#### Submissions from 2018

Reduction Reactions of Electrolyte Salts for Lithium Ion Batteries: LiPF6, LiBF4, LiDFOB, LiBOB, and LiTFSI, Bharathy S. Parimalam and Brett L. Lucht

#### Submissions from 2016

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

#### Submissions from 2015

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

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

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

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

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

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

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

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

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

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

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

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

#### Submissions from 2014

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

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

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

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

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

#### Submissions from 2013

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

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

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

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

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

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

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

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

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

#### Submissions from 2012

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

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

Carbon Nanotube Hybrids for Renewable Energy, Igor A. Levitsky

#### Submissions from 2010

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

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

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

#### Submissions from 2009

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

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

#### Submissions from 2008

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

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

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

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

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

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

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

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

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

#### Submissions from 2003

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

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

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

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

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

#### Submissions from 2000

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

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

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

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

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

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

#### Submissions from 1999

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

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

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

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

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

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

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

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

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

#### Submissions from 1993

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

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

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

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

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

#### Submissions from 1990

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

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

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

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

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

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

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

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

#### Submissions from 1987

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

#### Submissions from 1986

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

#### Submissions from 1985

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

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

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

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

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

#### Submissions from 1976

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

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

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

#### Submissions from 1971

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