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You searched for +publisher:"University of Notre Dame" +contributor:("J. Daniel Gezelter, Committee Member"). Showing records 1 – 25 of 25 total matches.

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University of Notre Dame

1. Kun Yao. Neural Network Model Chemistries</h1>.

Degree: PhD, Chemistry and Biochemistry, 2018, University of Notre Dame

  For the past few decades, theoretical simulation was proved to be an important tool for understanding the underlying mechanisms, predicting the molecular proper- ties/reactivities… (more)

Subjects/Keywords: Machine Learning; Neural Network; Computational Chemistry; Theoretical Chemistry

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APA (6th Edition):

Yao, K. (2018). Neural Network Model Chemistries</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/g732d794p27

Chicago Manual of Style (16th Edition):

Yao, Kun. “Neural Network Model Chemistries</h1>.” 2018. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/g732d794p27.

MLA Handbook (7th Edition):

Yao, Kun. “Neural Network Model Chemistries</h1>.” 2018. Web. 30 May 2020.

Vancouver:

Yao K. Neural Network Model Chemistries</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2018. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/g732d794p27.

Council of Science Editors:

Yao K. Neural Network Model Chemistries</h1>. [Doctoral Dissertation]. University of Notre Dame; 2018. Available from: https://curate.nd.edu/show/g732d794p27


University of Notre Dame

2. Laura Kinnaman. Structural, dynamic, and spectroscopic properties of self-consistent charge density functional tight binding water models</h1>.

Degree: PhD, Physics, 2011, University of Notre Dame

  Because of its importance as a solvent and its many unique properties, water is a widely studied substance. Computational modeling can bring insight to… (more)

Subjects/Keywords: diffusion; infrared spectroscopy; time correlation; hydrogen bonding; radial distribution function

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APA (6th Edition):

Kinnaman, L. (2011). Structural, dynamic, and spectroscopic properties of self-consistent charge density functional tight binding water models</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/1z40ks67c0v

Chicago Manual of Style (16th Edition):

Kinnaman, Laura. “Structural, dynamic, and spectroscopic properties of self-consistent charge density functional tight binding water models</h1>.” 2011. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/1z40ks67c0v.

MLA Handbook (7th Edition):

Kinnaman, Laura. “Structural, dynamic, and spectroscopic properties of self-consistent charge density functional tight binding water models</h1>.” 2011. Web. 30 May 2020.

Vancouver:

Kinnaman L. Structural, dynamic, and spectroscopic properties of self-consistent charge density functional tight binding water models</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2011. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/1z40ks67c0v.

Council of Science Editors:

Kinnaman L. Structural, dynamic, and spectroscopic properties of self-consistent charge density functional tight binding water models</h1>. [Doctoral Dissertation]. University of Notre Dame; 2011. Available from: https://curate.nd.edu/show/1z40ks67c0v


University of Notre Dame

3. Zachary Terranova. Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>.

Degree: PhD, Chemistry and Biochemistry, 2014, University of Notre Dame

  Experimental studies of solvation dynamics in imidazolium-based ionic liquids (ILs) have revealed complex kinetics over a broad range of time scales from femtoseconds to… (more)

Subjects/Keywords: spectroscopy; linear response; ionic liquids; solvation response; solvation dynamics

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APA (6th Edition):

Terranova, Z. (2014). Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/jh343r09c3f

Chicago Manual of Style (16th Edition):

Terranova, Zachary. “Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>.” 2014. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/jh343r09c3f.

MLA Handbook (7th Edition):

Terranova, Zachary. “Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>.” 2014. Web. 30 May 2020.

Vancouver:

Terranova Z. Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2014. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/jh343r09c3f.

Council of Science Editors:

Terranova Z. Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>. [Doctoral Dissertation]. University of Notre Dame; 2014. Available from: https://curate.nd.edu/show/jh343r09c3f


University of Notre Dame

4. Neil T. Berkel. Force Field Development for Ferrocene and the Prediction of Enantioselectivity</h1>.

Degree: MS, Chemistry and Biochemistry, 2017, University of Notre Dame

  Experimentalists commonly explore the use of ferrocene-based chiral ligands in enantioselective catalysis. Being able to computationally predict enantioselectivity for the rhodium-catalyzed hydrogenation of enamides… (more)

Subjects/Keywords: Metallocene; Q2MM; Hydrogenation; Ferrocene; Force Field; Enantioselectivity

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APA (6th Edition):

Berkel, N. T. (2017). Force Field Development for Ferrocene and the Prediction of Enantioselectivity</h1>. (Masters Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/1c18df67t9p

Chicago Manual of Style (16th Edition):

Berkel, Neil T.. “Force Field Development for Ferrocene and the Prediction of Enantioselectivity</h1>.” 2017. Masters Thesis, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/1c18df67t9p.

MLA Handbook (7th Edition):

Berkel, Neil T.. “Force Field Development for Ferrocene and the Prediction of Enantioselectivity</h1>.” 2017. Web. 30 May 2020.

Vancouver:

Berkel NT. Force Field Development for Ferrocene and the Prediction of Enantioselectivity</h1>. [Internet] [Masters thesis]. University of Notre Dame; 2017. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/1c18df67t9p.

Council of Science Editors:

Berkel NT. Force Field Development for Ferrocene and the Prediction of Enantioselectivity</h1>. [Masters Thesis]. University of Notre Dame; 2017. Available from: https://curate.nd.edu/show/1c18df67t9p


University of Notre Dame

5. Daniel Robert Scott. The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>.

Degree: PhD, Chemistry and Biochemistry, 2012, University of Notre Dame

  Multi-specificity is a hallmark of T cell receptor (TCR) recognition, as a high volume of antigen must be identified by the T cell arm… (more)

Subjects/Keywords: binding mechanisms; fluorescence anisotropy; protein dynamics; molecular dynamics simulations; T cell receptors; energy landscapes

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APA (6th Edition):

Scott, D. R. (2012). The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/nc580k24g4v

Chicago Manual of Style (16th Edition):

Scott, Daniel Robert. “The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>.” 2012. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/nc580k24g4v.

MLA Handbook (7th Edition):

Scott, Daniel Robert. “The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>.” 2012. Web. 30 May 2020.

Vancouver:

Scott DR. The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2012. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/nc580k24g4v.

Council of Science Editors:

Scott DR. The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>. [Doctoral Dissertation]. University of Notre Dame; 2012. Available from: https://curate.nd.edu/show/nc580k24g4v


University of Notre Dame

6. Rebecca Carole Quardokus. Scanning Tunneling Microscopy Observations of Neutral and Mixed-Valence Organometallic Complexes</h1>.

Degree: PhD, Chemistry and Biochemistry, 2013, University of Notre Dame

  Low-temperature ultra-high-vacuum scanning tunneling microscopy (STM) is used to study di- and trinuclear iron-based organometallic molecules. Chemical oxidation of these molecules leads to mixed-valence… (more)

Subjects/Keywords: STM; mixed valence; scanning tunneling microscopy

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APA (6th Edition):

Quardokus, R. C. (2013). Scanning Tunneling Microscopy Observations of Neutral and Mixed-Valence Organometallic Complexes</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/m326m041v0z

Chicago Manual of Style (16th Edition):

Quardokus, Rebecca Carole. “Scanning Tunneling Microscopy Observations of Neutral and Mixed-Valence Organometallic Complexes</h1>.” 2013. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/m326m041v0z.

MLA Handbook (7th Edition):

Quardokus, Rebecca Carole. “Scanning Tunneling Microscopy Observations of Neutral and Mixed-Valence Organometallic Complexes</h1>.” 2013. Web. 30 May 2020.

Vancouver:

Quardokus RC. Scanning Tunneling Microscopy Observations of Neutral and Mixed-Valence Organometallic Complexes</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2013. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/m326m041v0z.

Council of Science Editors:

Quardokus RC. Scanning Tunneling Microscopy Observations of Neutral and Mixed-Valence Organometallic Complexes</h1>. [Doctoral Dissertation]. University of Notre Dame; 2013. Available from: https://curate.nd.edu/show/m326m041v0z


University of Notre Dame

7. Prasad Sarangapani. Experimental Investigation of Spatially Heterogeneous Dynamics in Dense Colloidal Liquids</h1>.

Degree: PhD, Chemical Engineering, 2010, University of Notre Dame

  Despite decades of research, the origins of spatially heterogeneous dynamics in proximity to the glass transition as well as the length scales associated with… (more)

Subjects/Keywords: colloid physics; confinement; glass transition; colloidal gelation

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APA (6th Edition):

Sarangapani, P. (2010). Experimental Investigation of Spatially Heterogeneous Dynamics in Dense Colloidal Liquids</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/v979v121868

Chicago Manual of Style (16th Edition):

Sarangapani, Prasad. “Experimental Investigation of Spatially Heterogeneous Dynamics in Dense Colloidal Liquids</h1>.” 2010. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/v979v121868.

MLA Handbook (7th Edition):

Sarangapani, Prasad. “Experimental Investigation of Spatially Heterogeneous Dynamics in Dense Colloidal Liquids</h1>.” 2010. Web. 30 May 2020.

Vancouver:

Sarangapani P. Experimental Investigation of Spatially Heterogeneous Dynamics in Dense Colloidal Liquids</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2010. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/v979v121868.

Council of Science Editors:

Sarangapani P. Experimental Investigation of Spatially Heterogeneous Dynamics in Dense Colloidal Liquids</h1>. [Doctoral Dissertation]. University of Notre Dame; 2010. Available from: https://curate.nd.edu/show/v979v121868


University of Notre Dame

8. Hristina A Staleva. Transient Absorption Studies of Single Metal Nanoparticles</h1>.

Degree: PhD, Chemistry and Biochemistry, 2009, University of Notre Dame

  The vibrational response from single silver nanocubes and nanowires to ultrafast laser induced heating is studied using transient absorption spectroscopy. Modulations due to coherent… (more)

Subjects/Keywords: femtosecond; transent absorption spectroscopy; metal nanoparticles; ultrafast dynamics

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APA (6th Edition):

Staleva, H. A. (2009). Transient Absorption Studies of Single Metal Nanoparticles</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/gx41mg76w9d

Chicago Manual of Style (16th Edition):

Staleva, Hristina A. “Transient Absorption Studies of Single Metal Nanoparticles</h1>.” 2009. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/gx41mg76w9d.

MLA Handbook (7th Edition):

Staleva, Hristina A. “Transient Absorption Studies of Single Metal Nanoparticles</h1>.” 2009. Web. 30 May 2020.

Vancouver:

Staleva HA. Transient Absorption Studies of Single Metal Nanoparticles</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2009. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/gx41mg76w9d.

Council of Science Editors:

Staleva HA. Transient Absorption Studies of Single Metal Nanoparticles</h1>. [Doctoral Dissertation]. University of Notre Dame; 2009. Available from: https://curate.nd.edu/show/gx41mg76w9d


University of Notre Dame

9. Jason M. Bray. Adsorbate Coverage Dependence in Heterogeneous Catalysis: Kinetics of Oxygen Adsorption on Platinum Surfaces from First Principles</h1>.

Degree: PhD, Chemical Engineering, 2013, University of Notre Dame

  The rational design of more versatile, selective, and durable catalysts relies on the ability to both understand the chemistry of existing catalysts and predict… (more)

Subjects/Keywords: catalytic oxidation; platinum; first principles; adsorption; heterogeneous catalysis; computational catalysis

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APA (6th Edition):

Bray, J. M. (2013). Adsorbate Coverage Dependence in Heterogeneous Catalysis: Kinetics of Oxygen Adsorption on Platinum Surfaces from First Principles</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/r781wd39k72

Chicago Manual of Style (16th Edition):

Bray, Jason M.. “Adsorbate Coverage Dependence in Heterogeneous Catalysis: Kinetics of Oxygen Adsorption on Platinum Surfaces from First Principles</h1>.” 2013. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/r781wd39k72.

MLA Handbook (7th Edition):

Bray, Jason M.. “Adsorbate Coverage Dependence in Heterogeneous Catalysis: Kinetics of Oxygen Adsorption on Platinum Surfaces from First Principles</h1>.” 2013. Web. 30 May 2020.

Vancouver:

Bray JM. Adsorbate Coverage Dependence in Heterogeneous Catalysis: Kinetics of Oxygen Adsorption on Platinum Surfaces from First Principles</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2013. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/r781wd39k72.

Council of Science Editors:

Bray JM. Adsorbate Coverage Dependence in Heterogeneous Catalysis: Kinetics of Oxygen Adsorption on Platinum Surfaces from First Principles</h1>. [Doctoral Dissertation]. University of Notre Dame; 2013. Available from: https://curate.nd.edu/show/r781wd39k72


University of Notre Dame

10. Brandon Edward Haines. Computational Studies on the Mechanism of HMG-CoA Reductase and the Grignard SRN1 Reaction</h1>.

Degree: PhD, Chemistry and Biochemistry, 2014, University of Notre Dame

  HMG-CoA reductase catalyzes the four-electron reduction of HMG-CoA to mevalonate in the biosynthetic pathway for cholesterol. The enzyme is of considerable biomedical relevance because… (more)

Subjects/Keywords: computational chemistry; Q2MM; SRN1 reaction; HMG-CoA reductase; hydride transfer reaction; transition state force field

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APA (6th Edition):

Haines, B. E. (2014). Computational Studies on the Mechanism of HMG-CoA Reductase and the Grignard SRN1 Reaction</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/3484zg66p0s

Chicago Manual of Style (16th Edition):

Haines, Brandon Edward. “Computational Studies on the Mechanism of HMG-CoA Reductase and the Grignard SRN1 Reaction</h1>.” 2014. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/3484zg66p0s.

MLA Handbook (7th Edition):

Haines, Brandon Edward. “Computational Studies on the Mechanism of HMG-CoA Reductase and the Grignard SRN1 Reaction</h1>.” 2014. Web. 30 May 2020.

Vancouver:

Haines BE. Computational Studies on the Mechanism of HMG-CoA Reductase and the Grignard SRN1 Reaction</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2014. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/3484zg66p0s.

Council of Science Editors:

Haines BE. Computational Studies on the Mechanism of HMG-CoA Reductase and the Grignard SRN1 Reaction</h1>. [Doctoral Dissertation]. University of Notre Dame; 2014. Available from: https://curate.nd.edu/show/3484zg66p0s


University of Notre Dame

11. Mary Caitlin Sherman. Nonadiabatic Dynamics and Path Sampling Methods: A New Perspective on the Simulation of Charge Transfer Reactions in the Condensed Phase</h1>.

Degree: PhD, Chemistry and Biochemistry, 2015, University of Notre Dame

  Condensed phase charge transfer mechanisms control prominent reactions in all branches of chemistry, physics, and biology. The prevalence of such reactions provides great motivation… (more)

Subjects/Keywords: surface hopping; charge transfer; nonadiabatic dynamics; transition path sampling

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APA (6th Edition):

Sherman, M. C. (2015). Nonadiabatic Dynamics and Path Sampling Methods: A New Perspective on the Simulation of Charge Transfer Reactions in the Condensed Phase</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/0c483j34w7d

Chicago Manual of Style (16th Edition):

Sherman, Mary Caitlin. “Nonadiabatic Dynamics and Path Sampling Methods: A New Perspective on the Simulation of Charge Transfer Reactions in the Condensed Phase</h1>.” 2015. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/0c483j34w7d.

MLA Handbook (7th Edition):

Sherman, Mary Caitlin. “Nonadiabatic Dynamics and Path Sampling Methods: A New Perspective on the Simulation of Charge Transfer Reactions in the Condensed Phase</h1>.” 2015. Web. 30 May 2020.

Vancouver:

Sherman MC. Nonadiabatic Dynamics and Path Sampling Methods: A New Perspective on the Simulation of Charge Transfer Reactions in the Condensed Phase</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2015. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/0c483j34w7d.

Council of Science Editors:

Sherman MC. Nonadiabatic Dynamics and Path Sampling Methods: A New Perspective on the Simulation of Charge Transfer Reactions in the Condensed Phase</h1>. [Doctoral Dissertation]. University of Notre Dame; 2015. Available from: https://curate.nd.edu/show/0c483j34w7d


University of Notre Dame

12. Surya Prakash Tiwari. Thermodynamics and Speciation of Actinide Materials in the Condensed Phase using Atomistic Simulations</h1>.

Degree: PhD, Chemical and Biomolecular Engineering, 2015, University of Notre Dame

  Actinide materials are central to the fission-based nuclear energy systems. The challenges with the nuclear energy generation are the safety of nuclear power plants,… (more)

Subjects/Keywords: Molecular dynamics; Simulation; Actinides; ab-initio; Actinyl ion, uranyl ion, neptunyl ion, plutonyl ion, americyl ion; Quantum-mechanical; Force field parameters development; Computation; Aqueous phase; Stability constants calculation; Uranium, Neptunium, Plutonium, Americium; Speciation; exchange mechanisms: Associative, dissociative; Condensed phase calculation of dynamics, hydration free energy, structural properties; Nano-scale clusters, Nanoclusters

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APA (6th Edition):

Tiwari, S. P. (2015). Thermodynamics and Speciation of Actinide Materials in the Condensed Phase using Atomistic Simulations</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/6969z031p2d

Chicago Manual of Style (16th Edition):

Tiwari, Surya Prakash. “Thermodynamics and Speciation of Actinide Materials in the Condensed Phase using Atomistic Simulations</h1>.” 2015. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/6969z031p2d.

MLA Handbook (7th Edition):

Tiwari, Surya Prakash. “Thermodynamics and Speciation of Actinide Materials in the Condensed Phase using Atomistic Simulations</h1>.” 2015. Web. 30 May 2020.

Vancouver:

Tiwari SP. Thermodynamics and Speciation of Actinide Materials in the Condensed Phase using Atomistic Simulations</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2015. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/6969z031p2d.

Council of Science Editors:

Tiwari SP. Thermodynamics and Speciation of Actinide Materials in the Condensed Phase using Atomistic Simulations</h1>. [Doctoral Dissertation]. University of Notre Dame; 2015. Available from: https://curate.nd.edu/show/6969z031p2d


University of Notre Dame

13. Li Zeng. Energy and Charge Transfer of Hyperthermal-Energy Heavy Ions Scattering on Target Surfaces with Low Atomic Mass</h1>.

Degree: PhD, Chemistry and Biochemistry, 2012, University of Notre Dame

  Limited information is available on the scattering dynamics of heavy projectiles from a surface composed of light atoms, especially in the hyperthermal energy regime,… (more)

Subjects/Keywords: dynamic surface corrugation; polar velocity map; AES; LEED

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APA (6th Edition):

Zeng, L. (2012). Energy and Charge Transfer of Hyperthermal-Energy Heavy Ions Scattering on Target Surfaces with Low Atomic Mass</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/n870zp4165q

Chicago Manual of Style (16th Edition):

Zeng, Li. “Energy and Charge Transfer of Hyperthermal-Energy Heavy Ions Scattering on Target Surfaces with Low Atomic Mass</h1>.” 2012. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/n870zp4165q.

MLA Handbook (7th Edition):

Zeng, Li. “Energy and Charge Transfer of Hyperthermal-Energy Heavy Ions Scattering on Target Surfaces with Low Atomic Mass</h1>.” 2012. Web. 30 May 2020.

Vancouver:

Zeng L. Energy and Charge Transfer of Hyperthermal-Energy Heavy Ions Scattering on Target Surfaces with Low Atomic Mass</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2012. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/n870zp4165q.

Council of Science Editors:

Zeng L. Energy and Charge Transfer of Hyperthermal-Energy Heavy Ions Scattering on Target Surfaces with Low Atomic Mass</h1>. [Doctoral Dissertation]. University of Notre Dame; 2012. Available from: https://curate.nd.edu/show/n870zp4165q


University of Notre Dame

14. Danielle Marie McDermott. Pattern Formation in Micro and Nanosystems</h1>.

Degree: PhD, Physics, 2014, University of Notre Dame

  Part I: We describe aspects of metal-semiconductor bonding in gold-linked Ge6 cages in gas phase. Using total energy calculations and short molecular dynamics simulations,… (more)

Subjects/Keywords: Condensed Matter Physics; Germanium; aColloids; Statistical Mechanics; Nanoparticles; Eutectic; 2D Systems; Gold

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APA (6th Edition):

McDermott, D. M. (2014). Pattern Formation in Micro and Nanosystems</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/qv33rv06f8k

Chicago Manual of Style (16th Edition):

McDermott, Danielle Marie. “Pattern Formation in Micro and Nanosystems</h1>.” 2014. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/qv33rv06f8k.

MLA Handbook (7th Edition):

McDermott, Danielle Marie. “Pattern Formation in Micro and Nanosystems</h1>.” 2014. Web. 30 May 2020.

Vancouver:

McDermott DM. Pattern Formation in Micro and Nanosystems</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2014. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/qv33rv06f8k.

Council of Science Editors:

McDermott DM. Pattern Formation in Micro and Nanosystems</h1>. [Doctoral Dissertation]. University of Notre Dame; 2014. Available from: https://curate.nd.edu/show/qv33rv06f8k


University of Notre Dame

15. Yang Zheng. Size-Dependent Cutoff Methods for Molecular Dynamics</h1>.

Degree: MS, Chemistry and Biochemistry, 2006, University of Notre Dame

  In a typical biological system studied using computer simulations, a few large solute molecules are scattered in a bath of tiny solvent molecules. In… (more)

Subjects/Keywords: Molecular Dynamics Simulation; Cutoff Methods; Size-dependent

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APA (6th Edition):

Zheng, Y. (2006). Size-Dependent Cutoff Methods for Molecular Dynamics</h1>. (Masters Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/zp38w952r2c

Chicago Manual of Style (16th Edition):

Zheng, Yang. “Size-Dependent Cutoff Methods for Molecular Dynamics</h1>.” 2006. Masters Thesis, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/zp38w952r2c.

MLA Handbook (7th Edition):

Zheng, Yang. “Size-Dependent Cutoff Methods for Molecular Dynamics</h1>.” 2006. Web. 30 May 2020.

Vancouver:

Zheng Y. Size-Dependent Cutoff Methods for Molecular Dynamics</h1>. [Internet] [Masters thesis]. University of Notre Dame; 2006. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/zp38w952r2c.

Council of Science Editors:

Zheng Y. Size-Dependent Cutoff Methods for Molecular Dynamics</h1>. [Masters Thesis]. University of Notre Dame; 2006. Available from: https://curate.nd.edu/show/zp38w952r2c


University of Notre Dame

16. Xuan Wang. Electronic Dephasing in Bimetallic Gold-Silver Nanoparticles Examined by Single Particle Spectroscopy</h1>.

Degree: MS, Chemistry and Biochemistry, 2005, University of Notre Dame

  The scattering spectra of single gold, silver, bimetallic gold-silver particles (both core-shell and alloyed) were recorded by dark field microscopy. The results show that… (more)

Subjects/Keywords: Nanoparticles; Single Particle Spectroscopy

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APA (6th Edition):

Wang, X. (2005). Electronic Dephasing in Bimetallic Gold-Silver Nanoparticles Examined by Single Particle Spectroscopy</h1>. (Masters Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/7s75db80t8h

Chicago Manual of Style (16th Edition):

Wang, Xuan. “Electronic Dephasing in Bimetallic Gold-Silver Nanoparticles Examined by Single Particle Spectroscopy</h1>.” 2005. Masters Thesis, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/7s75db80t8h.

MLA Handbook (7th Edition):

Wang, Xuan. “Electronic Dephasing in Bimetallic Gold-Silver Nanoparticles Examined by Single Particle Spectroscopy</h1>.” 2005. Web. 30 May 2020.

Vancouver:

Wang X. Electronic Dephasing in Bimetallic Gold-Silver Nanoparticles Examined by Single Particle Spectroscopy</h1>. [Internet] [Masters thesis]. University of Notre Dame; 2005. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/7s75db80t8h.

Council of Science Editors:

Wang X. Electronic Dephasing in Bimetallic Gold-Silver Nanoparticles Examined by Single Particle Spectroscopy</h1>. [Masters Thesis]. University of Notre Dame; 2005. Available from: https://curate.nd.edu/show/7s75db80t8h


University of Notre Dame

17. Kyle Daily. Size-Dependent Cutoff Methods: A Statistical, Dynamic and Structural Comparison</h1>.

Degree: MS, Chemistry and Biochemistry, 2006, University of Notre Dame

  The new MAX and MIX cutoff methods are compared to the traditional cutoff method, in order to study what affects these new methods have… (more)

Subjects/Keywords: lennard-jones; mix; max; dependent; size; gay-berne; cutoff

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APA (6th Edition):

Daily, K. (2006). Size-Dependent Cutoff Methods: A Statistical, Dynamic and Structural Comparison</h1>. (Masters Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/k6439z92c1n

Chicago Manual of Style (16th Edition):

Daily, Kyle. “Size-Dependent Cutoff Methods: A Statistical, Dynamic and Structural Comparison</h1>.” 2006. Masters Thesis, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/k6439z92c1n.

MLA Handbook (7th Edition):

Daily, Kyle. “Size-Dependent Cutoff Methods: A Statistical, Dynamic and Structural Comparison</h1>.” 2006. Web. 30 May 2020.

Vancouver:

Daily K. Size-Dependent Cutoff Methods: A Statistical, Dynamic and Structural Comparison</h1>. [Internet] [Masters thesis]. University of Notre Dame; 2006. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/k6439z92c1n.

Council of Science Editors:

Daily K. Size-Dependent Cutoff Methods: A Statistical, Dynamic and Structural Comparison</h1>. [Masters Thesis]. University of Notre Dame; 2006. Available from: https://curate.nd.edu/show/k6439z92c1n


University of Notre Dame

18. Song Guo. Scanning Tunneling Microscopy Studies of Dinuclear Organometallic Molecules on Au(111)</h1>.

Degree: PhD, Chemistry and Biochemistry, 2008, University of Notre Dame

  Devices built from quantum-dot cellular automata (QCA) use cells with bistable charge configurations to represent binary information. Coulomb interactions between cells allow the state… (more)

Subjects/Keywords: pulse deposition

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APA (6th Edition):

Guo, S. (2008). Scanning Tunneling Microscopy Studies of Dinuclear Organometallic Molecules on Au(111)</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/f7623b6167d

Chicago Manual of Style (16th Edition):

Guo, Song. “Scanning Tunneling Microscopy Studies of Dinuclear Organometallic Molecules on Au(111)</h1>.” 2008. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/f7623b6167d.

MLA Handbook (7th Edition):

Guo, Song. “Scanning Tunneling Microscopy Studies of Dinuclear Organometallic Molecules on Au(111)</h1>.” 2008. Web. 30 May 2020.

Vancouver:

Guo S. Scanning Tunneling Microscopy Studies of Dinuclear Organometallic Molecules on Au(111)</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2008. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/f7623b6167d.

Council of Science Editors:

Guo S. Scanning Tunneling Microscopy Studies of Dinuclear Organometallic Molecules on Au(111)</h1>. [Doctoral Dissertation]. University of Notre Dame; 2008. Available from: https://curate.nd.edu/show/f7623b6167d


University of Notre Dame

19. Min Hu. Ultrafast Spectroscopic Studies of Metal Nanoparticles</h1>.

Degree: PhD, Chemistry and Biochemistry, 2005, University of Notre Dame

  An important aim of nanoparticle research is to understand how the properties of materials depend on their size and shape. In this thesis, time-resolved… (more)

Subjects/Keywords: time-resolved spectroscopy; Metal nanoparticle; vibrational mode; elastic property

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APA (6th Edition):

Hu, M. (2005). Ultrafast Spectroscopic Studies of Metal Nanoparticles</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/9c67wm13943

Chicago Manual of Style (16th Edition):

Hu, Min. “Ultrafast Spectroscopic Studies of Metal Nanoparticles</h1>.” 2005. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/9c67wm13943.

MLA Handbook (7th Edition):

Hu, Min. “Ultrafast Spectroscopic Studies of Metal Nanoparticles</h1>.” 2005. Web. 30 May 2020.

Vancouver:

Hu M. Ultrafast Spectroscopic Studies of Metal Nanoparticles</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2005. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/9c67wm13943.

Council of Science Editors:

Hu M. Ultrafast Spectroscopic Studies of Metal Nanoparticles</h1>. [Doctoral Dissertation]. University of Notre Dame; 2005. Available from: https://curate.nd.edu/show/9c67wm13943


University of Notre Dame

20. Xiangdong Qin. Reaction of Hyperthermal Oxygen Ions with Self-Assembled Monolayers and Silicon Oxide Thin Films</h1>.

Degree: PhD, Chemistry and Biochemistry, 2005, University of Notre Dame

  In order to understand the degradation pathways suffered by protective coatings and polymeric satellite materials in the low-earth orbit (LEO) space environment, reactions of… (more)

Subjects/Keywords: ion beam oxidation; ion-induced damage

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APA (6th Edition):

Qin, X. (2005). Reaction of Hyperthermal Oxygen Ions with Self-Assembled Monolayers and Silicon Oxide Thin Films</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/1v53jw84256

Chicago Manual of Style (16th Edition):

Qin, Xiangdong. “Reaction of Hyperthermal Oxygen Ions with Self-Assembled Monolayers and Silicon Oxide Thin Films</h1>.” 2005. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/1v53jw84256.

MLA Handbook (7th Edition):

Qin, Xiangdong. “Reaction of Hyperthermal Oxygen Ions with Self-Assembled Monolayers and Silicon Oxide Thin Films</h1>.” 2005. Web. 30 May 2020.

Vancouver:

Qin X. Reaction of Hyperthermal Oxygen Ions with Self-Assembled Monolayers and Silicon Oxide Thin Films</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2005. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/1v53jw84256.

Council of Science Editors:

Qin X. Reaction of Hyperthermal Oxygen Ions with Self-Assembled Monolayers and Silicon Oxide Thin Films</h1>. [Doctoral Dissertation]. University of Notre Dame; 2005. Available from: https://curate.nd.edu/show/1v53jw84256


University of Notre Dame

21. Teng Lin. Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>.

Degree: PhD, Chemistry and Biochemistry, 2006, University of Notre Dame

  As a rapidly expanding interdisciplinary science bridging physics, chemistry and biology, the study of soft condensed matter involves the kinetics, dynamics and geometric structures… (more)

Subjects/Keywords: phospholipid bilayers; Langevin dynamics; liquid crystals; hydrodynamics; molecular dynamics; rigid body

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APA (6th Edition):

Lin, T. (2006). Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/qb98mc9032m

Chicago Manual of Style (16th Edition):

Lin, Teng. “Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>.” 2006. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/qb98mc9032m.

MLA Handbook (7th Edition):

Lin, Teng. “Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>.” 2006. Web. 30 May 2020.

Vancouver:

Lin T. Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2006. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/qb98mc9032m.

Council of Science Editors:

Lin T. Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>. [Doctoral Dissertation]. University of Notre Dame; 2006. Available from: https://curate.nd.edu/show/qb98mc9032m


University of Notre Dame

22. Qun Ma. Novel Multiscale Algorithms for Molecular Dynamics</h1>.

Degree: PhD, Computer Science and Engineering, 2003, University of Notre Dame

  In post-genomic computational biology and bioinformatics, long simulations of the dynamics of molecular systems, particularly biological molecules such as proteins and DNA, require advances… (more)

Subjects/Keywords: KAM theory; mollified Impulse method; nonlinear instability; targeted Langevin stabilization; long molecular dynamics simulations; multiple time stepping; Verlet-I/r-RESPA/Impulse

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APA (6th Edition):

Ma, Q. (2003). Novel Multiscale Algorithms for Molecular Dynamics</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/4q77fq99533

Chicago Manual of Style (16th Edition):

Ma, Qun. “Novel Multiscale Algorithms for Molecular Dynamics</h1>.” 2003. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/4q77fq99533.

MLA Handbook (7th Edition):

Ma, Qun. “Novel Multiscale Algorithms for Molecular Dynamics</h1>.” 2003. Web. 30 May 2020.

Vancouver:

Ma Q. Novel Multiscale Algorithms for Molecular Dynamics</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2003. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/4q77fq99533.

Council of Science Editors:

Ma Q. Novel Multiscale Algorithms for Molecular Dynamics</h1>. [Doctoral Dissertation]. University of Notre Dame; 2003. Available from: https://curate.nd.edu/show/4q77fq99533


University of Notre Dame

23. Christopher Joseph Fennell. Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>.

Degree: PhD, Chemistry and Biochemistry, 2006, University of Notre Dame

  This dissertation comprises a body of research in the field of classical molecular simulations, with particular emphasis placed on the proper depiction of water.… (more)

Subjects/Keywords: molecular dynamics; computer simulations; water; ice polymorphs; electrostatic corrections

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APA (6th Edition):

Fennell, C. J. (2006). Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/fx719k4450v

Chicago Manual of Style (16th Edition):

Fennell, Christopher Joseph. “Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>.” 2006. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/fx719k4450v.

MLA Handbook (7th Edition):

Fennell, Christopher Joseph. “Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>.” 2006. Web. 30 May 2020.

Vancouver:

Fennell CJ. Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2006. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/fx719k4450v.

Council of Science Editors:

Fennell CJ. Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>. [Doctoral Dissertation]. University of Notre Dame; 2006. Available from: https://curate.nd.edu/show/fx719k4450v


University of Notre Dame

24. Ivan Gregoretti. Modeling Microtubule Dynamic Instability</h1>.

Degree: PhD, Chemistry and Biochemistry, 2007, University of Notre Dame

  Microtubules are non-covalent polymers important for many processes such as vesicle trafficking and establishment of cell polarity and essential for cell division. A key… (more)

Subjects/Keywords: dynamic instability; microtubule dynamics; stochastic modeling

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APA (6th Edition):

Gregoretti, I. (2007). Modeling Microtubule Dynamic Instability</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/fn106w94b0n

Chicago Manual of Style (16th Edition):

Gregoretti, Ivan. “Modeling Microtubule Dynamic Instability</h1>.” 2007. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/fn106w94b0n.

MLA Handbook (7th Edition):

Gregoretti, Ivan. “Modeling Microtubule Dynamic Instability</h1>.” 2007. Web. 30 May 2020.

Vancouver:

Gregoretti I. Modeling Microtubule Dynamic Instability</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2007. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/fn106w94b0n.

Council of Science Editors:

Gregoretti I. Modeling Microtubule Dynamic Instability</h1>. [Doctoral Dissertation]. University of Notre Dame; 2007. Available from: https://curate.nd.edu/show/fn106w94b0n


University of Notre Dame

25. Scott S Hampton. An Analysis of Shadow Hybrid Monte Carlo Methods</h1>.

Degree: PhD, Computer Science and Engineering, 2007, University of Notre Dame

  Hybrid Monte Carlo (HMC) is a rigorous sampling method that uses molecular dynamics (MD) as a global Monte Carlo move to search the phase… (more)

Subjects/Keywords: Hybrid Monte Carlo; Molecular Dynamics; Shadow Hamiltonian; Simulation

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APA (6th Edition):

Hampton, S. S. (2007). An Analysis of Shadow Hybrid Monte Carlo Methods</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/41687h1664c

Chicago Manual of Style (16th Edition):

Hampton, Scott S. “An Analysis of Shadow Hybrid Monte Carlo Methods</h1>.” 2007. Doctoral Dissertation, University of Notre Dame. Accessed May 30, 2020. https://curate.nd.edu/show/41687h1664c.

MLA Handbook (7th Edition):

Hampton, Scott S. “An Analysis of Shadow Hybrid Monte Carlo Methods</h1>.” 2007. Web. 30 May 2020.

Vancouver:

Hampton SS. An Analysis of Shadow Hybrid Monte Carlo Methods</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2007. [cited 2020 May 30]. Available from: https://curate.nd.edu/show/41687h1664c.

Council of Science Editors:

Hampton SS. An Analysis of Shadow Hybrid Monte Carlo Methods</h1>. [Doctoral Dissertation]. University of Notre Dame; 2007. Available from: https://curate.nd.edu/show/41687h1664c

.