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You searched for subject:(ReaxFF Reactive Force Field). Showing records 1 – 30 of 23202 total matches.

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1. Kim, Sung-yup. Development Of A Reaxff Reactive Force Field For Titanium Dioxide/ Water Systems And Its Applications To Etching, Nanoparticles With Organic Solvents And Ion Adsorptions On Nanocrystalline Surfaces.

Degree: PhD, Mechanical Engineering, 2012, Penn State University

 A new ReaxFF reactive force field has been developed to describe reactions in the Ti-O-H system. The ReaxFF force field parameters have been fitted to… (more)

Subjects/Keywords: ReaxFF; Reactive force field; titanium dioxide; nanoparticle

…different TiO2 surfaces. 12 Chapter 2 The ReaxFF Reactive force field 2.1 The ReaxFF, Reactive… …Force Field Method Molecular dynamics simulations are performed by using ReaxFF reactive force… …Chapter 3 ReaxFF Reactive Force Field Development 3.1 Titanium dioxide/ water systems 3.1.1… …Function RFF Reactive Force Field RMD Reactive Molecular Dynamics RMSD Root Mean Square… …to provide a ReaxFF force field for larger spatial and temporal scale simulations of TiO2… 

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APA (6th Edition):

Kim, S. (2012). Development Of A Reaxff Reactive Force Field For Titanium Dioxide/ Water Systems And Its Applications To Etching, Nanoparticles With Organic Solvents And Ion Adsorptions On Nanocrystalline Surfaces. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/16976

Chicago Manual of Style (16th Edition):

Kim, Sung-yup. “Development Of A Reaxff Reactive Force Field For Titanium Dioxide/ Water Systems And Its Applications To Etching, Nanoparticles With Organic Solvents And Ion Adsorptions On Nanocrystalline Surfaces.” 2012. Doctoral Dissertation, Penn State University. Accessed July 22, 2019. https://etda.libraries.psu.edu/catalog/16976.

MLA Handbook (7th Edition):

Kim, Sung-yup. “Development Of A Reaxff Reactive Force Field For Titanium Dioxide/ Water Systems And Its Applications To Etching, Nanoparticles With Organic Solvents And Ion Adsorptions On Nanocrystalline Surfaces.” 2012. Web. 22 Jul 2019.

Vancouver:

Kim S. Development Of A Reaxff Reactive Force Field For Titanium Dioxide/ Water Systems And Its Applications To Etching, Nanoparticles With Organic Solvents And Ion Adsorptions On Nanocrystalline Surfaces. [Internet] [Doctoral dissertation]. Penn State University; 2012. [cited 2019 Jul 22]. Available from: https://etda.libraries.psu.edu/catalog/16976.

Council of Science Editors:

Kim S. Development Of A Reaxff Reactive Force Field For Titanium Dioxide/ Water Systems And Its Applications To Etching, Nanoparticles With Organic Solvents And Ion Adsorptions On Nanocrystalline Surfaces. [Doctoral Dissertation]. Penn State University; 2012. Available from: https://etda.libraries.psu.edu/catalog/16976


Penn State University

2. Yoon, Kichul. Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems.

Degree: PhD, Mechanical Engineering, 2016, Penn State University

 This thesis describes two distinct applications of ReaxFF reactive force field simulations, one for the high-kinetic energy collisions of nanoparticles and noble gas ions with… (more)

Subjects/Keywords: ReaxFF; reactive force field; irradiation of graphene; bombardment of graphene; defects in graphene; fracture of graphene; penetration of graphene; bismuth force field; nanopores; mechanical failure

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APA (6th Edition):

Yoon, K. (2016). Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/13377kuy121

Chicago Manual of Style (16th Edition):

Yoon, Kichul. “Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems.” 2016. Doctoral Dissertation, Penn State University. Accessed July 22, 2019. https://etda.libraries.psu.edu/catalog/13377kuy121.

MLA Handbook (7th Edition):

Yoon, Kichul. “Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems.” 2016. Web. 22 Jul 2019.

Vancouver:

Yoon K. Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems. [Internet] [Doctoral dissertation]. Penn State University; 2016. [cited 2019 Jul 22]. Available from: https://etda.libraries.psu.edu/catalog/13377kuy121.

Council of Science Editors:

Yoon K. Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems. [Doctoral Dissertation]. Penn State University; 2016. Available from: https://etda.libraries.psu.edu/catalog/13377kuy121


Penn State University

3. Joshi, Kaushik. Development and application of Reaxff reactive force field for hydrocarbon cracking on an aluminosilicate zeolite catalyst.

Degree: PhD, Mechanical Engineering, 2012, Penn State University

 A ReaxFF reactive force field method was used to investigate catalytic cracking of hydrocarbons inside HZSM-5 zeolite. The force field parameters for Al/Si/O interactions were… (more)

Subjects/Keywords: molecular dynamics; reactive force field; hydrocarbon cracking

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APA (6th Edition):

Joshi, K. (2012). Development and application of Reaxff reactive force field for hydrocarbon cracking on an aluminosilicate zeolite catalyst. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/15232

Chicago Manual of Style (16th Edition):

Joshi, Kaushik. “Development and application of Reaxff reactive force field for hydrocarbon cracking on an aluminosilicate zeolite catalyst.” 2012. Doctoral Dissertation, Penn State University. Accessed July 22, 2019. https://etda.libraries.psu.edu/catalog/15232.

MLA Handbook (7th Edition):

Joshi, Kaushik. “Development and application of Reaxff reactive force field for hydrocarbon cracking on an aluminosilicate zeolite catalyst.” 2012. Web. 22 Jul 2019.

Vancouver:

Joshi K. Development and application of Reaxff reactive force field for hydrocarbon cracking on an aluminosilicate zeolite catalyst. [Internet] [Doctoral dissertation]. Penn State University; 2012. [cited 2019 Jul 22]. Available from: https://etda.libraries.psu.edu/catalog/15232.

Council of Science Editors:

Joshi K. Development and application of Reaxff reactive force field for hydrocarbon cracking on an aluminosilicate zeolite catalyst. [Doctoral Dissertation]. Penn State University; 2012. Available from: https://etda.libraries.psu.edu/catalog/15232

4. Agrawalla, Satyam. DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD.

Degree: MS, Mechanical Engineering, 2010, Penn State University

 To investigate the reaction kinetics of hydrogen combustion at high pressure and high temperature conditions, we constructed a ReaxFF training set to include reaction energies… (more)

Subjects/Keywords: hydrogen combustion; ReaxFF; force field; reaction kinetics

…present the development of an application of one such reactive force field called ReaxFF [… …a reactive force field (ReaxFF) and a QM-method (DFT) 21 function as… …chemistry for most systems. 28 Chapter 3 ReaxFF Force-Field Development 3.1 Building the FF… …binding and force-field (FF) based approaches, provide a computationally inexpensive… …concepts of Molecular Dynamics, ReaxFF and Quantum Mechanics for simulating a reactive system of… 

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APA (6th Edition):

Agrawalla, S. (2010). DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD. (Masters Thesis). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/11187

Chicago Manual of Style (16th Edition):

Agrawalla, Satyam. “DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD.” 2010. Masters Thesis, Penn State University. Accessed July 22, 2019. https://etda.libraries.psu.edu/catalog/11187.

MLA Handbook (7th Edition):

Agrawalla, Satyam. “DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD.” 2010. Web. 22 Jul 2019.

Vancouver:

Agrawalla S. DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD. [Internet] [Masters thesis]. Penn State University; 2010. [cited 2019 Jul 22]. Available from: https://etda.libraries.psu.edu/catalog/11187.

Council of Science Editors:

Agrawalla S. DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD. [Masters Thesis]. Penn State University; 2010. Available from: https://etda.libraries.psu.edu/catalog/11187


Rice University

5. Kabbani, Mohamad. Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution.

Degree: PhD, Engineering, 2016, Rice University

 In its first part, this thesis deals with ambient mechanochemical solid-state reactions of differently functionalized multiple walled carbon nanotubes (MWCNTs) while in its second part… (more)

Subjects/Keywords: CNT Carbon Nanotube; SWCNT Single-Walled Carbon Nanotube; MWCNT Multiple-Walled Carbon Nanotube; DMF N, N-dimethylformamide; MOF Metal organic frameworks; CVD Carbon Vapor Deposition; MCR Mechanochemical Reaction; DSSC Dye-Sensitized Solar Cell; SEM Scanning Electron Microscopy; TEM Transmission Electron Microscopy; ATR-IR Attenuated Total reflectance IR spectroscopy; TGA Thermal Gravimetric Analysis; DTA Differential Thermal Analysis; XPS X-ray Photoelectron Spectroscopy; XRD X-Ray Diffraction; DFT Density Function Theory; NEB Nudged Elastic Band; ReaxFF Reactive Force Field

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APA (6th Edition):

Kabbani, M. (2016). Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/96241

Chicago Manual of Style (16th Edition):

Kabbani, Mohamad. “Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution.” 2016. Doctoral Dissertation, Rice University. Accessed July 22, 2019. http://hdl.handle.net/1911/96241.

MLA Handbook (7th Edition):

Kabbani, Mohamad. “Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution.” 2016. Web. 22 Jul 2019.

Vancouver:

Kabbani M. Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution. [Internet] [Doctoral dissertation]. Rice University; 2016. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/1911/96241.

Council of Science Editors:

Kabbani M. Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution. [Doctoral Dissertation]. Rice University; 2016. Available from: http://hdl.handle.net/1911/96241


Penn State University

6. Yeon, Jejoon. Development of a ReaxFF reactive force field for silicon/oxygen/hydrogen/fluorine interactions and applications to hydroxylation and friction.

Degree: PhD, Mechanical Engineering, 2015, Penn State University

 Molecular dynamics (MD) simulations with the ReaxFF reactive force field were carried out to find the atomistic mechanisms for tribo-chemical reactions occurring at the sliding… (more)

Subjects/Keywords: friction; tribology; tribochemistry; computational chemistry; reactive molecular dynamics; ReaxFF; MD

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APA (6th Edition):

Yeon, J. (2015). Development of a ReaxFF reactive force field for silicon/oxygen/hydrogen/fluorine interactions and applications to hydroxylation and friction. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/27634

Chicago Manual of Style (16th Edition):

Yeon, Jejoon. “Development of a ReaxFF reactive force field for silicon/oxygen/hydrogen/fluorine interactions and applications to hydroxylation and friction.” 2015. Doctoral Dissertation, Penn State University. Accessed July 22, 2019. https://etda.libraries.psu.edu/catalog/27634.

MLA Handbook (7th Edition):

Yeon, Jejoon. “Development of a ReaxFF reactive force field for silicon/oxygen/hydrogen/fluorine interactions and applications to hydroxylation and friction.” 2015. Web. 22 Jul 2019.

Vancouver:

Yeon J. Development of a ReaxFF reactive force field for silicon/oxygen/hydrogen/fluorine interactions and applications to hydroxylation and friction. [Internet] [Doctoral dissertation]. Penn State University; 2015. [cited 2019 Jul 22]. Available from: https://etda.libraries.psu.edu/catalog/27634.

Council of Science Editors:

Yeon J. Development of a ReaxFF reactive force field for silicon/oxygen/hydrogen/fluorine interactions and applications to hydroxylation and friction. [Doctoral Dissertation]. Penn State University; 2015. Available from: https://etda.libraries.psu.edu/catalog/27634

7. Li, Rong. Molecular Dynamic Simulation of Aluminum/Water Reaction.

Degree: MS, Mechanical Engineering, 2010, Penn State University

 Over the past few years, it is becoming more likely that the emphasis on cleaner fuel will lead to use of hydrogen in a significant… (more)

Subjects/Keywords: aluminum water reaction; reactive force field

…x5B;52]. 2.2 Introduction to Reactive Force Field (ReaxFF) As discussed… …the most important features of the ReaxFF, reactive force field, is a capability to describe… …unreactive force field and ReaxFF is that the connectivity is determined by bond orders calculated… …force field parameters used were optimized for aluminum and aluminum oxide within the ReaxFF… …biology applications, this is usually referred to as a force field. In the context of molecular… 

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APA (6th Edition):

Li, R. (2010). Molecular Dynamic Simulation of Aluminum/Water Reaction. (Masters Thesis). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/10351

Chicago Manual of Style (16th Edition):

Li, Rong. “Molecular Dynamic Simulation of Aluminum/Water Reaction.” 2010. Masters Thesis, Penn State University. Accessed July 22, 2019. https://etda.libraries.psu.edu/catalog/10351.

MLA Handbook (7th Edition):

Li, Rong. “Molecular Dynamic Simulation of Aluminum/Water Reaction.” 2010. Web. 22 Jul 2019.

Vancouver:

Li R. Molecular Dynamic Simulation of Aluminum/Water Reaction. [Internet] [Masters thesis]. Penn State University; 2010. [cited 2019 Jul 22]. Available from: https://etda.libraries.psu.edu/catalog/10351.

Council of Science Editors:

Li R. Molecular Dynamic Simulation of Aluminum/Water Reaction. [Masters Thesis]. Penn State University; 2010. Available from: https://etda.libraries.psu.edu/catalog/10351


University of Michigan

8. Reddivari, Sahithya. Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics.

Degree: PhD, Environmental Engineering, 2016, University of Michigan

 Lithium manganese oxide cathode and graphite anode based batteries are being sought after for high power applications like electric vehicles and renewable energy storage due… (more)

Subjects/Keywords: Lithium ion batteries; Reactive force field molecular dynamics; Chemical Engineering; Civil and Environmental Engineering; Materials Science and Engineering; Engineering

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APA (6th Edition):

Reddivari, S. (2016). Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/133380

Chicago Manual of Style (16th Edition):

Reddivari, Sahithya. “Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics.” 2016. Doctoral Dissertation, University of Michigan. Accessed July 22, 2019. http://hdl.handle.net/2027.42/133380.

MLA Handbook (7th Edition):

Reddivari, Sahithya. “Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics.” 2016. Web. 22 Jul 2019.

Vancouver:

Reddivari S. Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics. [Internet] [Doctoral dissertation]. University of Michigan; 2016. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/2027.42/133380.

Council of Science Editors:

Reddivari S. Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics. [Doctoral Dissertation]. University of Michigan; 2016. Available from: http://hdl.handle.net/2027.42/133380


University of Manchester

9. Hughes, Timothy. Validation of the Quantum Chemical Topological Force Field.

Degree: 2015, University of Manchester

 Until such a time that computers are powerful enough to routinely perform ab initio simulation of large biomolecules, there will remain a demand for less… (more)

Subjects/Keywords: QCT; force field

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APA (6th Edition):

Hughes, T. (2015). Validation of the Quantum Chemical Topological Force Field. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:292528

Chicago Manual of Style (16th Edition):

Hughes, Timothy. “Validation of the Quantum Chemical Topological Force Field.” 2015. Doctoral Dissertation, University of Manchester. Accessed July 22, 2019. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:292528.

MLA Handbook (7th Edition):

Hughes, Timothy. “Validation of the Quantum Chemical Topological Force Field.” 2015. Web. 22 Jul 2019.

Vancouver:

Hughes T. Validation of the Quantum Chemical Topological Force Field. [Internet] [Doctoral dissertation]. University of Manchester; 2015. [cited 2019 Jul 22]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:292528.

Council of Science Editors:

Hughes T. Validation of the Quantum Chemical Topological Force Field. [Doctoral Dissertation]. University of Manchester; 2015. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:292528


University of Southern California

10. Naserifar, Saber. A process-based molecular model of nano-porous silicon carbide membranes.

Degree: PhD, Chemical Engineering, 2013, University of Southern California

 A broad class of important materials, such as silicon carbide (SiC), are fabricated by temperature-controlled pyrolysis of pre-ceramic polymers. In particular, fabrication of SiC membranes… (more)

Subjects/Keywords: silicon-carbide membranes; ReaxFF force filed development; pyrolysis simulation of HPCS; amorphous SiC model; diffusion of gases; separation of gaseous mixtures

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APA (6th Edition):

Naserifar, S. (2013). A process-based molecular model of nano-porous silicon carbide membranes. (Doctoral Dissertation). University of Southern California. Retrieved from http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll3/id/283510/rec/311

Chicago Manual of Style (16th Edition):

Naserifar, Saber. “A process-based molecular model of nano-porous silicon carbide membranes.” 2013. Doctoral Dissertation, University of Southern California. Accessed July 22, 2019. http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll3/id/283510/rec/311.

MLA Handbook (7th Edition):

Naserifar, Saber. “A process-based molecular model of nano-porous silicon carbide membranes.” 2013. Web. 22 Jul 2019.

Vancouver:

Naserifar S. A process-based molecular model of nano-porous silicon carbide membranes. [Internet] [Doctoral dissertation]. University of Southern California; 2013. [cited 2019 Jul 22]. Available from: http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll3/id/283510/rec/311.

Council of Science Editors:

Naserifar S. A process-based molecular model of nano-porous silicon carbide membranes. [Doctoral Dissertation]. University of Southern California; 2013. Available from: http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll3/id/283510/rec/311

11. Salmon, Élodie. Étude des mécanismes du craquage thermique par simulation dynamique moléculaire de géopolymères organiques avec un champ de force réactif (ReaxFF) : Study of mechanisms of thermal cracking by means of molecular dynamic simulation of organic geopolymers using reaction force field - ReaxFF.

Degree: Docteur es, Génie des procédés et des produits, 2008, Lorraine INP

Le kérogène, fraction insoluble de la matière organique sédimentaire, est un mélange complexe et hétérogène de macromolécules organiques. Ces structures évoluent, essentiellement sous l’effet de… (more)

Subjects/Keywords: Décomposition thermique; Modèle moléculaire; ReaxFF; Modélisation dynamique réactive; Pyrolyse; Charbon de Morwell; Lignite; Algaenan de Botryococcus braunii race L; Géopolymère; Thermal decomposition; Molecular model; ReaxFF; Dynamic reactive modeling; Geopolymer; Algaenan of Botryococcus braunii race L; Lignite; Morwell coal; Pyrolysis; Dynamic reactive modeling

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APA (6th Edition):

Salmon, . (2008). Étude des mécanismes du craquage thermique par simulation dynamique moléculaire de géopolymères organiques avec un champ de force réactif (ReaxFF) : Study of mechanisms of thermal cracking by means of molecular dynamic simulation of organic geopolymers using reaction force field - ReaxFF. (Doctoral Dissertation). Lorraine INP. Retrieved from http://www.theses.fr/2008INPL003N

Chicago Manual of Style (16th Edition):

Salmon, Élodie. “Étude des mécanismes du craquage thermique par simulation dynamique moléculaire de géopolymères organiques avec un champ de force réactif (ReaxFF) : Study of mechanisms of thermal cracking by means of molecular dynamic simulation of organic geopolymers using reaction force field - ReaxFF.” 2008. Doctoral Dissertation, Lorraine INP. Accessed July 22, 2019. http://www.theses.fr/2008INPL003N.

MLA Handbook (7th Edition):

Salmon, Élodie. “Étude des mécanismes du craquage thermique par simulation dynamique moléculaire de géopolymères organiques avec un champ de force réactif (ReaxFF) : Study of mechanisms of thermal cracking by means of molecular dynamic simulation of organic geopolymers using reaction force field - ReaxFF.” 2008. Web. 22 Jul 2019.

Vancouver:

Salmon . Étude des mécanismes du craquage thermique par simulation dynamique moléculaire de géopolymères organiques avec un champ de force réactif (ReaxFF) : Study of mechanisms of thermal cracking by means of molecular dynamic simulation of organic geopolymers using reaction force field - ReaxFF. [Internet] [Doctoral dissertation]. Lorraine INP; 2008. [cited 2019 Jul 22]. Available from: http://www.theses.fr/2008INPL003N.

Council of Science Editors:

Salmon . Étude des mécanismes du craquage thermique par simulation dynamique moléculaire de géopolymères organiques avec un champ de force réactif (ReaxFF) : Study of mechanisms of thermal cracking by means of molecular dynamic simulation of organic geopolymers using reaction force field - ReaxFF. [Doctoral Dissertation]. Lorraine INP; 2008. Available from: http://www.theses.fr/2008INPL003N


Clemson University

12. Liu, Aibing. Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction Formation in Carbon Nanotubes.

Degree: PhD, Chemistry, 2007, Clemson University

 Molecular dynamics (MD) simulation of reactive condensed-phase hydrocarbon systems is a challenging research area. The AIREBO potential is particularly useful in this area because it… (more)

Subjects/Keywords: molecular dynamics; reactive force field; Lennard-Jones; nanotube junction; simulation; Physical Chemistry

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APA (6th Edition):

Liu, A. (2007). Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction Formation in Carbon Nanotubes. (Doctoral Dissertation). Clemson University. Retrieved from https://tigerprints.clemson.edu/all_dissertations/50

Chicago Manual of Style (16th Edition):

Liu, Aibing. “Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction Formation in Carbon Nanotubes.” 2007. Doctoral Dissertation, Clemson University. Accessed July 22, 2019. https://tigerprints.clemson.edu/all_dissertations/50.

MLA Handbook (7th Edition):

Liu, Aibing. “Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction Formation in Carbon Nanotubes.” 2007. Web. 22 Jul 2019.

Vancouver:

Liu A. Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction Formation in Carbon Nanotubes. [Internet] [Doctoral dissertation]. Clemson University; 2007. [cited 2019 Jul 22]. Available from: https://tigerprints.clemson.edu/all_dissertations/50.

Council of Science Editors:

Liu A. Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction Formation in Carbon Nanotubes. [Doctoral Dissertation]. Clemson University; 2007. Available from: https://tigerprints.clemson.edu/all_dissertations/50


University of Georgia

13. Wittkopp, Sarah Margaret Tschampel. Derivation and application of a TIP5P-consistent force field.

Degree: PhD, Chemistry, 2005, University of Georgia

 The inclusion of zero-mass point charges (commonly called lone-pairs or extended points) around electronegative atoms, such as oxygen, within force fields is known to improve… (more)

Subjects/Keywords: force field

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APA (6th Edition):

Wittkopp, S. M. T. (2005). Derivation and application of a TIP5P-consistent force field. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/wittkopp_sarah_m_200512_phd

Chicago Manual of Style (16th Edition):

Wittkopp, Sarah Margaret Tschampel. “Derivation and application of a TIP5P-consistent force field.” 2005. Doctoral Dissertation, University of Georgia. Accessed July 22, 2019. http://purl.galileo.usg.edu/uga_etd/wittkopp_sarah_m_200512_phd.

MLA Handbook (7th Edition):

Wittkopp, Sarah Margaret Tschampel. “Derivation and application of a TIP5P-consistent force field.” 2005. Web. 22 Jul 2019.

Vancouver:

Wittkopp SMT. Derivation and application of a TIP5P-consistent force field. [Internet] [Doctoral dissertation]. University of Georgia; 2005. [cited 2019 Jul 22]. Available from: http://purl.galileo.usg.edu/uga_etd/wittkopp_sarah_m_200512_phd.

Council of Science Editors:

Wittkopp SMT. Derivation and application of a TIP5P-consistent force field. [Doctoral Dissertation]. University of Georgia; 2005. Available from: http://purl.galileo.usg.edu/uga_etd/wittkopp_sarah_m_200512_phd

14. Hughes, Timothy. Validation of the quantum chemical topological force field.

Degree: PhD, 2015, University of Manchester

 Until such a time that computers are powerful enough to routinely perform ab initio simulation of large biomolecules, there will remain a demand for less… (more)

Subjects/Keywords: 541; QCT; force field

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APA (6th Edition):

Hughes, T. (2015). Validation of the quantum chemical topological force field. (Doctoral Dissertation). University of Manchester. Retrieved from https://www.research.manchester.ac.uk/portal/en/theses/validation-of-the-quantum-chemical-topological-force-field(fa1be47d-d4b9-45e4-a84d-4d12bd9816e4).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.677815

Chicago Manual of Style (16th Edition):

Hughes, Timothy. “Validation of the quantum chemical topological force field.” 2015. Doctoral Dissertation, University of Manchester. Accessed July 22, 2019. https://www.research.manchester.ac.uk/portal/en/theses/validation-of-the-quantum-chemical-topological-force-field(fa1be47d-d4b9-45e4-a84d-4d12bd9816e4).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.677815.

MLA Handbook (7th Edition):

Hughes, Timothy. “Validation of the quantum chemical topological force field.” 2015. Web. 22 Jul 2019.

Vancouver:

Hughes T. Validation of the quantum chemical topological force field. [Internet] [Doctoral dissertation]. University of Manchester; 2015. [cited 2019 Jul 22]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/validation-of-the-quantum-chemical-topological-force-field(fa1be47d-d4b9-45e4-a84d-4d12bd9816e4).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.677815.

Council of Science Editors:

Hughes T. Validation of the quantum chemical topological force field. [Doctoral Dissertation]. University of Manchester; 2015. Available from: https://www.research.manchester.ac.uk/portal/en/theses/validation-of-the-quantum-chemical-topological-force-field(fa1be47d-d4b9-45e4-a84d-4d12bd9816e4).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.677815


Georgia Tech

15. Awati, Rohan Vivek. Development of accurate computational methods for simulations of adsorption and diffusion in zeolites.

Degree: PhD, Chemical and Biomolecular Engineering, 2016, Georgia Tech

 The overall objective of this thesis has been to develop accurate computational methods for the diffusion and adsorption of small gases in zeolites. Firstly, the… (more)

Subjects/Keywords: Molecular simulations; Force field; Flexible framework

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APA (6th Edition):

Awati, R. V. (2016). Development of accurate computational methods for simulations of adsorption and diffusion in zeolites. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/54945

Chicago Manual of Style (16th Edition):

Awati, Rohan Vivek. “Development of accurate computational methods for simulations of adsorption and diffusion in zeolites.” 2016. Doctoral Dissertation, Georgia Tech. Accessed July 22, 2019. http://hdl.handle.net/1853/54945.

MLA Handbook (7th Edition):

Awati, Rohan Vivek. “Development of accurate computational methods for simulations of adsorption and diffusion in zeolites.” 2016. Web. 22 Jul 2019.

Vancouver:

Awati RV. Development of accurate computational methods for simulations of adsorption and diffusion in zeolites. [Internet] [Doctoral dissertation]. Georgia Tech; 2016. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/1853/54945.

Council of Science Editors:

Awati RV. Development of accurate computational methods for simulations of adsorption and diffusion in zeolites. [Doctoral Dissertation]. Georgia Tech; 2016. Available from: http://hdl.handle.net/1853/54945


Louisiana State University

16. Molidor, Tracy W. Institutional accreditation liaisons in the Southern Association of Colleges and Schools region: characteristics, responsibilities, and force field analysis.

Degree: PhD, Human Resources Management, 2011, Louisiana State University

 The purpose of this study was to explore the Southern Association of Colleges and Schools Commission on Colleges’ role of Accreditation Liaison to (a) explore… (more)

Subjects/Keywords: mixed-methods; Accreditation Liaisons; Force Field Analysis

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APA (6th Edition):

Molidor, T. W. (2011). Institutional accreditation liaisons in the Southern Association of Colleges and Schools region: characteristics, responsibilities, and force field analysis. (Doctoral Dissertation). Louisiana State University. Retrieved from etd-06152011-110611 ; https://digitalcommons.lsu.edu/gradschool_dissertations/3603

Chicago Manual of Style (16th Edition):

Molidor, Tracy W. “Institutional accreditation liaisons in the Southern Association of Colleges and Schools region: characteristics, responsibilities, and force field analysis.” 2011. Doctoral Dissertation, Louisiana State University. Accessed July 22, 2019. etd-06152011-110611 ; https://digitalcommons.lsu.edu/gradschool_dissertations/3603.

MLA Handbook (7th Edition):

Molidor, Tracy W. “Institutional accreditation liaisons in the Southern Association of Colleges and Schools region: characteristics, responsibilities, and force field analysis.” 2011. Web. 22 Jul 2019.

Vancouver:

Molidor TW. Institutional accreditation liaisons in the Southern Association of Colleges and Schools region: characteristics, responsibilities, and force field analysis. [Internet] [Doctoral dissertation]. Louisiana State University; 2011. [cited 2019 Jul 22]. Available from: etd-06152011-110611 ; https://digitalcommons.lsu.edu/gradschool_dissertations/3603.

Council of Science Editors:

Molidor TW. Institutional accreditation liaisons in the Southern Association of Colleges and Schools region: characteristics, responsibilities, and force field analysis. [Doctoral Dissertation]. Louisiana State University; 2011. Available from: etd-06152011-110611 ; https://digitalcommons.lsu.edu/gradschool_dissertations/3603

17. Jiao, Yuanfang. The development of accurate force fields for protein simulation.

Degree: PhD, Department of Chemistry, 2012, Kansas State University

 Computer simulations have provided a wealth of information concerning a wide range of systems. The precision of computer simulation results depends on the degree of… (more)

Subjects/Keywords: Protein simulation; Force field; Chemistry (0485)

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APA (6th Edition):

Jiao, Y. (2012). The development of accurate force fields for protein simulation. (Doctoral Dissertation). Kansas State University. Retrieved from http://hdl.handle.net/2097/13946

Chicago Manual of Style (16th Edition):

Jiao, Yuanfang. “The development of accurate force fields for protein simulation.” 2012. Doctoral Dissertation, Kansas State University. Accessed July 22, 2019. http://hdl.handle.net/2097/13946.

MLA Handbook (7th Edition):

Jiao, Yuanfang. “The development of accurate force fields for protein simulation.” 2012. Web. 22 Jul 2019.

Vancouver:

Jiao Y. The development of accurate force fields for protein simulation. [Internet] [Doctoral dissertation]. Kansas State University; 2012. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/2097/13946.

Council of Science Editors:

Jiao Y. The development of accurate force fields for protein simulation. [Doctoral Dissertation]. Kansas State University; 2012. Available from: http://hdl.handle.net/2097/13946


University of Ottawa

18. Demone, Christopher. Partial Atomic Charge Methods for Simulating Porous Frameworks with a Net Charge and their Applications to Gas Separations in Zeolites .

Degree: 2018, University of Ottawa

 Computational simulations using empirical force fields are frequently used to model guest-host interactions in porous periodic systems, where the interaction energy is broken into electrostatic… (more)

Subjects/Keywords: SQE; Force Field; Zeolites; Partial Atomic Charges

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APA (6th Edition):

Demone, C. (2018). Partial Atomic Charge Methods for Simulating Porous Frameworks with a Net Charge and their Applications to Gas Separations in Zeolites . (Thesis). University of Ottawa. Retrieved from http://hdl.handle.net/10393/38180

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Demone, Christopher. “Partial Atomic Charge Methods for Simulating Porous Frameworks with a Net Charge and their Applications to Gas Separations in Zeolites .” 2018. Thesis, University of Ottawa. Accessed July 22, 2019. http://hdl.handle.net/10393/38180.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Demone, Christopher. “Partial Atomic Charge Methods for Simulating Porous Frameworks with a Net Charge and their Applications to Gas Separations in Zeolites .” 2018. Web. 22 Jul 2019.

Vancouver:

Demone C. Partial Atomic Charge Methods for Simulating Porous Frameworks with a Net Charge and their Applications to Gas Separations in Zeolites . [Internet] [Thesis]. University of Ottawa; 2018. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/10393/38180.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Demone C. Partial Atomic Charge Methods for Simulating Porous Frameworks with a Net Charge and their Applications to Gas Separations in Zeolites . [Thesis]. University of Ottawa; 2018. Available from: http://hdl.handle.net/10393/38180

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Colorado State University

19. Billman, Mardi Marie. Force Field Models in Halogen Bonding.

Degree: PhD, Chemistry, 2019, Colorado State University

 Halogen bonding schemes have been proposed to replace those of hydrogen bonding in biomolecules, such as proteins and DNA, because halogens can counter-intuitively attract a… (more)

Subjects/Keywords: Force Field; Inorganic; Computational; Theoretical; Halogen Bonding

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APA (6th Edition):

Billman, M. M. (2019). Force Field Models in Halogen Bonding. (Doctoral Dissertation). Colorado State University. Retrieved from http://hdl.handle.net/10217/195259

Chicago Manual of Style (16th Edition):

Billman, Mardi Marie. “Force Field Models in Halogen Bonding.” 2019. Doctoral Dissertation, Colorado State University. Accessed July 22, 2019. http://hdl.handle.net/10217/195259.

MLA Handbook (7th Edition):

Billman, Mardi Marie. “Force Field Models in Halogen Bonding.” 2019. Web. 22 Jul 2019.

Vancouver:

Billman MM. Force Field Models in Halogen Bonding. [Internet] [Doctoral dissertation]. Colorado State University; 2019. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/10217/195259.

Council of Science Editors:

Billman MM. Force Field Models in Halogen Bonding. [Doctoral Dissertation]. Colorado State University; 2019. Available from: http://hdl.handle.net/10217/195259


University of Notre Dame

20. 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 July 22, 2019. 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. 22 Jul 2019.

Vancouver:

Berkel NT. Force Field Development for Ferrocene and the Prediction of Enantioselectivity</h1>. [Internet] [Masters thesis]. University of Notre Dame; 2017. [cited 2019 Jul 22]. 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


Rice University

21. Zhang, Yunsong. Physical models of cell migration and cell-ECM interactions.

Degree: PhD, 832, 2018, Rice University

 Cell migration is one of the most intriguing areas in cell biology, because it is crucial to many biological processes such as chemotaxis, inflammatory responses,… (more)

Subjects/Keywords: phase field; cell migration; traction force microscopy

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APA (6th Edition):

Zhang, Y. (2018). Physical models of cell migration and cell-ECM interactions. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/105819

Chicago Manual of Style (16th Edition):

Zhang, Yunsong. “Physical models of cell migration and cell-ECM interactions.” 2018. Doctoral Dissertation, Rice University. Accessed July 22, 2019. http://hdl.handle.net/1911/105819.

MLA Handbook (7th Edition):

Zhang, Yunsong. “Physical models of cell migration and cell-ECM interactions.” 2018. Web. 22 Jul 2019.

Vancouver:

Zhang Y. Physical models of cell migration and cell-ECM interactions. [Internet] [Doctoral dissertation]. Rice University; 2018. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/1911/105819.

Council of Science Editors:

Zhang Y. Physical models of cell migration and cell-ECM interactions. [Doctoral Dissertation]. Rice University; 2018. Available from: http://hdl.handle.net/1911/105819


Georgia Tech

22. Peebles, Gemma. Air Force asset management: preventive versus reactive work.

Degree: MS, Building Construction, 2017, Georgia Tech

 To combat reactive maintenance and the “run-to-failure” asset management model, the U.S. Air Force has taken steps to ensure facility condition assessment tracking and asset… (more)

Subjects/Keywords: Asset management; Air Force; Preventive maintenance; Reactive maintenance; Asset sustainment

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APA (6th Edition):

Peebles, G. (2017). Air Force asset management: preventive versus reactive work. (Masters Thesis). Georgia Tech. Retrieved from http://hdl.handle.net/1853/59305

Chicago Manual of Style (16th Edition):

Peebles, Gemma. “Air Force asset management: preventive versus reactive work.” 2017. Masters Thesis, Georgia Tech. Accessed July 22, 2019. http://hdl.handle.net/1853/59305.

MLA Handbook (7th Edition):

Peebles, Gemma. “Air Force asset management: preventive versus reactive work.” 2017. Web. 22 Jul 2019.

Vancouver:

Peebles G. Air Force asset management: preventive versus reactive work. [Internet] [Masters thesis]. Georgia Tech; 2017. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/1853/59305.

Council of Science Editors:

Peebles G. Air Force asset management: preventive versus reactive work. [Masters Thesis]. Georgia Tech; 2017. Available from: http://hdl.handle.net/1853/59305

23. Merabti, Karim. Yellow Fluorescent Protein : étude du π stacking : élaboration d'un modèle du déclin de fluorescence : Yellow Fluorescent Protein : study of π-stacking : development of a model of the fluorescence decay.

Degree: Docteur es, Chimie, 2015, Paris Saclay; Université Abou Bekr Belkaid (Tlemcen, Algérie)

Le cadre général de cette thèse est une étude théorique par chimie quantique et dynamique moléculaire de la relation entre la structure et la fluorescence… (more)

Subjects/Keywords: Champs de force; Amber; Chromophore; Yfp; Force field; Amber; Chromophore; Yfp

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APA (6th Edition):

Merabti, K. (2015). Yellow Fluorescent Protein : étude du π stacking : élaboration d'un modèle du déclin de fluorescence : Yellow Fluorescent Protein : study of π-stacking : development of a model of the fluorescence decay. (Doctoral Dissertation). Paris Saclay; Université Abou Bekr Belkaid (Tlemcen, Algérie). Retrieved from http://www.theses.fr/2015SACLS264

Chicago Manual of Style (16th Edition):

Merabti, Karim. “Yellow Fluorescent Protein : étude du π stacking : élaboration d'un modèle du déclin de fluorescence : Yellow Fluorescent Protein : study of π-stacking : development of a model of the fluorescence decay.” 2015. Doctoral Dissertation, Paris Saclay; Université Abou Bekr Belkaid (Tlemcen, Algérie). Accessed July 22, 2019. http://www.theses.fr/2015SACLS264.

MLA Handbook (7th Edition):

Merabti, Karim. “Yellow Fluorescent Protein : étude du π stacking : élaboration d'un modèle du déclin de fluorescence : Yellow Fluorescent Protein : study of π-stacking : development of a model of the fluorescence decay.” 2015. Web. 22 Jul 2019.

Vancouver:

Merabti K. Yellow Fluorescent Protein : étude du π stacking : élaboration d'un modèle du déclin de fluorescence : Yellow Fluorescent Protein : study of π-stacking : development of a model of the fluorescence decay. [Internet] [Doctoral dissertation]. Paris Saclay; Université Abou Bekr Belkaid (Tlemcen, Algérie); 2015. [cited 2019 Jul 22]. Available from: http://www.theses.fr/2015SACLS264.

Council of Science Editors:

Merabti K. Yellow Fluorescent Protein : étude du π stacking : élaboration d'un modèle du déclin de fluorescence : Yellow Fluorescent Protein : study of π-stacking : development of a model of the fluorescence decay. [Doctoral Dissertation]. Paris Saclay; Université Abou Bekr Belkaid (Tlemcen, Algérie); 2015. Available from: http://www.theses.fr/2015SACLS264


Texas A&M University

24. Tigli, Ahmet. Wetting and Adhesion in Alumina-Aluminum Metal-Ceramic Interfaces.

Degree: 2017, Texas A&M University

 In this work, we investigate the thermal and mechanical properties of aluminum metal and alumina (?- Al2O3) ceramics by performing molecular dynamic simulation (MD) using… (more)

Subjects/Keywords: wetting; aluminum/alumina interface; ReaxFF

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APA (6th Edition):

Tigli, A. (2017). Wetting and Adhesion in Alumina-Aluminum Metal-Ceramic Interfaces. (Thesis). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/161296

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Tigli, Ahmet. “Wetting and Adhesion in Alumina-Aluminum Metal-Ceramic Interfaces.” 2017. Thesis, Texas A&M University. Accessed July 22, 2019. http://hdl.handle.net/1969.1/161296.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Tigli, Ahmet. “Wetting and Adhesion in Alumina-Aluminum Metal-Ceramic Interfaces.” 2017. Web. 22 Jul 2019.

Vancouver:

Tigli A. Wetting and Adhesion in Alumina-Aluminum Metal-Ceramic Interfaces. [Internet] [Thesis]. Texas A&M University; 2017. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/1969.1/161296.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Tigli A. Wetting and Adhesion in Alumina-Aluminum Metal-Ceramic Interfaces. [Thesis]. Texas A&M University; 2017. Available from: http://hdl.handle.net/1969.1/161296

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Penn State University

25. Krishnasamy Bharathi, Arvind. ANALYSIS OF THE THERMAL PROPERTIES OF.

Degree: MS, Mechanical Engineering, 2010, Penn State University

 The objective of this paper is to determine the thermal conductivity of Zinc Oxide nanowire by equilibrium and non-equilibrium molecular dynamics (EMD and NEMD) simulations… (more)

Subjects/Keywords: nanowire; Zinc Oxide; ReaxFF

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APA (6th Edition):

Krishnasamy Bharathi, A. (2010). ANALYSIS OF THE THERMAL PROPERTIES OF. (Masters Thesis). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/11497

Chicago Manual of Style (16th Edition):

Krishnasamy Bharathi, Arvind. “ANALYSIS OF THE THERMAL PROPERTIES OF.” 2010. Masters Thesis, Penn State University. Accessed July 22, 2019. https://etda.libraries.psu.edu/catalog/11497.

MLA Handbook (7th Edition):

Krishnasamy Bharathi, Arvind. “ANALYSIS OF THE THERMAL PROPERTIES OF.” 2010. Web. 22 Jul 2019.

Vancouver:

Krishnasamy Bharathi A. ANALYSIS OF THE THERMAL PROPERTIES OF. [Internet] [Masters thesis]. Penn State University; 2010. [cited 2019 Jul 22]. Available from: https://etda.libraries.psu.edu/catalog/11497.

Council of Science Editors:

Krishnasamy Bharathi A. ANALYSIS OF THE THERMAL PROPERTIES OF. [Masters Thesis]. Penn State University; 2010. Available from: https://etda.libraries.psu.edu/catalog/11497

26. Castro Marcano, Fidel. Improved generation of large-scale atomistic representations and pyrolysis/combustion simulations of Illinois coal and coal char using the Reaxff reactive force field.

Degree: PhD, Energy and Mineral Engineering, 2012, Penn State University

 A highly automated molecular generation approach was implemented and coupled with reactive force field methods to create a new computational capability that enabled the investigation… (more)

Subjects/Keywords: coal structure; coal pyrolysis; char combustion; molecular modeling; ReaxFF; reactive molecular dynamics

…USING THE REAXFF REACTIVE FORCE FIELD Abstract …. Introduction… …USING AN ATOMISTIC CHAR REPRESENTATION AND THE REAXFF REACTIVE FORCE FIELD Abstract… …Coal pyrolysis and char combustion . Reactive molecular dynamics… …for the Illinois and sulfur-free coal models Summary of main products obtained from ReaxFF… …ReaxFF combustion simulation ..... Relative abundances of organic oxygen forms44 and… 

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APA (6th Edition):

Castro Marcano, F. (2012). Improved generation of large-scale atomistic representations and pyrolysis/combustion simulations of Illinois coal and coal char using the Reaxff reactive force field. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/16235

Chicago Manual of Style (16th Edition):

Castro Marcano, Fidel. “Improved generation of large-scale atomistic representations and pyrolysis/combustion simulations of Illinois coal and coal char using the Reaxff reactive force field.” 2012. Doctoral Dissertation, Penn State University. Accessed July 22, 2019. https://etda.libraries.psu.edu/catalog/16235.

MLA Handbook (7th Edition):

Castro Marcano, Fidel. “Improved generation of large-scale atomistic representations and pyrolysis/combustion simulations of Illinois coal and coal char using the Reaxff reactive force field.” 2012. Web. 22 Jul 2019.

Vancouver:

Castro Marcano F. Improved generation of large-scale atomistic representations and pyrolysis/combustion simulations of Illinois coal and coal char using the Reaxff reactive force field. [Internet] [Doctoral dissertation]. Penn State University; 2012. [cited 2019 Jul 22]. Available from: https://etda.libraries.psu.edu/catalog/16235.

Council of Science Editors:

Castro Marcano F. Improved generation of large-scale atomistic representations and pyrolysis/combustion simulations of Illinois coal and coal char using the Reaxff reactive force field. [Doctoral Dissertation]. Penn State University; 2012. Available from: https://etda.libraries.psu.edu/catalog/16235

27. Atmani, Léa. Study of organic matter decomposition under geological conditions from replica exchange molecular dynamics simulations : Etude de la décomposition de matière organique dans des conditions géologiques par simulations numériques de replica exchange molecular dynamics.

Degree: Docteur es, Matière condensée et Nanosciences, 2017, Aix Marseille Université

Pétrole et gaz proviennent de la décomposition de la matière organique dans la croûte terrestre. En s’enfouissant, les résidus organiques se décomposent en un solide… (more)

Subjects/Keywords: Kérogène; Remd; Simulations; Gaz; Pétrole; Gaz de schistes; Matière organique; Lammps; ReaxFF; Cellulose; Lignine; Van Krevelen; Hydrocarbures; Simulations Numériques; Carbone; Potentiel réactif; Carbone amorphe; Thermodynamique; Géologie; Roche mère; Maturation; Dynamique Moléculaire; Pyrolyse; Kerogen; Remd; Replica Exchange Molecular Dynamics; Gas; Shale Gas; Oil; Organic Matter; Lammps; ReaxFF; Cellulose; Lignin; Van Krevelen; Pyrolysis; Hydrocarbons; Numerical simulations; Carbon; Reactive Potential; Amorphous Carbon; Thermodynamics; Petroleum Geology; Source rocks; Maturation; Molecular Dynamics; 530

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APA (6th Edition):

Atmani, L. (2017). Study of organic matter decomposition under geological conditions from replica exchange molecular dynamics simulations : Etude de la décomposition de matière organique dans des conditions géologiques par simulations numériques de replica exchange molecular dynamics. (Doctoral Dissertation). Aix Marseille Université. Retrieved from http://www.theses.fr/2017AIXM0104

Chicago Manual of Style (16th Edition):

Atmani, Léa. “Study of organic matter decomposition under geological conditions from replica exchange molecular dynamics simulations : Etude de la décomposition de matière organique dans des conditions géologiques par simulations numériques de replica exchange molecular dynamics.” 2017. Doctoral Dissertation, Aix Marseille Université. Accessed July 22, 2019. http://www.theses.fr/2017AIXM0104.

MLA Handbook (7th Edition):

Atmani, Léa. “Study of organic matter decomposition under geological conditions from replica exchange molecular dynamics simulations : Etude de la décomposition de matière organique dans des conditions géologiques par simulations numériques de replica exchange molecular dynamics.” 2017. Web. 22 Jul 2019.

Vancouver:

Atmani L. Study of organic matter decomposition under geological conditions from replica exchange molecular dynamics simulations : Etude de la décomposition de matière organique dans des conditions géologiques par simulations numériques de replica exchange molecular dynamics. [Internet] [Doctoral dissertation]. Aix Marseille Université 2017. [cited 2019 Jul 22]. Available from: http://www.theses.fr/2017AIXM0104.

Council of Science Editors:

Atmani L. Study of organic matter decomposition under geological conditions from replica exchange molecular dynamics simulations : Etude de la décomposition de matière organique dans des conditions géologiques par simulations numériques de replica exchange molecular dynamics. [Doctoral Dissertation]. Aix Marseille Université 2017. Available from: http://www.theses.fr/2017AIXM0104


Colorado School of Mines

28. Ding, Dong. Application of the Lagrangian particle-tracking method to simulating mixing-limited, field-scale biodegradation.

Degree: PhD, Geology and Geological Engineering, 2017, Colorado School of Mines

 Measured (or fitted) reaction rates at field-scale sites are commonly observed significantly lower than batch-scale rates. The reduced rates are usually attributed to poor mixing… (more)

Subjects/Keywords: Field scale; Michaelis–Menten kinetics; Biodegradation; Reactive transport; Lagrangian particle method

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APA (6th Edition):

Ding, D. (2017). Application of the Lagrangian particle-tracking method to simulating mixing-limited, field-scale biodegradation. (Doctoral Dissertation). Colorado School of Mines. Retrieved from http://hdl.handle.net/11124/170610

Chicago Manual of Style (16th Edition):

Ding, Dong. “Application of the Lagrangian particle-tracking method to simulating mixing-limited, field-scale biodegradation.” 2017. Doctoral Dissertation, Colorado School of Mines. Accessed July 22, 2019. http://hdl.handle.net/11124/170610.

MLA Handbook (7th Edition):

Ding, Dong. “Application of the Lagrangian particle-tracking method to simulating mixing-limited, field-scale biodegradation.” 2017. Web. 22 Jul 2019.

Vancouver:

Ding D. Application of the Lagrangian particle-tracking method to simulating mixing-limited, field-scale biodegradation. [Internet] [Doctoral dissertation]. Colorado School of Mines; 2017. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/11124/170610.

Council of Science Editors:

Ding D. Application of the Lagrangian particle-tracking method to simulating mixing-limited, field-scale biodegradation. [Doctoral Dissertation]. Colorado School of Mines; 2017. Available from: http://hdl.handle.net/11124/170610


Colorado School of Mines

29. Narayanan, Badri. Understanding structure-property relationships in beta-eucryptite through atomistic simulations.

Degree: PhD, Metallurgical and Materials Engineering, 2007, Colorado School of Mines

 Beta-eucryptite (LiAlSiO4) has drawn widespread commercial and academic interests due to its exotic physical properties, mainly, negative thermal expansion. The present study employs a combination… (more)

Subjects/Keywords: Radiation Tolerance; Ceramics; Density Functional Theory; Lithium Aluminum Silicates; Phase Transition; Reactive Force Field; Density functionals; Glass-ceramics; Expansion (Heat); Radiation tolerance; Phase transformations (Statistical physics)

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Narayanan, B. (2007). Understanding structure-property relationships in beta-eucryptite through atomistic simulations. (Doctoral Dissertation). Colorado School of Mines. Retrieved from http://hdl.handle.net/11124/79468

Chicago Manual of Style (16th Edition):

Narayanan, Badri. “Understanding structure-property relationships in beta-eucryptite through atomistic simulations.” 2007. Doctoral Dissertation, Colorado School of Mines. Accessed July 22, 2019. http://hdl.handle.net/11124/79468.

MLA Handbook (7th Edition):

Narayanan, Badri. “Understanding structure-property relationships in beta-eucryptite through atomistic simulations.” 2007. Web. 22 Jul 2019.

Vancouver:

Narayanan B. Understanding structure-property relationships in beta-eucryptite through atomistic simulations. [Internet] [Doctoral dissertation]. Colorado School of Mines; 2007. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/11124/79468.

Council of Science Editors:

Narayanan B. Understanding structure-property relationships in beta-eucryptite through atomistic simulations. [Doctoral Dissertation]. Colorado School of Mines; 2007. Available from: http://hdl.handle.net/11124/79468


Universidade do Rio Grande do Sul

30. Correa, Cleiton Silva. Efeitos de três diferentes tipos de treinamento de força das adaptações neuromuculares e morfológicas no desempenho de capacidades funcionais em mulheres idosas.

Degree: 2011, Universidade do Rio Grande do Sul

Os diferentes tipos de treinamento de força (TF) apresentam distintas adaptações do tecido muscular como o desenvolvimento de força máxima, potência e/ou força reativa muscular.… (more)

Subjects/Keywords: Strength training; Treinamento de força; Avaliação funcional; Reactive force; Mulher; Functional capacity; Elderly women; Idosos

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Correa, C. S. (2011). Efeitos de três diferentes tipos de treinamento de força das adaptações neuromuculares e morfológicas no desempenho de capacidades funcionais em mulheres idosas. (Thesis). Universidade do Rio Grande do Sul. Retrieved from http://hdl.handle.net/10183/33313

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Correa, Cleiton Silva. “Efeitos de três diferentes tipos de treinamento de força das adaptações neuromuculares e morfológicas no desempenho de capacidades funcionais em mulheres idosas.” 2011. Thesis, Universidade do Rio Grande do Sul. Accessed July 22, 2019. http://hdl.handle.net/10183/33313.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Correa, Cleiton Silva. “Efeitos de três diferentes tipos de treinamento de força das adaptações neuromuculares e morfológicas no desempenho de capacidades funcionais em mulheres idosas.” 2011. Web. 22 Jul 2019.

Vancouver:

Correa CS. Efeitos de três diferentes tipos de treinamento de força das adaptações neuromuculares e morfológicas no desempenho de capacidades funcionais em mulheres idosas. [Internet] [Thesis]. Universidade do Rio Grande do Sul; 2011. [cited 2019 Jul 22]. Available from: http://hdl.handle.net/10183/33313.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Correa CS. Efeitos de três diferentes tipos de treinamento de força das adaptações neuromuculares e morfológicas no desempenho de capacidades funcionais em mulheres idosas. [Thesis]. Universidade do Rio Grande do Sul; 2011. Available from: http://hdl.handle.net/10183/33313

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

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