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

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Submissions from 2016

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Controlled Organocatalytic Ring-Opening Polymerization of ε-Thionocaprolactone, Partha P. Datta and Matthew K. Kiesewetter

Submissions from 2015

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A Poly(thioester) by Organocatalytic Ring-Opening Polymerization, Timothy J. Bannin and Matthew K. Kiesewetter

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Selective Detection of Non-Aromatic Pesticides via Cyclodextrin-Promoted Fluorescence Modulation, Dana J. DiScenza and Mindy Levine

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Collagen Gel Formation in the Presence of a Carbon Nanobrush, George W. Dombi, Kaushalkumar Purohit, Lenore M. Martin, and Sze C. Yang

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Oxidative Cross-Coupling of sp3- and sp2-Hybridized C–H Bonds: Vanadium-Catalyzed Aminomethylation of Imidazo[1,2-a]pyridines, Pinku Kaswan, Ashley Porter, Kasiviswanadharaju Pericherla, Marissa Simone, Sean Peters, Anil Kumar, and Brenton DeBoef

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Cocatalyst Binding Effects in Organocatalytic Ring-Opening Polymerization of L-Lactide, Oleg I. Kazakov and Matthew K. Kiesewetter

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Carbonate Free Electrolyte for Lithium Ion Batteries Containing γ-Butyrolactone and Methyl Butyrate, Michael L. Lazar and Brett L. Lucht

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Addressing the STEM Gender Gap by Designing and Implementing an Educational Outreach Chemistry Camp for Middle School Girls, Mindy Levine, Nicole Serio, Bhasker Radaram, Sauradip Chaudhuri, and William Talbert

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Efficient Extraction and Detection of Aromatic Toxicants from Crude Oil and Tar Balls Using Multiple Cyclodextrin Derivatives, Nicole Serio and Mindy Levine

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Solvent Effects in the Extraction and Detection of Polycyclic Aromatic Hydrocarbons from Complex Oils in Complex Environments, Nicole Serio and Mindy Levine

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Array-Based Detection of Persistent Organic Pollutants via Cyclodextrin Promoted Energy Transfer, Nicole Serio, Daniel F. Moyano, Vincent M. Rotello, and Mindy Levine

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Rapid and Efficient Pesticide Detection via Cyclodextrin-Promoted Energy Transfer, Nicole Serio, John Roque, Andrew Badwal, and Mindy Levine

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Transition-metal free umpolung carbon-nitrogen vs. carbon-chlorine bond formation, John J. Sirois and Brenton DeBoef

Submissions from 2014

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Cooperative Hydrogen-bond Pairing in Organocatalytic Ring-Opening Polymerization, Oleg I. Kazakov, Partha P. Datta, Meghedi Isajani, Elizabeth T. Kiesewetter, and Matthew K. Kiesewetter

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Inhibitory Effect of Gold Nanoparticles on the D-ribose Glycation of Bovine Serum Albumin, Weixi Liu, Menashi A. Cohenford, Leslie Frost, Champika Seneviratne, and Joel A. Dain

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Coffee Stirrers and Drinking Straws as Disposable Spatulas, Cinzia Lobuono, Morgan A. Turano, and Louis J. Kirschenbaum

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Cyclodextrin-Promoted Energy Transfer for Broadly ApplicableSmallmolecule Detection, Nicole Seriod, Chitapom Chanthalyma, Lindsey Prignano, and Mindy Levine

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Iron-Catalyzed Arylation of Heterocycles via Directed C–H Bond Activation, John J. Sirois, Riley Davis, and Brenton DeBoef

Submissions from 2013

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Insight into the palladium catalyzed oxidative arylation of benzofuran: Heteropoly acid oxidants evoke a Pd(II)/Pd(IV) mechanism, Brenton DeBoef

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A Correlation of the Solubility of Water in Hydrocarbons as a Function of Temperature Based on the Corresponding Vapor Pressure of Pure Water, Louis J. Kirschenbaum and Ben Ruekberg

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Synthesis of a Fluorescent Conjugated Polymer in the Undergraduate Organic Teaching Laboratory, Teresa Mako and Mindy Levine

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Highly Efficient Quenching of Nanoparticles for the Detection of Electron-Deficient Nitroaromatics, Patrick Marks, Sage Cohen, and Mindy Levine

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Modern Apparatus for Performing Flash Chromatography: An Experiment for the Organic Laboratory, Gregory R. Naumiec, Angela N. Del Padre, Matthew M. Hooper, Alison St. Germaine, and Brenton DeBoef

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Sensitive and Selective Detection of Cesium via Fluorescence Quenching, Bhasker Radaram, Teresa Mako, and Mindy Levine

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Highly Efficient Non-Covalent Energy Transfer in All-Organic Macrocycles, Bhasker Radaram, Joshua Potvin, and Mindy Levine

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Cyclodextrin-Enhanced Extraction and Energy Transfer of Carcinogens in Complex Oil Environments, Nicole Serio, Chitapom Chanthalyma, Lindsey Prignano, and Mindy Levine

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Efficient Detection of Polycyclic Aromatic Hydrocarbons and Polychlorinated Biphenyls via Three-Component Energy Transfer, Nicole Serio, Kayla Miller, and Mindy Levine

Submissions from 2012

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Rare-Event Sampling: Occupation-Based Performance Measures for Parallel Tempering and Infinite Swapping Monte Carlo Methods, J. D. Doll, Nuria Plattner, David L. Freeman, Yufei Lu, and Paul Dupuis

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

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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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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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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

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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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, J. 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 J. 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 J. 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, J. 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 J. 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, J. D. Doll, and David L. Freeman

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

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Cumulant Methods and Short Time Propagators, Rob D. Coalson, David L. Freeman, and J. 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 J. 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 J. 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, J. D. Doll, Thomas L. Beck, and David L. Freeman

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

Submissions from 1987

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

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

Submissions from 1985

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A Comparison of Energy Estimators Used in Quantum Monte Carlo Calculations, J. 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 J. D. Doll

Submissions from 1983

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

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Langevin Analysis of the Diffusion Model for Surface Chemical Reactions, 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