David L. Freeman, and Jimmie D. Doll

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Monte Carlo Studies of Hydrogen Flouride Clusters: Cluster Size Distributions in Hydrogen Flouride Vapor, Changyin Zhang, David L. Freeman, and Jimmie D. Doll

Submissions from 1988

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Quantum Monte Carlo Dynamics: the Stationary Phase Monte Carlo Path Integral Calculation of Finite Temperature Time Correlation Functions, Jimmie D. Doll, Thomas L. Beck, and David L. Freeman

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A Comparative Analysis of Stationary-Phase Monte Carlo Methods, Jimmie D. Doll and David L. Freeman

Submissions from 1987

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Toward a Monte Carlo Theory of Quantum Dynamics, Jimmie D. Doll, R. D. Coalson, and David L. Freeman

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Design of an automatic titrator, D. Migneault and R. K. Forcé

Submissions from 1986

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Partial Averaging Approach to Fourier Coefficient Path Integration, Rob D. Coalson, David L. Freeman, and Jimmie D. Doll

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Interfacing a Cary 210 spectrophotometer to a Commodore PET 2001 microcomputer, D. Migneault, R. Mattera, and R. K. Forcé

Submissions from 1985

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A Comparison of Energy Estimators Used in Quantum Monte Carlo Calculations, Jimmie D. Doll and David L. Freeman

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Quantum Monte Carlo Study of the Thermodynamic Properties of Argon Clusters: the Homogenous nucleation of Argon in Argon Vapor and "Magic Number" Distributions in Argon Vapor, David L. Freeman and Jimmie D. Doll

Submissions from 1984

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A Monte Carlo Method for Quantum Boltzmann Statistical Mechanics Using Fourier Representations of Path Integrals, David L. Freeman and Jimmie D. Doll

Submissions from 1983

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Langevin Analysis of the Diffusion Model for Surface Chemical Reactions, David L. Freeman and Jimmie D. Doll

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The Influence of Diffusion on Surface Reaction Kinetics, David L. Freeman and Jimmie D. Doll

Submissions from 1976

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Many-Body Perturbation Theory Applied to Molecules: Analysis and Correlation Energy Calculation for Li2, N2, and H3, David L. Freeman and Martin Karplus

Submissions from 1975

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The Interaction of Rare Gas Atoms with Graphite Surfaces. II. Adatom–adatom Potentials, David L. Freeman

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The Interaction of Rare Gas Atoms with Graphite Surfaces. I. Single Adatom Energies, David L. Freeman

Submissions from 1971

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Crystal to Liquid-Crystal Transition Studied by Raman Scattering, W. J. Borer, S. S. Mitra, and C. W. Brown