2017 NDnano Undergraduate Research Fellowships

Fifteen students were selected from more than 100 applicants to participate in the 2017 NDnano Undergraduate Research Fellowship (NURF) program. The students are listed below, along with a description of their project and the NDnano faculty member who will oversee their summer research. Fellowship recipients include current students at the University of Notre Dame, Purdue Polytechnic, Vanderbilt University, and Indian Institute of Technology Delhi. Nearly 200 students have participated in the NURF program since its inception in 2009.

"These students are receiving paid fellowships that provide them invaluable, hands-on research experiences with NDnano's faculty," said Dr. David Balkin, managing director, NDnano. "The fellowships represent a fantastic and often career influencing opportunity for students to learn from the best while making a tangible impact in a breadth of nanotechnology-based fields.”

NDnano faculty will also host Naughton REU students from Trinity College Dublin, University College Dublin and Dublin City University; as well as students from China and India who are participating in ND International's iSURE program.

Project: Engineering multifunctional nanoparticles for targeted drug delivery in cancer

Fellowship recipients:
Kate Mockler • University College Dublin (Naughton REU)
Joseph Riehm • University of Notre Dame
Faculty mentor: Prof. Basar Bilgicer • Chemical & Biomolecular Engineering

Bilgicer NURF Image 2017
Figure 1. Nanoparticles will be designed to first inhibit the adhesion of MM cells via a4b1-antagonist peptides, and then deliver cytotoxic doxorubicin and carfilzomib drug combination after being endocytosed. The temporal action of the nanoparticles will overcome prevent the cell-adhesion mediated drug resistance (CAM-DR).

Modern cancer therapeutics are typically developed to aim at key pathways and proteins that are critical to the survival and progression of malignant cells. Nevertheless, they are still associated with undesirable side effects due to non-specific toxicity that non-targeted tissue and organs experience. In recent years, nanoparticle (NP) based drug delivery systems that carry drugs to tumors in the body have greatly improved the efficacy of traditional therapeutics while decreasing the associated systemic toxicities. NPs with a diameter of 10-200 nm can selectively target and preferentially home at the tumor site via the enhanced permeability and retention (EPR) effect. More complex NPs, such as multiple drug carriers (for combination therapy) and coatings of targeting elements for receptors on cancer cells, have also been engineered to improve the overall outcome by overcoming problems associated with tumor tissue targeting and penetration, drug resistance, cellular uptake and circulation half-life. We use NPs to target multiple myeloma (MM), a B-cell malignancy characterized by proliferation of monoclonal plasma cells in the bone marrow (BM) and is the second most common type of blood cancer in the U.S. Despite the recent advances in treatment strategies and the emergence of novel therapies, it still remains incurable. A major factor that contributes to development of drug resistance in MM is the interaction of MM cancer cells with the BM microenvironment. It has been demonstrated that the adhesion of MM cells to the BM stroma via α4β1 integrins leads to cell adhesion mediated drug resistance (CAM-DR), which enables MM cells to gain resistance to drugs such as doxorubicin (Dox)–a 1st line chemotherapeutic in the treatment of MM. To over come this problem, the clinicians apply combination therapy, which is the simultaneous use of two complementary chemotherapeutic agents during treatment. One caveat of this treatment method has been that it is almost impossible to attain the critical stoichiometry at the tumor that is necessary to achieve this synergistic drug effect when conventional methods of chemotherapy are used. Here, we seek to overcome this challenge by using an engineering approach for targeted drug delivery. The overall objective of this proposed project is to engineer “smart” nanoparticles that will deliver and exert the cytotoxic effects of the chemotherapeutic agents on MM cells, and at the same time do it in such a manner as to overcome CAM-DR for improved patient outcome. To enable this, we will engineer micellar nanoparticles that will be (i) functionalized with α4β1-antagonist peptides as well as Dox and carfilzomib drug conjugates, and (ii) designed to show the adhesion inhibitory and the cytotoxic effects in a temporal sequence. When the nanoparticles are delivered to the MM cells, as a first step they will interact with the cell surface α4β1 integrins and inhibit MM cell adhesion to the stroma, thereby preventing development of CAM-DR (Fig. 1). In the second step, the chemotherapeutic agents will exert their synergistic cytotoxic effects after cellular uptake, as the nanoparticles will be designed to require a low pH environment such as the endocytic vesicles, to release active drugs. This way, the “smart” nanoparticles will act on the MM cells in a temporal fashion and prevent development of CAM-DR for improved patient outcome.


Project: High-throughput spray coating of membranes for applications in desalination and waste chemical recovery

Fellowship recipient: Mauricio Segovia • University of Notre Dame
Faculty mentors:
Prof. David Go • Aerospace & Mechanical Engineering
Prof. William A. Phillip • Chemical & Biomolecular Engineering

Go NURF Image 2017

The technical objectives of this project are to optimize and characterize a new spray coating system developed in the SST Research Lab for the high-throughput processing of membranes. We have developed a piezoelectric-based spray system and developed a high-throughput coating system for membranes. This research will focus on optimizing the process conditions (spray rate and duration, number of coatings, solution chemistry). The student will conduct spray experiments and membrane characterization and draw conclusions about optimal manufacturing process in collaboration with graduate student or post-doc. Applicants from any science and engineering discipline are acceptable, although those with a background in chemistry and/or electrical engineering are preferred. The student must be willing to work primarily on experiments in a very detailed and systematic manner.


Project: Phononic nanoparticles for low-loss, tunable nanophotonics in the mid- and far-IR

Fellowship recipients:
Bryce Beddard • Vanderbilt University
Zhaoyuan Fang • University of Notre Dame
Faculty mentors:
Prof. Anthony Hoffman • Electrical Engineering
Prof. Ryan K. Roeder • Aerospace & Mechanical Engineering

Hoffman Roeder NURF Image 2017

Phononic nanoparticles are a new class of optical materials with untapped potential for realizing new mid- and far-infrared detection and sensing nanotechnologies that are functionally analogous to ultraviolet and near-infrared plasmonic nanotechnologies but with even greater sensitivity. Phononic nanotechnologies have potential applications in analytical chemistry, biomedicine, environmental science, homeland security, astrophysics, and geology. However, basic scientific knowledge of the governing structure-property relationships for engineering the optical properties of phononic nanoparticles are not well understood or developed. Therefore, students on this project will investigate the optical properties of candidate phononic materials using both modeling and experimental characterization of synthesized nanoparticles. As such, this interdisciplinary research experience will cut across both materials science and optical science.


Project: Fabrication of polymer nanofibers with anomalous thermal conductivity

Fellowship recipient: Raul Lema Galindo • University of Notre Dame
iSURE students:
Wenxuan Qui • Fudan University
Zherui Han • Huazhong University of Science & Technology
Ruiyang Li • Huazhong University of Science & Technology
Zehuan Li • Huazhong University of Science and Technology
Faculty mentor: Prof. Tengfei Luo • Aerospace & Mechanical Engineering

Luo NURF Image 2017
Atomic structure of a chain of polydimethylsiloxane (PDMS), a silicon-based polymer widely used in thermal management, which is a key issue in microelectronics. (inset: a fundamental unit consisting of PDMS chain.)

Amorphous polymers are known as thermal insulators with a thermal conductivity of ~0.1-0.3 W/mK. However, they can be more thermally conductive than many metals if we can reform them into highly aligned nanofibers (thermal conductivity > 50 W/mK). This suggests that polymers can be used to replace metals in many heat transfer devices and equipment, such as in electronic packaging and heat exchangers, with the additional advantages of reduced weight, chemical resistance, and lower cost. In this project, undergraduate researchers will fabricate polymer fibers with nanometer diameters by ultra-drawing fibers from polymer melt. They will also characterize the nanofibers using electron microscopes and X-ray scattering, and measure thermal transport properties using scanning thermal microscopy.




Project: Fabrication of solid-state batteries

iSURE student: Ranjan Saurabh • Indian Institute of Technology, Bombay
Faculty mentor: Prof. Paul McGinn • Chemical & Biomolecular Engineering

McGinn NURF Image 2017

Solid state batteries (SSBs) may be a key enabler for electric vehicles. A solid electrolyte can overcome many shortcomings of present technology including offering wider electrochemical voltage ranges, better chemical compatibility, and improved safety. Progress is needed to overcome electrolyte limitations and provide more economical processing while still delivering sufficient energy density for automotive application. ND researchers are developing ceramic materials (Li7La3Zr2O12) and low-cost processing methods to provide for high-power, solid-state, lithium-ion batteries for use in EVs. A key factor to drive down costs is the development of scalable, ceramic fabrication techniques. The goal of this project is the chemical processing and sintering of nanosized electrolyte and electrode powders for development of composite electrode microstructures to yield high-performance batteries. Liquid phase sintering of electrolytes has been developed to reduce required processing temperatures. Composite electrodes will be developed to permit co-sintering of electrode-electrolyte structures. The student will synthesize (chemical processing) and characterize (X-ray diffraction, dilatometry) nano-sized powder of battery component materials (electrolytes, eletrodes). Slurries for tape casting will be prepared and sintered. Cast tapes will be characterized (impedance spectroscopy). Batteries will be fabricated from tapes (glove box work). Preferred disciplines: materials science, chemical engineering, chemistry.


Project: Custom‐built reaction chambers and in situ monitoring tools

Fellowship recipient: Kyle Kotesky • Purdue Polytechnic
iSURE student: Lv Hongye • Tsinghua University
Faculty mentor: Prof. Svetlana Neretina • Aerospace & Mechanical Engineering

Neretina NURF Image 2017

The reactions carried out in a liquid media have, thus far, been performed in either a three neck flask or a beaker. The goal, however, is to veer away from the use of standard glassware and, instead, carry out syntheses in enclosed reaction chambers that offer a more controlled reaction environment, versatility and in situ diagnostics. The final system will be able to: (i) flow a series of reactants into and out of a reaction chamber using syringe pumps without ever exposing the structures to air, (ii) heat an anchored substrate as well as the surrounding liquids, and (iii) perform a sparging procedure prior to reactions involving easily oxidized metals. The system will use a Teflon‐based reaction vessel instead of glassware because Teflon provides both chemical compatibility with the reactions being performed and machinability. The latter property is crucial in that it allows for the use of O‐ring seals, threaded connectors and internal components with more complex geometries (e.g., a substrate holder). 


Project: Analyis of porosity, mineralization, and damage as contributors to fracture risk

Fellowship recipient: Benjamin MacCurtain • Dublin City University (Naughton REU)
Faculty mentors:
Prof. Glen Niebur • Aerospace & Mechanical Engineering
Prof. Ryan Roeder • Aerospace & Mechanical Engineering

Osteoporosis is a critical health problem in the U.S. and worldwide. There were over 2 million osteoporotic fractures in the U.S. in 2005, exceeding the incidence of heart attack, stroke, and breast cancer combined. Osteoporotic fractures are associated with a high level of mortality and morbidity; more than one in five patients who suffer a hip fracture will die within one year due to causes related to their injury. The annual medical costs exceeded $17 billion in 2005 and are expected to increase to $25 billion by 2025.

The most common treatment for osteoporosis is a drug therapy that decreases the rate of pore expansion at the expense of suppressing the normal bone physiological mechanism of repairing and replacing damaged and hypermineralized tissue. The resulting tradeoff in mechanical properties and improved structure is suspected of increasing fracture risk in long time users of these drugs. The goal of this study is to better understand the long term effects of osteoporosis treatments by quantifying the competing effects of pores, hypermineralization, and accumulated damage on fracture risk. A combination of computational models and experimental measurements will be analyzed using a big data approach to identify correlations between bone properties, structure, and the initiation of fractures.


Project: Elucidating fundamental transport properties of copolymer-derived charge mosaic membranes

Fellowship recipient: Sushree Jagriti Sahoo • Indian Institute of Technology, Delhi
Faculty mentor: Prof. William A. Phillip • Chemical & Biomolecular Engineering

Phillip NURF Image 2017
Top: Typical structures of three size-selective membranes. Bottom: Micrographs of charge-patterned membranes.

Nanoporous membranes based on self-assembled copolymer precursors are an emerging class of promising separation and purification devices, which will find application in water purification, pharmaceutical, and biofuel processing applications, due to the ability of researchers to control the nanostructure and chemistry of these multifunctional materials. To date, the most successful methodology for directing the assembly of nanostructured copolymer-based membranes has been the self-assembly and nonsolvent induced phase separation (SNIPS) procedure. This membrane fabrication protocol combines the thermodynamically driven self-assembly of copolymers in solution with the oft-used nonsolvent induced phase separation membrane fabrication technique. In addition to being facile and scalable, the versatility of the SNIPS process makes it an attractive membrane fabrication methodology. In particular, the membrane nanostructure and chemistry generated by the SNIPS process can be tuned by varying a number of engineering parameters. Recently, it was demonstrated that this flexibility could be exploited to generate charge-mosaic membranes based on the copolymer material platform. Charge mosaics contain both positively-charged and negatively-charged domains that traverse the thickness of the membrane. This structure enables both the cation and anion from a dissolved salt to permeate through the membrane without violating the macroscopic constraint of electroneutrality, and results in membranes that permeate dissolved salts more rapidly than solvent or neutral molecules. Unfortunately, the fundamental knowledge regarding how these membranes function is lagging. As such, the objective of this project is to identify the key material relationships that control the interplay between membrane nanostructure, functionality, and transport properties for charge mosaics membranes. The student researcher will be asked to fabricate membranes using the SNIPS process, and elucidate how the nanoscale structure and chemistry of the membranes impact the observed transport properties through experimental water flow and solute throughput tests.


Project: Chemical sensor for fluid dynamic and environmental applications

Fellowship recipient: Alfredo Duarte • University of Notre Dame
Faculty mentor: Prof. Hirotaka Sakaue • Aerospace & Mechanical Engineering

Sakaue NURF Image 2017

This project is an interdisciplinary topic on chemistry and fluid dynamics. A chemical sensor gives luminescent output related to physical or chemical quantities, such as oxygen pressure, temperature, pH, oxygen, and carbon dioxide. It can be coated or sprayed onto a fluid dynamic or environmental object for testing. The sensor consists of a luminescent probe, porous material, polymer, and solvent. These components influence the characteristic outputs of this sensor in terms of its signal level, signal sensitivity, and response time. It is desired to find the relationship among those components and characteristic outputs to create an optimum sensor for various testing. The student will be involved in the development of a chemical sensor and its characterization using a spectrometer and pressure/temperature-controlled device. The sensor will be tested in a shock tube.


Project: Polymer electrolytes for advanced rechargeable batteries

Fellowship recipient: Alisha Agrawal • Indian Institute of Technology, Delhi
Faculty mentor: Prof. Jennifer Schaefer • Chemical & Biomolecular Engineering

The objective of the research is to investigate solid polymer electrolytes for use in lithium and/or magnesium rechargeable batteries. Such electrolytes have the potential to increase battery safety due to their lower volatility and higher thermal stability compared with commercial electrolytes. Current polymer electrolytes suffer from low ionic conductivities that result in low battery charge/discharge rates, which preclude their use in commercial devices. This project will investigate ion transport mechanisms in novel single‐ion conducting polymer electrolytes. The student will prepare materials and characterize the electrochemical and thermal properties of these new materials.


Project: Dendrite growth in rechargeable lithium metal batteries

Fellowship recipient: Daniel Hardiman • University of Notre Dame
Faculty mentor: Prof. Jennifer Schaefer • Chemical & Biomolecular Engineering

Widespread commercialization of high energy density rechargeable lithium metal batteries has been prevented for decades due to lithium dendrite growth. Lithium metal electrodeposits unevenly in many conditions, leading to growth of lithium dendrites that can short-circuit the battery and result in fire or explosion. The parameters affecting lithium dendrite growth are still not well understood. This project will investigate the effects of polymer electrolyte characteristics on dendrite nucleation timescales. The student will prepare polymer electrolyte films, fabricate lithium metal batteries, and conduct short‐circuit testing.


Project: Identifying nanostructure in medieval manuscripts

iSURE student: Zhe Cai • Fudan University
Faculty mentor: Prof. Zachary Schultz • Chemistry & Biochemistry

Schultz NURF Image 2017
An example analysis of a 15th centure manuscript is shown. A magnification of the blue “B” is shown in the inset illustrating the molecular diverstity present. From the Raman spectrum shown, the mineral pigment associated with the color can be identified as azurite. 

The use of different molecular species has been used to provide color in illuminated works of art since ancient times. Distinct mineral particles, as well as organic dyes mixed with minerals are combined to provide color and decorate books and other manuscripts. The identity and composition of pigments may be linked to guilds and specific artisans. Interestingly, chemical differences associated with structure appear to play a key role in the observed properties. Using modern chemical characterization techniques, this project seeks to understand the correlation between molecular species and craftsmanship used to produce illuminated manuscripts dating from the middle ages. Interested students will be trained and use a variety of non-destructive spectroscopic techniques (e.g., Raman spectroscopy, hyperspectral darkfield imaging, and others) to examine and characterize the molecular properties in actual medieval manuscripts. This project is in collaboration with the Snite Museum of Art and the Notre Dame Nuclear Science Lab. This project is open to students at all levels, but familiarity with spectroscopy is helpful.


Project: Energy recovery for ultra-low energy computation

iSURE student: Han Shu • Sichuan University
Faculty mentor: Prof. Gregory Snider • Electrical Engineering

Layout of adiabatic microprocessor for ultra-low power dissipation.

Description: Anyone who owns a laptop knows that power dissipation and the associated heat are a problem for the microelectronics industry. As electronic devices scale down in size, they use less power (and hence energy), but is there a lower limit to the energy that must be dissipated by each device? Recent experimental measurements have demonstrated our ability to measure energy dissipation in the range of a ~15 yJ (1 yJ is 10-24 J), and we are building CMOS circuits to operate in this range. Projects in the group of Professor Gregory Snider will explore the limits of ultra-low power computing, and designing, building and measuring circuits that test these limits, and clock circuits that can recycle the energy used in computation. The projects will include building circuits and amplifiers for energy measurements of the CMOS circuits as well as the actual measurements. The project will also include the design of the next generation of the adiabatic circuits. A student involved in these projects will gain experience in programming, CMOS design, and device measurement techniques. Students will work on the construction of circuits, writing control programs, and making measurements. Students in electrical engineering, physics, and computer science students are preferred. Some knowledge of programming and soldering is helpful.


Project: Targeting therapeutic nanoparticles through supramolecular affinity

Fellowship recipients:
Siena Mantooth • University of Notre Dame
William McCarthy • Trinity College Dublin (Naughton REU)
Faculty mentor: Prof. Matthew J. Webber • Chemical & Biomolecular Engineering 

We are motivated to advance the practice of therapeutic nanotechnology by capturing several of the benefits of antibody targeting while avoiding some known complications. Antibodies are used for targeting due to high affinity and biological tissue-specificity. There are, however, downsides to antibody use in nanomedicine that could present issues in application moving forward: (i) Antibodies are fundamentally opsonins, a bio-recognizable signal that promotes cell-mediated uptake and clearance of foreign particles (e.g., viruses) by the reticuloendothelial system. Can we use alternative high-affinity targeting groups that would not be subjected to active biological clearance? (ii) A typical therapeutic nanoparticle (diameter ~50-100 nm) endowed with antibodies (hydrodynamic diameter of ~10 nm) would be expected to have its surface properties and function altered by addition of this bulky appendage; furthermore, there is limited area on the nanoparticle surface to attach such a large targeting group. Can we design targeting based on minimal groups that have comparable affinity while limiting impact on the properties of the functional nanoparticle? Using ultra-high affinity supramolecular interactions as a type of “molecular Velcro,” our group envisions a new therapeutic nanoparticle targeting axis built on minimal small molecule affinity motifs that serve as drivers of localization, in lieu of large targeting antibodies, while at the same time not sacrificing any affinity relative to an antibody-antigen interaction. An undergraduate working on this project will be expected to learn techniques for formulating synthetic nanoparticles to contain drugs and quantifying drug release using a combination of spectroscopy and chromatography. Additionally, this individual will be tasked with validating this mechanism for targeting in vitro through microscopy of fluorescent nanoparticles on cultured cells.


Project: Ecological control theory

iSURE student: Rong Tang • Zhejiang University
Faculty mentor: Prof. Dervis Vural • Physics

Vural NURF Image 2017
Figure 1. Schematics of Evolutionary Control. Our goal is to develop a theory that will allow manipulating biosocial evolution by topological and parametric perturbations. The fundamental object we aim to control is not populations, but the structure of interactions.

Evolutionary control has a long history starting with agricultural domestication and culminating into contemporary genome editing technologies. However, this history is largely limited to controlling individual species. We view ecological and biosocial networks as the new circuit board, and evolution as a manufacturing process capable of fabricating eco-machines. Evolutionary control promises terraforming worlds, degrading pollution, and manufacturing astonishing compounds. This is a theoretical / computational project that aims to establish an analytical framework to steer the evolution of multiple populations that strongly interact with one other. Specifically, we wish to theoretically understand how to manipulate the connectivity of networks representing ecological or biosocial webs, which range from bacterial biofilms to rainforests. The project particularly focuses on ecological control under noisy or incomplete knowledge of the existing interactions and population levels of species. The project requires mathematical and computational dexterity. Applicants are expected to be familiar with matlab, differential equations / dynamic systems, and elementary probability theory.


Project: Engineering responsive peptide-based drug nanocarriers

Fellowship recipient: Calvin Nazareth • University of Notre Dame
Faculty mentor: Prof. Matthew J. Webber • Chemical & Biomolecular Engineering

We are motivated to improve therapeutic specificity of self-assembling drug nanocarriers by endowing them with units that can promote a change in assembly state as a function of the presence of disease-relevant analytes and biomarkers. Typical nanocarriers for drug delivery demonstrate equilibrium-driven release. This is inefficient at best, and at worst can result in the accumulation of drug off-target in the body where it can elicit side-effects. Can we use disease-specific indicators to facilitate increased drug release specifically at the site of disease, toward non-equilibrium, responsive drug delivery? Peptide self-assembly affords one means to create nanostructures, and by virtue of these being based on non-covalent interactions, the energy barrier that must be overcome to induce a change in assembly state is modest relative to a system constructed covalently. Furthermore, peptide nanostructures can be designed with control over shape, interfacial curvature, and aspect-ratio. Our objective in this project is thus to incorporate analyte-sensing chemical units within a peptide backbone such that presence of the specific analyte drives a change from an assembled peptide-based drug carrier to a disassembled monomeric form accompanied by burst release of a drug. An undergraduate working on this project will be expected to learn techniques in solid-phase peptide synthesis, conduct routine characterization to study changes in material properties as a function of analyte concentration, and quantify the loading and release of drugs from these nanostructures using a combination of spectroscopy and chromatography.


Project: Predicting material elastic responses from molecular simulations

Fellowship recipient: Nishi Kashyap • Indian Institute of Technology, Delhi
Faculty mentor: Prof. Jonathan K. Whitmer • Chemical & Biomolecular Engineering

Elastic materials exhibit a restoring force that opposes applied stress, resulting from a perturbation away from thermodynamic equilibrium. Materials may exhibit different types of elasticity depending on their character.1 Each opposed deformation defines an elastic modulus; liquid crystals may have three or more elastic moduli characterizing their response to curvature deformations in their ordering field;2 solids, both crystalline and amorphous, also have several elastic moduli, such as the bulk modulus, shear modulus and Young's modulus. Each of these moduli may be related to derivatives of the system's free energy relative to a variable characterizing the extent of deformation. The Whitmer group has three potential projects related to measurements of elastic properties in silico, which build on recent formalisms3-5 utilizing free energy perturbation simulations to extract the elastic coefficients of liquid crystals into the domain of two-dimensional membranes and three-dimensional solids. We aim to characterize the typical elastic properties of each phase, and validate our data against previous simulations and theoretical models. In particular, the three projects are:

  • Application of free-energy perturbations to atomistic models of liquid crystals to predict elastic constants in silico, and contribute to development of a high throughput workflow for elastic property screening.
  • The utilization of recently developed coarse-grained models of biological membranes to understand the enthalpic interactions and entropic packing alter the elastic behavior of a membrane. This project also seeks to demonstrate the effectiveness of "at-histogram" methods6 relative to fluctuation methods in determining surface tension and elasticity of membranes.
  • Ionic liquid crystals, salt species that self-assemble into phases with charged and uncharged domains, have recently been of interest as novel battery electrolytes. Here we will examine the response behavior of self-assembled phases in the ionic liquid crystal [C16mim][PF6], to obtain structure-property relationships that will be useful in processing these materials.

During the project, the student will work intensively on molecular simulation models and learn techniques of advanced sampling, in particular at-histogram methods7 used for the measurement of free energies.

1. Landau, Lev D. and Lifshitz, E. M., Theory of Elasticity, volume 7, (Elsevier New York 1986), 3 edition.
2. P. G. de Gennes and Prost, J., The Physics of Liquid Crystals, volume 4, (Oxford University Press 1994), second edition, doi:10.1080/13583149408628646.
3. Joshi, Abhijeet A., Whitmer, Jonathan K., Guzman, Orlando, Abbott, Nicholas L., and de Pablo, Juan J., "Measuring liquid crystal elastic constants with free energy perturbations." Soft Matt., 10, 882-93 (2014), doi:10.1039/c3sm51919h.
4. Whitmer, Jonathan K., Chiu, Chi-cheng, Joshi, Abhijeet a., and de Pablo, Juan J., "Basis Function Sampling: A New Paradigm for Material Property Computation." Phys. Rev. Lett., 113, 190602 (2014), doi:10.1103/PhysRevLett.113.190602.
5. Sidky, Hythem and Whitmer, Jonathan K., "Elastic properties of common GayBerne nematogens from density of states (DOS) simulations." Liquid Crystals, 0, 1-15 (0), doi:10.1080/02678292.2016.1201869.
6. Singh, Sadanand, Chopra, Manan, and de Pablo, Juan J, "Density of states-based molecular simula- tions." Annual Review of Chemical and Biomolecular Engineering, 3, 369-94 (2012), doi:10.1146/annurev- chembioeng-062011-081032.
7. Singh, Sadanand, Chopra, Manan, and de Pablo, Juan J, "Density of states-based molecular simulations." Ann. Rev. Chem. Biochem. Eng., 3, 369-94 (2012), doi:10.1146/annurev-chembioeng-062011-081032.

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