Submissions from 2018
Surveying silicon nitride nanopores for glycomics and heparin quality assurance, Buddini Iroshika Karawdeniya, Y.M. Nuwan D.Y. Bandara, Jonathan W. Nichols, Robert B. Chevalier, and Jason R. Dwyer
A General Strategy to Make an On-Demand Library of Structurally and Functionally Diverse SERS Substrates, Buddini Iroshika Karawdeniya, Y.M. Nuwan D.Y. Bandara, Julie C. Whelan, and Jason R. Dwyer
Reduction Reactions of Electrolyte Salts for Lithium Ion Batteries: LiPF6, LiBF4, LiDFOB, LiBOB, and LiTFSI, Bharathy S. Parimalam and Brett L. Lucht
Nicotinamide complex of silver(III) with expanded coordination number, Yunfu Sun and Louis J. Kirschenbaum
Submissions from 2017
Conductance-Based Profiling of Nanopores: Accommodating Fabrication Irregularities, Y.M. Nuwan D.Y. Bandara, Maher Harb, Jonathan W. Nichols, Buddini Iroshika Karawdeniya, and Jason R. Dwyer
Towards Rational Chemosensor Design through Improved Understanding of Experimental Parameter Variation and Tolerance in Cyclodextrin-Promoted Fluorescence Detection, Dana DiScenza, Ella Culton, Molly Verderame, Julie Lynch, Nicole Serio, and Mindy Levine
Through a Window, Brightly: A Review of Selected Nanofabricated Thin-Film Platforms for Spectroscopy, Imaging, and Detection, Jason R. Dwyer and Maher Harb
Submissions from 2016
Real-time Profiling of Solid-State Nanopores During Solution-Phase Nanofabrication, Y.M. Nuwan D.Y. Bandara, Buddini Iroshika Karawdeniya, and Jason R. Dwyer
Solution-Based Photo-Patterned Gold Film Formation on Silicon Nitride, Y.M. Nuwan D.Y. Bandara, Buddini Iroshika Karawdeniya, Julie C. Whelan, Lucas D.S. Ginsberg, and Jason R. Dwyer
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
Electroless Plating of Thin Gold Films Directly onto Silicon Nitride Thin Films and into Micropores, Julie C. Whelan, Buddini Iroshika Karawdeniya, Y.M. Nuwan D.Y. Bandara, Brian D. Velleco, Caitlin M. Masterson, and Jason R. Dwyer
Submissions from 2013
Insight into the palladium catalyzed oxidative arylation of benzofuran: Heteropoly acid oxidants evoke a Pd(II)/Pd(IV) mechanism, Brenton DeBoef
Nanopore surface coating delivers nanopore size and shape through conductance-based sizing, Cameron M. Frament, Nuwan Bandara, and Jason R. Dwyer
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
Conductance-Based Determination of Solid-State Nanopore Size and Shape: An Exploration of Performance Limits, Cameron M. Frament and Jason R. Dwyer
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
Fluorescent polymer-porous silicon microcavity devices for explosive detection, I. A. Levitsky, William B. Euler, N. Tokranova, and A. Rose
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
Electromechanical actuation of composite material from carbon nanotubes and ionomeric polymer, I. A. Levitsky, P. Kanelos, and William B. Euler
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