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You searched for +publisher:"University of Florida" +contributor:("Deumens, Erik"). Showing records 1 – 26 of 26 total matches.

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University of Florida

1. Yang, Junmin. The Design and Implementation of Server-Side IO Optimization in ACES4.

Degree: MS, Computer Science - Computer and Information Science and Engineering, 2015, University of Florida

The increasing gap between the performance of computations and Input/Output (IO) in clusters has led to many studies on how to avoid the delay and impact of IO Advisors/Committee Members: SANDERS,BEVERLY A (committee chair), DEUMENS,ERIK (committee member).

Subjects/Keywords: Algorithms; Bandwidth; Caching; Chemicals; Data distribution; End effectors; Experimental results; Input output; International conferences; Stripes; aces4  – parallelio  – parallelprogramming  – prefetching  – programanalysis

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APA (6th Edition):

Yang, J. (2015). The Design and Implementation of Server-Side IO Optimization in ACES4. (Masters Thesis). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0048899

Chicago Manual of Style (16th Edition):

Yang, Junmin. “The Design and Implementation of Server-Side IO Optimization in ACES4.” 2015. Masters Thesis, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0048899.

MLA Handbook (7th Edition):

Yang, Junmin. “The Design and Implementation of Server-Side IO Optimization in ACES4.” 2015. Web. 17 Aug 2019.

Vancouver:

Yang J. The Design and Implementation of Server-Side IO Optimization in ACES4. [Internet] [Masters thesis]. University of Florida; 2015. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0048899.

Council of Science Editors:

Yang J. The Design and Implementation of Server-Side IO Optimization in ACES4. [Masters Thesis]. University of Florida; 2015. Available from: http://ufdc.ufl.edu/UFE0048899


University of Florida

2. Hopkins, Chad W. Optimization of Computational Chemistry Techniques.

Degree: PhD, Physics, 2017, University of Florida

 This document presents my work in the field of computational physical chemistry in the Roitberg group on a variety of projects that all have the… (more)

Subjects/Keywords: dihedrals  – gpu  – parameterization  – qmmm

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APA (6th Edition):

Hopkins, C. W. (2017). Optimization of Computational Chemistry Techniques. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0050654

Chicago Manual of Style (16th Edition):

Hopkins, Chad W. “Optimization of Computational Chemistry Techniques.” 2017. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0050654.

MLA Handbook (7th Edition):

Hopkins, Chad W. “Optimization of Computational Chemistry Techniques.” 2017. Web. 17 Aug 2019.

Vancouver:

Hopkins CW. Optimization of Computational Chemistry Techniques. [Internet] [Doctoral dissertation]. University of Florida; 2017. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0050654.

Council of Science Editors:

Hopkins CW. Optimization of Computational Chemistry Techniques. [Doctoral Dissertation]. University of Florida; 2017. Available from: http://ufdc.ufl.edu/UFE0050654


University of Florida

3. Verma,Prakash. Increasing the Applicability of Density Functional Theory.

Degree: PhD, Chemistry, 2011, University of Florida

 According to density functional theory(DFT), the density is a sufficient variable for the description of degenerate or non-degenerate ground state of molecules. The density is… (more)

Subjects/Keywords: Approximation; Density functional theory; Eigenvalues; Electrons; Energy; Flux density; Ion density; Ionization; Orbitals; Particle density; bartlett  – dft  – non  – oep  – rpa

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APA (6th Edition):

Verma,Prakash. (2011). Increasing the Applicability of Density Functional Theory. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0042848

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Chicago Manual of Style (16th Edition):

Verma,Prakash. “Increasing the Applicability of Density Functional Theory.” 2011. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0042848.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

MLA Handbook (7th Edition):

Verma,Prakash. “Increasing the Applicability of Density Functional Theory.” 2011. Web. 17 Aug 2019.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Vancouver:

Verma,Prakash. Increasing the Applicability of Density Functional Theory. [Internet] [Doctoral dissertation]. University of Florida; 2011. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0042848.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Council of Science Editors:

Verma,Prakash. Increasing the Applicability of Density Functional Theory. [Doctoral Dissertation]. University of Florida; 2011. Available from: http://ufdc.ufl.edu/UFE0042848

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete


University of Florida

4. Watson, Thomas J Jr. Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations.

Degree: PhD, Chemistry, 2012, University of Florida

 The most general methods in electronic structure theory, capable of attaining chemical accuracy, are  coupled cluster (CC) methods.  Unfortunately, the ``gold-standard'', CCSD(T), formally scales as… (more)

Subjects/Keywords: Approximation; Electrons; Energy; Ground state; Ionization; Molecules; Nucleobases; Orbitals; Oscillator strengths; Symmetry; algorithms  – coupled-cluster  – parallel-implementation  – perturbation-theory  – quantum-chemistry

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APA (6th Edition):

Watson, T. J. J. (2012). Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0044477

Chicago Manual of Style (16th Edition):

Watson, Thomas J Jr. “Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations.” 2012. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0044477.

MLA Handbook (7th Edition):

Watson, Thomas J Jr. “Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations.” 2012. Web. 17 Aug 2019.

Vancouver:

Watson TJJ. Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations. [Internet] [Doctoral dissertation]. University of Florida; 2012. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0044477.

Council of Science Editors:

Watson TJJ. Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations. [Doctoral Dissertation]. University of Florida; 2012. Available from: http://ufdc.ufl.edu/UFE0044477


University of Florida

5. Rishi, Varun Kumar. In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios.

Degree: PhD, Chemistry, 2017, University of Florida

 Coupled Cluster methods provide the most accurate route to the solution of the Schrodinger equation for molecular systems. Their advantage over other quantum chemical methods… (more)

Subjects/Keywords: coupled-cluster  – distinguishable-cluster  – eom-dcsd  – eom-pccsd

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APA (6th Edition):

Rishi, V. K. (2017). In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0050867

Chicago Manual of Style (16th Edition):

Rishi, Varun Kumar. “In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios.” 2017. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0050867.

MLA Handbook (7th Edition):

Rishi, Varun Kumar. “In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios.” 2017. Web. 17 Aug 2019.

Vancouver:

Rishi VK. In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios. [Internet] [Doctoral dissertation]. University of Florida; 2017. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0050867.

Council of Science Editors:

Rishi VK. In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios. [Doctoral Dissertation]. University of Florida; 2017. Available from: http://ufdc.ufl.edu/UFE0050867


University of Florida

6. Hayik, Seth. Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening.

Degree: PhD, Chemistry, 2009, University of Florida

 Computational methods have been successfully used to speed the drug discovery process and to provide a more robust search of chemical space for new drug… (more)

Subjects/Keywords: Active sites; Atoms; Docking; Docks; Entropy; Free energy; Ligands; Molecules; Solvation; Solvents; amber, autodock, binding, dock, qm, qmmm, screening, semiempirical, virtual

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APA (6th Edition):

Hayik, S. (2009). Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0024194

Chicago Manual of Style (16th Edition):

Hayik, Seth. “Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening.” 2009. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0024194.

MLA Handbook (7th Edition):

Hayik, Seth. “Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening.” 2009. Web. 17 Aug 2019.

Vancouver:

Hayik S. Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening. [Internet] [Doctoral dissertation]. University of Florida; 2009. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0024194.

Council of Science Editors:

Hayik S. Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening. [Doctoral Dissertation]. University of Florida; 2009. Available from: http://ufdc.ufl.edu/UFE0024194


University of Florida

7. Choi, Jinmyung. Random Matrix Ensembles with Soft-Confinement Potential.

Degree: PhD, Physics, 2010, University of Florida

 In this work, we study invariant-class of random matrix ensembles characterized by the asymptotic logarithmic soft-confinement potential, named lambda-ensembles. The suggestion is inspired by the… (more)

Subjects/Keywords: Correlations; Eigenvalues; Matrices; Natural logarithms; Polynomials; Sine function; Spectral energy distribution; Statistical discrepancies; Statistics; Universality

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APA (6th Edition):

Choi, J. (2010). Random Matrix Ensembles with Soft-Confinement Potential. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0041528

Chicago Manual of Style (16th Edition):

Choi, Jinmyung. “Random Matrix Ensembles with Soft-Confinement Potential.” 2010. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0041528.

MLA Handbook (7th Edition):

Choi, Jinmyung. “Random Matrix Ensembles with Soft-Confinement Potential.” 2010. Web. 17 Aug 2019.

Vancouver:

Choi J. Random Matrix Ensembles with Soft-Confinement Potential. [Internet] [Doctoral dissertation]. University of Florida; 2010. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0041528.

Council of Science Editors:

Choi J. Random Matrix Ensembles with Soft-Confinement Potential. [Doctoral Dissertation]. University of Florida; 2010. Available from: http://ufdc.ufl.edu/UFE0041528


University of Florida

8. Hall, Benjamin T. Nuclear Wave Packet Dynamics on Folded Effective-Potential Surfaces.

Degree: PhD, Physics, 2011, University of Florida

 A perennial problem in quantum scattering calculations is reducing the 3N degrees of freedom (three for each atom or electron present) to a more computationally… (more)

Subjects/Keywords: Approximation; Coordinate systems; Electronics; Electrons; Energy; Momentum; Potential energy; Trajectories; Wave functions; Wave packets; scattering  – schrodinger  – wavepacket

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APA (6th Edition):

Hall, B. T. (2011). Nuclear Wave Packet Dynamics on Folded Effective-Potential Surfaces. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0043613

Chicago Manual of Style (16th Edition):

Hall, Benjamin T. “Nuclear Wave Packet Dynamics on Folded Effective-Potential Surfaces.” 2011. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0043613.

MLA Handbook (7th Edition):

Hall, Benjamin T. “Nuclear Wave Packet Dynamics on Folded Effective-Potential Surfaces.” 2011. Web. 17 Aug 2019.

Vancouver:

Hall BT. Nuclear Wave Packet Dynamics on Folded Effective-Potential Surfaces. [Internet] [Doctoral dissertation]. University of Florida; 2011. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0043613.

Council of Science Editors:

Hall BT. Nuclear Wave Packet Dynamics on Folded Effective-Potential Surfaces. [Doctoral Dissertation]. University of Florida; 2011. Available from: http://ufdc.ufl.edu/UFE0043613


University of Florida

9. Yang,Yue. computational modelling and simulation of prenyltransferase and corresponding prenylation.

Degree: PhD, Chemistry, 2011, University of Florida

 Nowadays, with the power of supercomputers, a lot of labor extensive work especially in scientific research can be accomplished efficiently. Such a good example is… (more)

Subjects/Keywords: Active sites; Atomic interactions; Atoms; Diphosphates; Enzymes; Free energy; Hydrogen bonds; Modeling; Molecules; Simulations; ftase  – ggtase  – md  – mechanistic  – nphb  – prenylation  – prenyltransferase

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APA (6th Edition):

Yang,Yue. (2011). computational modelling and simulation of prenyltransferase and corresponding prenylation. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0043320

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Chicago Manual of Style (16th Edition):

Yang,Yue. “computational modelling and simulation of prenyltransferase and corresponding prenylation.” 2011. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0043320.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

MLA Handbook (7th Edition):

Yang,Yue. “computational modelling and simulation of prenyltransferase and corresponding prenylation.” 2011. Web. 17 Aug 2019.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Vancouver:

Yang,Yue. computational modelling and simulation of prenyltransferase and corresponding prenylation. [Internet] [Doctoral dissertation]. University of Florida; 2011. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0043320.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Council of Science Editors:

Yang,Yue. computational modelling and simulation of prenyltransferase and corresponding prenylation. [Doctoral Dissertation]. University of Florida; 2011. Available from: http://ufdc.ufl.edu/UFE0043320

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete


University of Florida

10. Williams, Duane. Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems.

Degree: PhD, Chemistry, 2009, University of Florida

 The applicability of semiempirical quantum mechanical methods for the qualitative description NMR chemical shifts in biomolecules is presented. Full QM chemical shift calculations are performed… (more)

Subjects/Keywords: Atoms; Chemical equilibrium; Datasets; Electrons; Error rates; Fluorine; Geometry; Hydrogen; Molecules; Parameterization; am1, mndo, nmr, parameterization, pm3, quantum, semiempirical

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APA (6th Edition):

Williams, D. (2009). Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0024844

Chicago Manual of Style (16th Edition):

Williams, Duane. “Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems.” 2009. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0024844.

MLA Handbook (7th Edition):

Williams, Duane. “Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems.” 2009. Web. 17 Aug 2019.

Vancouver:

Williams D. Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems. [Internet] [Doctoral dissertation]. University of Florida; 2009. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0024844.

Council of Science Editors:

Williams D. Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems. [Doctoral Dissertation]. University of Florida; 2009. Available from: http://ufdc.ufl.edu/UFE0024844


University of Florida

11. Sabri Dashti, Danial. Developing and Optimizing the Replica Exchange-Based Free Energy Methods.

Degree: PhD, Physics, 2013, University of Florida

 In recent decades, by increasing the power of computers’ hardware and developing efficient algorithms, the study of large biomolecular systems has been facilitated. During my… (more)

Subjects/Keywords: Algorithms; Chemicals; Copyrights; Fees; Free energy; Information standards; Molecular dynamics; Print media; Professional certification; United States government publications; carlo  – dynamics  – exchange  – hamiltonian  – metropolis  – molecular  – monte  – optimization  – replica

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APA (6th Edition):

Sabri Dashti, D. (2013). Developing and Optimizing the Replica Exchange-Based Free Energy Methods. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0045878

Chicago Manual of Style (16th Edition):

Sabri Dashti, Danial. “Developing and Optimizing the Replica Exchange-Based Free Energy Methods.” 2013. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0045878.

MLA Handbook (7th Edition):

Sabri Dashti, Danial. “Developing and Optimizing the Replica Exchange-Based Free Energy Methods.” 2013. Web. 17 Aug 2019.

Vancouver:

Sabri Dashti D. Developing and Optimizing the Replica Exchange-Based Free Energy Methods. [Internet] [Doctoral dissertation]. University of Florida; 2013. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0045878.

Council of Science Editors:

Sabri Dashti D. Developing and Optimizing the Replica Exchange-Based Free Energy Methods. [Doctoral Dissertation]. University of Florida; 2013. Available from: http://ufdc.ufl.edu/UFE0045878


University of Florida

12. Faver, John C. Error Estimation in Biomolecular Modeling.

Degree: PhD, Chemistry, 2012, University of Florida

 Computational modeling of chemical processes is becoming an increasingly powerful means of gaining atomic-level insight that can help interpret, guide, or even predict outcomes of… (more)

Subjects/Keywords: Databases; Energy; Error rates; Estimation methods; Force field; Free energy; Ligands; Molecular interactions; Random errors; Systematic errors; biomolecular  – bsse  – chemistry  – computational  – design  – drug  – energy  – error  – estimation  – folding  – forcefields  – interaction  – modeling  – protein  – proteins  – quantum  – simulation

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APA (6th Edition):

Faver, J. C. (2012). Error Estimation in Biomolecular Modeling. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0044351

Chicago Manual of Style (16th Edition):

Faver, John C. “Error Estimation in Biomolecular Modeling.” 2012. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0044351.

MLA Handbook (7th Edition):

Faver, John C. “Error Estimation in Biomolecular Modeling.” 2012. Web. 17 Aug 2019.

Vancouver:

Faver JC. Error Estimation in Biomolecular Modeling. [Internet] [Doctoral dissertation]. University of Florida; 2012. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0044351.

Council of Science Editors:

Faver JC. Error Estimation in Biomolecular Modeling. [Doctoral Dissertation]. University of Florida; 2012. Available from: http://ufdc.ufl.edu/UFE0044351


University of Florida

13. Palma, Julio. Theoretical Investigations of Molecular Wires Electronic Spectra and Electron Transport.

Degree: PhD, Chemistry, 2009, University of Florida

 The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected… (more)

Subjects/Keywords: Absorption spectra; Chromophores; Dendrimers; Electronic structure; Electronics; Electrons; Energy; Lead; Molecules; Simulations; azobenzene, dendrimer, dft, electronic, electronics, molecular, nanostar, negf, quantum, spectrum

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APA (6th Edition):

Palma, J. (2009). Theoretical Investigations of Molecular Wires Electronic Spectra and Electron Transport. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0024291

Chicago Manual of Style (16th Edition):

Palma, Julio. “Theoretical Investigations of Molecular Wires Electronic Spectra and Electron Transport.” 2009. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0024291.

MLA Handbook (7th Edition):

Palma, Julio. “Theoretical Investigations of Molecular Wires Electronic Spectra and Electron Transport.” 2009. Web. 17 Aug 2019.

Vancouver:

Palma J. Theoretical Investigations of Molecular Wires Electronic Spectra and Electron Transport. [Internet] [Doctoral dissertation]. University of Florida; 2009. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0024291.

Council of Science Editors:

Palma J. Theoretical Investigations of Molecular Wires Electronic Spectra and Electron Transport. [Doctoral Dissertation]. University of Florida; 2009. Available from: http://ufdc.ufl.edu/UFE0024291


University of Florida

14. Molt, Robert W. Nitramine Conformers and Detonation Mechanism Via Standard Coupled Cluster and Double-Electron Attached Coupled Cluster Theory.

Degree: PhD, Chemistry, 2013, University of Florida

 The mechanism of detonation and conformational diversity of nitramine explosives have been explored using coupled-cluster techniques, old and new. Experimental efforts to unveil the mechanism… (more)

Subjects/Keywords: Boats; Crystal structure; Crystals; Electronics; Electrons; Explosives; Geometry; Molecules; Orbitals; Vapor phases; nitramines

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APA (6th Edition):

Molt, R. W. (2013). Nitramine Conformers and Detonation Mechanism Via Standard Coupled Cluster and Double-Electron Attached Coupled Cluster Theory. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0045897

Chicago Manual of Style (16th Edition):

Molt, Robert W. “Nitramine Conformers and Detonation Mechanism Via Standard Coupled Cluster and Double-Electron Attached Coupled Cluster Theory.” 2013. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0045897.

MLA Handbook (7th Edition):

Molt, Robert W. “Nitramine Conformers and Detonation Mechanism Via Standard Coupled Cluster and Double-Electron Attached Coupled Cluster Theory.” 2013. Web. 17 Aug 2019.

Vancouver:

Molt RW. Nitramine Conformers and Detonation Mechanism Via Standard Coupled Cluster and Double-Electron Attached Coupled Cluster Theory. [Internet] [Doctoral dissertation]. University of Florida; 2013. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0045897.

Council of Science Editors:

Molt RW. Nitramine Conformers and Detonation Mechanism Via Standard Coupled Cluster and Double-Electron Attached Coupled Cluster Theory. [Doctoral Dissertation]. University of Florida; 2013. Available from: http://ufdc.ufl.edu/UFE0045897


University of Florida

15. Miller, Billy R, III. Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase.

Degree: PhD, Chemistry, 2013, University of Florida

 Chagas’ disease is a lethal condition that affects millions of people worldwide, although the highest prevalence of Chagas’ is found in rural regions of Central… (more)

Subjects/Keywords: Active sites; Atoms; Docking; Drug design; Drug interactions; Free energy; Ligands; Receptors; Simulations; Zinc; binding  – cruzi  – docking  – dynamics  – energy  – free  – molecular  – pharmacophore  – sialidase  – trans  – trypanosoma

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APA (6th Edition):

Miller, Billy R, I. (2013). Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0045774

Chicago Manual of Style (16th Edition):

Miller, Billy R, III. “Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase.” 2013. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0045774.

MLA Handbook (7th Edition):

Miller, Billy R, III. “Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase.” 2013. Web. 17 Aug 2019.

Vancouver:

Miller, Billy R I. Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase. [Internet] [Doctoral dissertation]. University of Florida; 2013. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0045774.

Council of Science Editors:

Miller, Billy R I. Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase. [Doctoral Dissertation]. University of Florida; 2013. Available from: http://ufdc.ufl.edu/UFE0045774


University of Florida

16. Swails, Jason Matthew. Free Energy Simulations of Complex Biological Systems at Constant pH.

Degree: PhD, Chemistry, 2013, University of Florida

 Solution pH has profound effects on the structure, function, and activity of many complex biomolecules that catalyze the chemical reactions responsible for sustaining life. Even… (more)

Subjects/Keywords: Atomic interactions; Atoms; Coordinate systems; Force field; Free energy; Molecules; pH; Simulations; Solvents; Topology; constant  – exchange  – ph  – pka  – replica

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APA (6th Edition):

Swails, J. M. (2013). Free Energy Simulations of Complex Biological Systems at Constant pH. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0045741

Chicago Manual of Style (16th Edition):

Swails, Jason Matthew. “Free Energy Simulations of Complex Biological Systems at Constant pH.” 2013. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0045741.

MLA Handbook (7th Edition):

Swails, Jason Matthew. “Free Energy Simulations of Complex Biological Systems at Constant pH.” 2013. Web. 17 Aug 2019.

Vancouver:

Swails JM. Free Energy Simulations of Complex Biological Systems at Constant pH. [Internet] [Doctoral dissertation]. University of Florida; 2013. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0045741.

Council of Science Editors:

Swails JM. Free Energy Simulations of Complex Biological Systems at Constant pH. [Doctoral Dissertation]. University of Florida; 2013. Available from: http://ufdc.ufl.edu/UFE0045741

17. Liu, Kaikai. Towards Smart Life via Mobile Sensing Systems.

Degree: PhD, Electrical and Computer Engineering, 2015, University of Florida

 Location is one of the key context to enable smart services for smartlife. Satellite based localization, e.g., GPS, has been one of the most important… (more)

Subjects/Keywords: Beacons; Coordinate systems; Detection; Geodetic position; Global positioning systems; Grain fineness; Navigation; Signals; Smartphones; Software applications; ar  – localization  – mobile  – navigation  – network  – optimization  – ranging  – sensing  – smartlife  – smartphone  – smartthings  – system  – wearable

…to the Graduate School of the University of Florida in Partial Fulfillment of the… 

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APA (6th Edition):

Liu, K. (2015). Towards Smart Life via Mobile Sensing Systems. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0049294

Chicago Manual of Style (16th Edition):

Liu, Kaikai. “Towards Smart Life via Mobile Sensing Systems.” 2015. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0049294.

MLA Handbook (7th Edition):

Liu, Kaikai. “Towards Smart Life via Mobile Sensing Systems.” 2015. Web. 17 Aug 2019.

Vancouver:

Liu K. Towards Smart Life via Mobile Sensing Systems. [Internet] [Doctoral dissertation]. University of Florida; 2015. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0049294.

Council of Science Editors:

Liu K. Towards Smart Life via Mobile Sensing Systems. [Doctoral Dissertation]. University of Florida; 2015. Available from: http://ufdc.ufl.edu/UFE0049294

18. Yu, Ze. Toward Software-Defined Big Data Processing Systems.

Degree: PhD, Electrical and Computer Engineering, 2015, University of Florida

During the last decade we have witnessed an explosive increase in the size Advisors/Committee Members: LI,XIAOLIN (committee chair), FORTES,JOSE A (committee member), FIGUEIREDO,RENATO JANSEN (committee member), DEUMENS,ERIK (committee member).

Subjects/Keywords: Application programming interfaces; Architectural design; Balloons; Bandwidth; Deadlines; Input data; Scheduling; Simulations; Very large databases; Workloads; bigdata  – mapreduce  – sdn  – system

…86 9 Abstract of Dissertation Presented to the Graduate School of the University of… …Florida in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy TOWARD… 

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APA (6th Edition):

Yu, Z. (2015). Toward Software-Defined Big Data Processing Systems. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0049181

Chicago Manual of Style (16th Edition):

Yu, Ze. “Toward Software-Defined Big Data Processing Systems.” 2015. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0049181.

MLA Handbook (7th Edition):

Yu, Ze. “Toward Software-Defined Big Data Processing Systems.” 2015. Web. 17 Aug 2019.

Vancouver:

Yu Z. Toward Software-Defined Big Data Processing Systems. [Internet] [Doctoral dissertation]. University of Florida; 2015. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0049181.

Council of Science Editors:

Yu Z. Toward Software-Defined Big Data Processing Systems. [Doctoral Dissertation]. University of Florida; 2015. Available from: http://ufdc.ufl.edu/UFE0049181

19. Jindal, Nakul. Using Interpretation to Optimize and Analyze Parallel Programs in the Super Instruction Architecture.

Degree: PhD, Computer Engineering - Computer and Information Science and Engineering, 2015, University of Florida

 Efficient use of resources for scientific applications that are run on supercomputers is crucial. The Super Instruction Architecture SIA is a parallel programming environment actively… (more)

Subjects/Keywords: Algorithms; Architectural education; Architectural models; Computational chemistry; Computer memory; Computer science education; Input output; Modeling; Parametric models; Scalars; chemistry  – computational  – computing  – cuda  – domain  – dsl  – gpu  – high  – interpretation  – language  – modeling  – parallel  – performance  – prediction  – specific

…84 10 Abstract of Dissertation Presented to the Graduate School of the University of… …Florida in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy USING… 

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APA (6th Edition):

Jindal, N. (2015). Using Interpretation to Optimize and Analyze Parallel Programs in the Super Instruction Architecture. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0047831

Chicago Manual of Style (16th Edition):

Jindal, Nakul. “Using Interpretation to Optimize and Analyze Parallel Programs in the Super Instruction Architecture.” 2015. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0047831.

MLA Handbook (7th Edition):

Jindal, Nakul. “Using Interpretation to Optimize and Analyze Parallel Programs in the Super Instruction Architecture.” 2015. Web. 17 Aug 2019.

Vancouver:

Jindal N. Using Interpretation to Optimize and Analyze Parallel Programs in the Super Instruction Architecture. [Internet] [Doctoral dissertation]. University of Florida; 2015. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0047831.

Council of Science Editors:

Jindal N. Using Interpretation to Optimize and Analyze Parallel Programs in the Super Instruction Architecture. [Doctoral Dissertation]. University of Florida; 2015. Available from: http://ufdc.ufl.edu/UFE0047831

20. Melnichuk, Anna. Deflating the Dimensionality Curse in Electronic Structure Calculations.

Degree: PhD, Chemistry, 2013, University of Florida

 Many-body problems whether classical or quantum suffer from what is known as a dimensionality curse. In solving physical problems, we are generally interested in quantifying… (more)

Subjects/Keywords: Absorption cross sections; Chemicals; Electrons; Energy; Geometry; Ground state; Molecules; Orbitals; Phenols; Physics; ccsd  – chemistry  – cluster  – coupled  – quantum

…of Dissertation Presented to the Graduate School of the University of Florida in Partial… …optimization calculations are accomplished on the University of Florida High Performance Computing… 

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APA (6th Edition):

Melnichuk, A. (2013). Deflating the Dimensionality Curse in Electronic Structure Calculations. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0045227

Chicago Manual of Style (16th Edition):

Melnichuk, Anna. “Deflating the Dimensionality Curse in Electronic Structure Calculations.” 2013. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0045227.

MLA Handbook (7th Edition):

Melnichuk, Anna. “Deflating the Dimensionality Curse in Electronic Structure Calculations.” 2013. Web. 17 Aug 2019.

Vancouver:

Melnichuk A. Deflating the Dimensionality Curse in Electronic Structure Calculations. [Internet] [Doctoral dissertation]. University of Florida; 2013. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0045227.

Council of Science Editors:

Melnichuk A. Deflating the Dimensionality Curse in Electronic Structure Calculations. [Doctoral Dissertation]. University of Florida; 2013. Available from: http://ufdc.ufl.edu/UFE0045227


University of Florida

21. Vanderhenst, Rob. Clean and Direct Synthesis of Polycarbonates from Biorenewable Diols via Carbonate Metathesis Polymerization (CAMP).

Degree: MS, Chemistry, 2011, University of Florida

Subjects/Keywords: Acetates; Carbonates; Ethers; Monomers; Nitrogen; Packaging; Polycarbonates; Polyethylenes; Polymers; Zinc; biopolymers; biorenewable; carbonatemetathesis; diols; polycarbonate; sustainable

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APA (6th Edition):

Vanderhenst, R. (2011). Clean and Direct Synthesis of Polycarbonates from Biorenewable Diols via Carbonate Metathesis Polymerization (CAMP). (Masters Thesis). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0043843

Chicago Manual of Style (16th Edition):

Vanderhenst, Rob. “Clean and Direct Synthesis of Polycarbonates from Biorenewable Diols via Carbonate Metathesis Polymerization (CAMP).” 2011. Masters Thesis, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0043843.

MLA Handbook (7th Edition):

Vanderhenst, Rob. “Clean and Direct Synthesis of Polycarbonates from Biorenewable Diols via Carbonate Metathesis Polymerization (CAMP).” 2011. Web. 17 Aug 2019.

Vancouver:

Vanderhenst R. Clean and Direct Synthesis of Polycarbonates from Biorenewable Diols via Carbonate Metathesis Polymerization (CAMP). [Internet] [Masters thesis]. University of Florida; 2011. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0043843.

Council of Science Editors:

Vanderhenst R. Clean and Direct Synthesis of Polycarbonates from Biorenewable Diols via Carbonate Metathesis Polymerization (CAMP). [Masters Thesis]. University of Florida; 2011. Available from: http://ufdc.ufl.edu/UFE0043843


University of Florida

22. Bazante, Alexandre. Unwanted Electrons - From New Structure Discovery to Method Realm Extension.

Degree: PhD, Chemistry, 2017, University of Florida

The "gold-standard" of quantum chemistry - namely CCSD(T) - has had many Advisors/Committee Members: BARTLETT,RODNEY J (committee chair), DEUMENS,ERIK (committee member), MILLER,STEPHEN ALBERT (committee member), SIKIVIE,PIERRE (committee member).

Subjects/Keywords: core-excitation  – core-ionization  – shape-resonance

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APA (6th Edition):

Bazante, A. (2017). Unwanted Electrons - From New Structure Discovery to Method Realm Extension. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0050879

Chicago Manual of Style (16th Edition):

Bazante, Alexandre. “Unwanted Electrons - From New Structure Discovery to Method Realm Extension.” 2017. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0050879.

MLA Handbook (7th Edition):

Bazante, Alexandre. “Unwanted Electrons - From New Structure Discovery to Method Realm Extension.” 2017. Web. 17 Aug 2019.

Vancouver:

Bazante A. Unwanted Electrons - From New Structure Discovery to Method Realm Extension. [Internet] [Doctoral dissertation]. University of Florida; 2017. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0050879.

Council of Science Editors:

Bazante A. Unwanted Electrons - From New Structure Discovery to Method Realm Extension. [Doctoral Dissertation]. University of Florida; 2017. Available from: http://ufdc.ufl.edu/UFE0050879


University of Florida

23. Peters, Martin B. The Application of Semiempirical Methods in Drug Design.

Degree: PhD, Chemistry, 2007, University of Florida

 The application of quantum mechanical methods in de novo drug design is currently quite limited in both scope and utility. This thesis outlines where these… (more)

Subjects/Keywords: Atoms; Drug design; Libraries; Ligands; Metalloproteins; Molecular structure; Molecules; Quantum mechanics; Receptors; Zinc; drug, quantum, semiempirical

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APA (6th Edition):

Peters, M. B. (2007). The Application of Semiempirical Methods in Drug Design. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0021354

Chicago Manual of Style (16th Edition):

Peters, Martin B. “The Application of Semiempirical Methods in Drug Design.” 2007. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0021354.

MLA Handbook (7th Edition):

Peters, Martin B. “The Application of Semiempirical Methods in Drug Design.” 2007. Web. 17 Aug 2019.

Vancouver:

Peters MB. The Application of Semiempirical Methods in Drug Design. [Internet] [Doctoral dissertation]. University of Florida; 2007. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0021354.

Council of Science Editors:

Peters MB. The Application of Semiempirical Methods in Drug Design. [Doctoral Dissertation]. University of Florida; 2007. Available from: http://ufdc.ufl.edu/UFE0021354


University of Florida

24. Hughes, Thomas. Transferability in Ab Initio Quantum Chemistry Correlated Electronic Structure Theory for Large Molecules.

Degree: PhD, Chemistry, 2008, University of Florida

 The natural linear-scaled coupled-cluster [N. Flocke and R. J. Bartlett, J. Chem. Phys. 121, 10935 (2004)] methodology is extended to more advanced electronic structure problems.… (more)

Subjects/Keywords: Dimers; Electronic structure; Electrons; Functional groups; Ground state; Ionization; Matrices; Molecular orbitals; Molecules; Orbitals

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APA (6th Edition):

Hughes, T. (2008). Transferability in Ab Initio Quantum Chemistry Correlated Electronic Structure Theory for Large Molecules. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0022855

Chicago Manual of Style (16th Edition):

Hughes, Thomas. “Transferability in Ab Initio Quantum Chemistry Correlated Electronic Structure Theory for Large Molecules.” 2008. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0022855.

MLA Handbook (7th Edition):

Hughes, Thomas. “Transferability in Ab Initio Quantum Chemistry Correlated Electronic Structure Theory for Large Molecules.” 2008. Web. 17 Aug 2019.

Vancouver:

Hughes T. Transferability in Ab Initio Quantum Chemistry Correlated Electronic Structure Theory for Large Molecules. [Internet] [Doctoral dissertation]. University of Florida; 2008. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0022855.

Council of Science Editors:

Hughes T. Transferability in Ab Initio Quantum Chemistry Correlated Electronic Structure Theory for Large Molecules. [Doctoral Dissertation]. University of Florida; 2008. Available from: http://ufdc.ufl.edu/UFE0022855


University of Florida

25. McClellan, Joshua J. Adapted ab Initio Theory A Simplified Kohn-Sham Density Functional Theory.

Degree: PhD, Chemistry, 2008, University of Florida

 We present work toward a one-electron Hamiltonian whose solution provides electronic energies, forces, and properties for more than 1000 atoms fast enough to drive large… (more)

Subjects/Keywords: Approximation; Atoms; Coordinate systems; Electronics; Electrons; Energy; Geometry; Mechanical forces; Molecules; Orbitals; hamiltonian, semiempirical, transfer

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APA (6th Edition):

McClellan, J. J. (2008). Adapted ab Initio Theory A Simplified Kohn-Sham Density Functional Theory. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0021731

Chicago Manual of Style (16th Edition):

McClellan, Joshua J. “Adapted ab Initio Theory A Simplified Kohn-Sham Density Functional Theory.” 2008. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0021731.

MLA Handbook (7th Edition):

McClellan, Joshua J. “Adapted ab Initio Theory A Simplified Kohn-Sham Density Functional Theory.” 2008. Web. 17 Aug 2019.

Vancouver:

McClellan JJ. Adapted ab Initio Theory A Simplified Kohn-Sham Density Functional Theory. [Internet] [Doctoral dissertation]. University of Florida; 2008. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0021731.

Council of Science Editors:

McClellan JJ. Adapted ab Initio Theory A Simplified Kohn-Sham Density Functional Theory. [Doctoral Dissertation]. University of Florida; 2008. Available from: http://ufdc.ufl.edu/UFE0021731


University of Florida

26. Leonis, Georgios. Theoretical Studies on Structure-Activity Relationships of FLP Neuropeptides.

Degree: PhD, Chemistry, 2008, University of Florida

 The animal nervous system employs chemical neurotransmitters to relay messages from one neuron to the next. We focused our interest on a family of neurotransmitters… (more)

Subjects/Keywords: Amino acids; Chemicals; Hydrogen; Ligands; Molecular interactions; Neuropeptides; Nuclear interactions; Receptors; Simulations; Trajectories

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APA (6th Edition):

Leonis, G. (2008). Theoretical Studies on Structure-Activity Relationships of FLP Neuropeptides. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0022548

Chicago Manual of Style (16th Edition):

Leonis, Georgios. “Theoretical Studies on Structure-Activity Relationships of FLP Neuropeptides.” 2008. Doctoral Dissertation, University of Florida. Accessed August 17, 2019. http://ufdc.ufl.edu/UFE0022548.

MLA Handbook (7th Edition):

Leonis, Georgios. “Theoretical Studies on Structure-Activity Relationships of FLP Neuropeptides.” 2008. Web. 17 Aug 2019.

Vancouver:

Leonis G. Theoretical Studies on Structure-Activity Relationships of FLP Neuropeptides. [Internet] [Doctoral dissertation]. University of Florida; 2008. [cited 2019 Aug 17]. Available from: http://ufdc.ufl.edu/UFE0022548.

Council of Science Editors:

Leonis G. Theoretical Studies on Structure-Activity Relationships of FLP Neuropeptides. [Doctoral Dissertation]. University of Florida; 2008. Available from: http://ufdc.ufl.edu/UFE0022548

.