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You searched for subject:( Potential Energy Surfaces ). Showing records 1 – 30 of 43903 total matches.

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University of Missouri – Columbia

1. Shi, Yi, 1984-. A study of interpolating moving least-squares method on fitting potential energy surface: Study of interpolating moving least squares method on fitting potential energy surface.

Degree: 2016, University of Missouri – Columbia

 Interpolating moving least-squares method (IMLS) is a highly accurate fitting method. There are a lot of studies on how to use IMLS to fit potential(more)

Subjects/Keywords: Potential energy surfaces; Least squares

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APA (6th Edition):

Shi, Yi, 1. (2016). A study of interpolating moving least-squares method on fitting potential energy surface: Study of interpolating moving least squares method on fitting potential energy surface. (Thesis). University of Missouri – Columbia. Retrieved from https://doi.org/10.32469/10355/57265

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):

Shi, Yi, 1984-. “A study of interpolating moving least-squares method on fitting potential energy surface: Study of interpolating moving least squares method on fitting potential energy surface.” 2016. Thesis, University of Missouri – Columbia. Accessed September 22, 2020. https://doi.org/10.32469/10355/57265.

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

MLA Handbook (7th Edition):

Shi, Yi, 1984-. “A study of interpolating moving least-squares method on fitting potential energy surface: Study of interpolating moving least squares method on fitting potential energy surface.” 2016. Web. 22 Sep 2020.

Vancouver:

Shi, Yi 1. A study of interpolating moving least-squares method on fitting potential energy surface: Study of interpolating moving least squares method on fitting potential energy surface. [Internet] [Thesis]. University of Missouri – Columbia; 2016. [cited 2020 Sep 22]. Available from: https://doi.org/10.32469/10355/57265.

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

Council of Science Editors:

Shi, Yi 1. A study of interpolating moving least-squares method on fitting potential energy surface: Study of interpolating moving least squares method on fitting potential energy surface. [Thesis]. University of Missouri – Columbia; 2016. Available from: https://doi.org/10.32469/10355/57265

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

2. yao, rong. Characterization of ETBE + Cl and Isooctane + Cl Combustion Products using Synchrotron Photoionization.

Degree: MSin Chemistry, Chemistry, 2016, University of San Francisco

  The low temperature (298 – 700 K) oxidation characterizations of a series of fuel additives (ETBE and isooctane) were studied at advanced light source… (more)

Subjects/Keywords: photoionization; biofuel; potential energy surfaces; Physical Chemistry

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APA (6th Edition):

yao, r. (2016). Characterization of ETBE + Cl and Isooctane + Cl Combustion Products using Synchrotron Photoionization. (Thesis). University of San Francisco. Retrieved from https://repository.usfca.edu/thes/188

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):

yao, rong. “Characterization of ETBE + Cl and Isooctane + Cl Combustion Products using Synchrotron Photoionization.” 2016. Thesis, University of San Francisco. Accessed September 22, 2020. https://repository.usfca.edu/thes/188.

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

MLA Handbook (7th Edition):

yao, rong. “Characterization of ETBE + Cl and Isooctane + Cl Combustion Products using Synchrotron Photoionization.” 2016. Web. 22 Sep 2020.

Vancouver:

yao r. Characterization of ETBE + Cl and Isooctane + Cl Combustion Products using Synchrotron Photoionization. [Internet] [Thesis]. University of San Francisco; 2016. [cited 2020 Sep 22]. Available from: https://repository.usfca.edu/thes/188.

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

Council of Science Editors:

yao r. Characterization of ETBE + Cl and Isooctane + Cl Combustion Products using Synchrotron Photoionization. [Thesis]. University of San Francisco; 2016. Available from: https://repository.usfca.edu/thes/188

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


Texas Tech University

3. Sadasivam, Dhandapani V. Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions.

Degree: Chemistry, 2006, Texas Tech University

 Transition states are central to our understanding of the mechanism of reactions; especially in organic chemistry. This dissertation is aimed at understanding some unique transition… (more)

Subjects/Keywords: Potential energy surfaces

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APA (6th Edition):

Sadasivam, D. V. (2006). Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions. (Thesis). Texas Tech University. Retrieved from http://hdl.handle.net/2346/11743

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):

Sadasivam, Dhandapani V. “Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions.” 2006. Thesis, Texas Tech University. Accessed September 22, 2020. http://hdl.handle.net/2346/11743.

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

MLA Handbook (7th Edition):

Sadasivam, Dhandapani V. “Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions.” 2006. Web. 22 Sep 2020.

Vancouver:

Sadasivam DV. Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions. [Internet] [Thesis]. Texas Tech University; 2006. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/2346/11743.

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

Council of Science Editors:

Sadasivam DV. Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions. [Thesis]. Texas Tech University; 2006. Available from: http://hdl.handle.net/2346/11743

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


Michigan State University

4. Pimienta, Ian Sedrick O. New coupled-cluster methods for molecular potential energy surfaces.

Degree: PhD, Department of Chemistry, 2003, Michigan State University

Subjects/Keywords: Potential energy surfaces; Quantum chemistry

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APA (6th Edition):

Pimienta, I. S. O. (2003). New coupled-cluster methods for molecular potential energy surfaces. (Doctoral Dissertation). Michigan State University. Retrieved from http://etd.lib.msu.edu/islandora/object/etd:32986

Chicago Manual of Style (16th Edition):

Pimienta, Ian Sedrick O. “New coupled-cluster methods for molecular potential energy surfaces.” 2003. Doctoral Dissertation, Michigan State University. Accessed September 22, 2020. http://etd.lib.msu.edu/islandora/object/etd:32986.

MLA Handbook (7th Edition):

Pimienta, Ian Sedrick O. “New coupled-cluster methods for molecular potential energy surfaces.” 2003. Web. 22 Sep 2020.

Vancouver:

Pimienta ISO. New coupled-cluster methods for molecular potential energy surfaces. [Internet] [Doctoral dissertation]. Michigan State University; 2003. [cited 2020 Sep 22]. Available from: http://etd.lib.msu.edu/islandora/object/etd:32986.

Council of Science Editors:

Pimienta ISO. New coupled-cluster methods for molecular potential energy surfaces. [Doctoral Dissertation]. Michigan State University; 2003. Available from: http://etd.lib.msu.edu/islandora/object/etd:32986

5. Sadasivam, Dhandapani V. Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions.

Degree: Chemistry, 2006, Texas Tech University

 Transition states are central to our understanding of the mechanism of reactions; especially in organic chemistry. This dissertation is aimed at understanding some unique transition… (more)

Subjects/Keywords: Potential energy surfaces; Pseudopericyclic

…127 xv CHAPTER I INTRODUCTION 1.1 Potential Energy Surfaces There is usually a barrier… …unusual potential energy surfaces. Here, some transition structures with unique surfaces are… …unique transition states and energy surfaces. Both theoretical and experimental methods are… …Study of these revealed two interesting features of the calculated energy surfaces. First… …corner”. An extension of sequential transition states to energy surfaces for chemical reactions… 

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APA (6th Edition):

Sadasivam, D. V. (2006). Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions. (Thesis). Texas Tech University. Retrieved from http://hdl.handle.net/2346/1189

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):

Sadasivam, Dhandapani V. “Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions.” 2006. Thesis, Texas Tech University. Accessed September 22, 2020. http://hdl.handle.net/2346/1189.

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

MLA Handbook (7th Edition):

Sadasivam, Dhandapani V. “Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions.” 2006. Web. 22 Sep 2020.

Vancouver:

Sadasivam DV. Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions. [Internet] [Thesis]. Texas Tech University; 2006. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/2346/1189.

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

Council of Science Editors:

Sadasivam DV. Theoretical and experimental studies of some unusual potential energy surfaces and pseudopericyclic reactions. [Thesis]. Texas Tech University; 2006. Available from: http://hdl.handle.net/2346/1189

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


Laurentian University

6. Laverdure, Laura Bray. A generalized electronic diabatic model applied to two-state reactions.

Degree: 2015, Laurentian University

 A generalized electronic diabatic model for chemical reactions includes a physical mechanism for the transition from a reactant-like to a product-like quantum state, namely, an… (more)

Subjects/Keywords: Diabatic functions; Potential energy surfaces; External fields; Semi-classical models

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APA (6th Edition):

Laverdure, L. B. (2015). A generalized electronic diabatic model applied to two-state reactions. (Thesis). Laurentian University. Retrieved from https://zone.biblio.laurentian.ca/dspace/handle/10219/2311

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):

Laverdure, Laura Bray. “A generalized electronic diabatic model applied to two-state reactions. ” 2015. Thesis, Laurentian University. Accessed September 22, 2020. https://zone.biblio.laurentian.ca/dspace/handle/10219/2311.

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

MLA Handbook (7th Edition):

Laverdure, Laura Bray. “A generalized electronic diabatic model applied to two-state reactions. ” 2015. Web. 22 Sep 2020.

Vancouver:

Laverdure LB. A generalized electronic diabatic model applied to two-state reactions. [Internet] [Thesis]. Laurentian University; 2015. [cited 2020 Sep 22]. Available from: https://zone.biblio.laurentian.ca/dspace/handle/10219/2311.

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

Council of Science Editors:

Laverdure LB. A generalized electronic diabatic model applied to two-state reactions. [Thesis]. Laurentian University; 2015. Available from: https://zone.biblio.laurentian.ca/dspace/handle/10219/2311

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

7. Österbacka, Nicklas. Neural Network Potentials for Molecule- Surface Interactions .

Degree: Chalmers tekniska högskola / Institutionen för fysik, 2019, Chalmers University of Technology

 A method of approximating the potential energy surface (PES) of molecules interacting with crystalline surfaces was used to find an analytic representation of the interactions… (more)

Subjects/Keywords: density functional theory; artificial neural networks; potential energy surfaces; molecular dynamics

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APA (6th Edition):

Österbacka, N. (2019). Neural Network Potentials for Molecule- Surface Interactions . (Thesis). Chalmers University of Technology. Retrieved from http://hdl.handle.net/20.500.12380/300340

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):

Österbacka, Nicklas. “Neural Network Potentials for Molecule- Surface Interactions .” 2019. Thesis, Chalmers University of Technology. Accessed September 22, 2020. http://hdl.handle.net/20.500.12380/300340.

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

MLA Handbook (7th Edition):

Österbacka, Nicklas. “Neural Network Potentials for Molecule- Surface Interactions .” 2019. Web. 22 Sep 2020.

Vancouver:

Österbacka N. Neural Network Potentials for Molecule- Surface Interactions . [Internet] [Thesis]. Chalmers University of Technology; 2019. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/20.500.12380/300340.

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

Council of Science Editors:

Österbacka N. Neural Network Potentials for Molecule- Surface Interactions . [Thesis]. Chalmers University of Technology; 2019. Available from: http://hdl.handle.net/20.500.12380/300340

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


University of Minnesota

8. Bender, Jason. Multiscale Computational Analysis of Nitrogen and Oxygen Gas-Phase Thermochemistry in Hypersonic Flows.

Degree: PhD, Aerospace Engineering and Mechanics, 2016, University of Minnesota

 Understanding hypersonic aerodynamics is important for the design of next generation aerospace vehicles for space exploration, national security, and other applications. Ground-level experimental studies of… (more)

Subjects/Keywords: Computational fluid dynamics; Hypersonic aerodynamics; Molecular dynamics; Potential energy surfaces; Thermal nonequilibrium; Trajectory calculations

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APA (6th Edition):

Bender, J. (2016). Multiscale Computational Analysis of Nitrogen and Oxygen Gas-Phase Thermochemistry in Hypersonic Flows. (Doctoral Dissertation). University of Minnesota. Retrieved from http://hdl.handle.net/11299/178972

Chicago Manual of Style (16th Edition):

Bender, Jason. “Multiscale Computational Analysis of Nitrogen and Oxygen Gas-Phase Thermochemistry in Hypersonic Flows.” 2016. Doctoral Dissertation, University of Minnesota. Accessed September 22, 2020. http://hdl.handle.net/11299/178972.

MLA Handbook (7th Edition):

Bender, Jason. “Multiscale Computational Analysis of Nitrogen and Oxygen Gas-Phase Thermochemistry in Hypersonic Flows.” 2016. Web. 22 Sep 2020.

Vancouver:

Bender J. Multiscale Computational Analysis of Nitrogen and Oxygen Gas-Phase Thermochemistry in Hypersonic Flows. [Internet] [Doctoral dissertation]. University of Minnesota; 2016. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/11299/178972.

Council of Science Editors:

Bender J. Multiscale Computational Analysis of Nitrogen and Oxygen Gas-Phase Thermochemistry in Hypersonic Flows. [Doctoral Dissertation]. University of Minnesota; 2016. Available from: http://hdl.handle.net/11299/178972


Texas Tech University

9. Chang, Daniel Ta-Jen. Quantum mechanical studies of weakly bound molecular ions.

Degree: Chemistry, 2002, Texas Tech University

 The study of weakly bound complexes constitutes an active field of research. High-resolution experimental spectra are necessary to provide precise measurements of the intermolecular forces… (more)

Subjects/Keywords: Potential energy surfaces; Photoionization; Electronic structure

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APA (6th Edition):

Chang, D. T. (2002). Quantum mechanical studies of weakly bound molecular ions. (Thesis). Texas Tech University. Retrieved from http://hdl.handle.net/2346/9503

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):

Chang, Daniel Ta-Jen. “Quantum mechanical studies of weakly bound molecular ions.” 2002. Thesis, Texas Tech University. Accessed September 22, 2020. http://hdl.handle.net/2346/9503.

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

MLA Handbook (7th Edition):

Chang, Daniel Ta-Jen. “Quantum mechanical studies of weakly bound molecular ions.” 2002. Web. 22 Sep 2020.

Vancouver:

Chang DT. Quantum mechanical studies of weakly bound molecular ions. [Internet] [Thesis]. Texas Tech University; 2002. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/2346/9503.

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

Council of Science Editors:

Chang DT. Quantum mechanical studies of weakly bound molecular ions. [Thesis]. Texas Tech University; 2002. Available from: http://hdl.handle.net/2346/9503

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


Universidad de Extremadura

10. Monge Palacios, Manuel. Construcción de superficies de energía potencial en sistemas poliatómicos. Evolucionando desde reacciones directas a complejas. Estudio cinético y dinámico .

Degree: 2014, Universidad de Extremadura

 En esta Tesis Doctoral se construyeron las superficies de energía potencial de las reacciones entre el amoniaco y el radical hidroxilo y entre el amoniaco… (more)

Subjects/Keywords: Superficie de energía potencial; Constantes de velocidad; Sección eficaz; Potential energy surfaces; Cross section

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APA (6th Edition):

Monge Palacios, M. (2014). Construcción de superficies de energía potencial en sistemas poliatómicos. Evolucionando desde reacciones directas a complejas. Estudio cinético y dinámico . (Thesis). Universidad de Extremadura. Retrieved from http://hdl.handle.net/10662/836

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):

Monge Palacios, Manuel. “Construcción de superficies de energía potencial en sistemas poliatómicos. Evolucionando desde reacciones directas a complejas. Estudio cinético y dinámico .” 2014. Thesis, Universidad de Extremadura. Accessed September 22, 2020. http://hdl.handle.net/10662/836.

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

MLA Handbook (7th Edition):

Monge Palacios, Manuel. “Construcción de superficies de energía potencial en sistemas poliatómicos. Evolucionando desde reacciones directas a complejas. Estudio cinético y dinámico .” 2014. Web. 22 Sep 2020.

Vancouver:

Monge Palacios M. Construcción de superficies de energía potencial en sistemas poliatómicos. Evolucionando desde reacciones directas a complejas. Estudio cinético y dinámico . [Internet] [Thesis]. Universidad de Extremadura; 2014. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/10662/836.

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

Council of Science Editors:

Monge Palacios M. Construcción de superficies de energía potencial en sistemas poliatómicos. Evolucionando desde reacciones directas a complejas. Estudio cinético y dinámico . [Thesis]. Universidad de Extremadura; 2014. Available from: http://hdl.handle.net/10662/836

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


University of Georgia

11. Speakman, Lucas Daniel. Potential energy surfaces of small molecules and cations.

Degree: 2014, University of Georgia

 Precise thermochemical properties of benzaldehyde, gallium pentahydride, boron pentahydride, aluminum pentahydride, ozone, and silicon dicarbide have been determined through systematic extrapolations of ab initio energies… (more)

Subjects/Keywords: computational chemistry; Coupled Cluster; potential energy surfaces; benzaldehyde; GaH5; BH5; AlH5; SiC2

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APA (6th Edition):

Speakman, L. D. (2014). Potential energy surfaces of small molecules and cations. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/26499

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):

Speakman, Lucas Daniel. “Potential energy surfaces of small molecules and cations.” 2014. Thesis, University of Georgia. Accessed September 22, 2020. http://hdl.handle.net/10724/26499.

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

MLA Handbook (7th Edition):

Speakman, Lucas Daniel. “Potential energy surfaces of small molecules and cations.” 2014. Web. 22 Sep 2020.

Vancouver:

Speakman LD. Potential energy surfaces of small molecules and cations. [Internet] [Thesis]. University of Georgia; 2014. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/10724/26499.

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

Council of Science Editors:

Speakman LD. Potential energy surfaces of small molecules and cations. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/26499

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

12. Ibargüen becerra, César. Effet des forces de van der Waals sur la dynamique de l'azote et de l'hydrogène en interaction avec la surface de W(100) : Influence of van der Waals forces in the dynamics of nitrogen and hydrogen in interaction with W(100) surface.

Degree: Docteur es, Chimie Physique, 2019, Bordeaux

Une littérature scientifique nourrie est consacrée aux processus élémentaires hétérogènes se produisant à l’interface gaz-solide en raison de leur rôle clé dans de nombreux domaines.… (more)

Subjects/Keywords: Surfaces d’énergie potentielle; Simulations numériques; Dynamique réactionnelle; Catalyse heterogéne; Science des surfaces; Surface science; Heterogeneous catalysis; Reaction dynamics; Numerical simulations; Potential energy surfaces

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APA (6th Edition):

Ibargüen becerra, C. (2019). Effet des forces de van der Waals sur la dynamique de l'azote et de l'hydrogène en interaction avec la surface de W(100) : Influence of van der Waals forces in the dynamics of nitrogen and hydrogen in interaction with W(100) surface. (Doctoral Dissertation). Bordeaux. Retrieved from http://www.theses.fr/2019BORD0261

Chicago Manual of Style (16th Edition):

Ibargüen becerra, César. “Effet des forces de van der Waals sur la dynamique de l'azote et de l'hydrogène en interaction avec la surface de W(100) : Influence of van der Waals forces in the dynamics of nitrogen and hydrogen in interaction with W(100) surface.” 2019. Doctoral Dissertation, Bordeaux. Accessed September 22, 2020. http://www.theses.fr/2019BORD0261.

MLA Handbook (7th Edition):

Ibargüen becerra, César. “Effet des forces de van der Waals sur la dynamique de l'azote et de l'hydrogène en interaction avec la surface de W(100) : Influence of van der Waals forces in the dynamics of nitrogen and hydrogen in interaction with W(100) surface.” 2019. Web. 22 Sep 2020.

Vancouver:

Ibargüen becerra C. Effet des forces de van der Waals sur la dynamique de l'azote et de l'hydrogène en interaction avec la surface de W(100) : Influence of van der Waals forces in the dynamics of nitrogen and hydrogen in interaction with W(100) surface. [Internet] [Doctoral dissertation]. Bordeaux; 2019. [cited 2020 Sep 22]. Available from: http://www.theses.fr/2019BORD0261.

Council of Science Editors:

Ibargüen becerra C. Effet des forces de van der Waals sur la dynamique de l'azote et de l'hydrogène en interaction avec la surface de W(100) : Influence of van der Waals forces in the dynamics of nitrogen and hydrogen in interaction with W(100) surface. [Doctoral Dissertation]. Bordeaux; 2019. Available from: http://www.theses.fr/2019BORD0261


University of Sydney

13. Kolmann, Stephen. Accurate studies of weakly bound systems .

Degree: 2014, University of Sydney

 This thesis investigates the “grand challenge” problem of hydrogen storage. We use H2 binding to Li+-doped benzene as a model for Li-doped metal-organic framework (MOF)… (more)

Subjects/Keywords: Path integral Monte Carlo; Quantum diffusion Monte Carlo; Potential energy surfaces; Anharmonic enthalpy corrections; Hydrogen storage

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APA (6th Edition):

Kolmann, S. (2014). Accurate studies of weakly bound systems . (Thesis). University of Sydney. Retrieved from http://hdl.handle.net/2123/12895

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):

Kolmann, Stephen. “Accurate studies of weakly bound systems .” 2014. Thesis, University of Sydney. Accessed September 22, 2020. http://hdl.handle.net/2123/12895.

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

MLA Handbook (7th Edition):

Kolmann, Stephen. “Accurate studies of weakly bound systems .” 2014. Web. 22 Sep 2020.

Vancouver:

Kolmann S. Accurate studies of weakly bound systems . [Internet] [Thesis]. University of Sydney; 2014. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/2123/12895.

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

Council of Science Editors:

Kolmann S. Accurate studies of weakly bound systems . [Thesis]. University of Sydney; 2014. Available from: http://hdl.handle.net/2123/12895

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


University of Louisville

14. Garabato, Brady D. Computational modeling of electronically excited states in cobalamin-dependent reactions.

Degree: PhD, 2018, University of Louisville

  The current understanding of the photolytic properties of Vitamin B12 derivatives or cobalamins are summarized from a computational point of view. The focus is… (more)

Subjects/Keywords: b12; photochemistry; DFT; TDDFT; CASSCF; spin orbit coupling; excited states; cobalamins; potential energy surfaces; photoexcitation; Physical Chemistry

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APA (6th Edition):

Garabato, B. D. (2018). Computational modeling of electronically excited states in cobalamin-dependent reactions. (Doctoral Dissertation). University of Louisville. Retrieved from 10.18297/etd/2896 ; https://ir.library.louisville.edu/etd/2896

Chicago Manual of Style (16th Edition):

Garabato, Brady D. “Computational modeling of electronically excited states in cobalamin-dependent reactions.” 2018. Doctoral Dissertation, University of Louisville. Accessed September 22, 2020. 10.18297/etd/2896 ; https://ir.library.louisville.edu/etd/2896.

MLA Handbook (7th Edition):

Garabato, Brady D. “Computational modeling of electronically excited states in cobalamin-dependent reactions.” 2018. Web. 22 Sep 2020.

Vancouver:

Garabato BD. Computational modeling of electronically excited states in cobalamin-dependent reactions. [Internet] [Doctoral dissertation]. University of Louisville; 2018. [cited 2020 Sep 22]. Available from: 10.18297/etd/2896 ; https://ir.library.louisville.edu/etd/2896.

Council of Science Editors:

Garabato BD. Computational modeling of electronically excited states in cobalamin-dependent reactions. [Doctoral Dissertation]. University of Louisville; 2018. Available from: 10.18297/etd/2896 ; https://ir.library.louisville.edu/etd/2896


Michigan State University

15. Golovich, Elizabeth Carson. Dynamic-absorption contours : analysis of wave-packet motion on ground-state and excited-state potential energy surfaces.

Degree: PhD, Department of Chemistry, 2005, Michigan State University

Subjects/Keywords: Potential energy surfaces; Wave packets; Quantum chemistry

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APA (6th Edition):

Golovich, E. C. (2005). Dynamic-absorption contours : analysis of wave-packet motion on ground-state and excited-state potential energy surfaces. (Doctoral Dissertation). Michigan State University. Retrieved from http://etd.lib.msu.edu/islandora/object/etd:33489

Chicago Manual of Style (16th Edition):

Golovich, Elizabeth Carson. “Dynamic-absorption contours : analysis of wave-packet motion on ground-state and excited-state potential energy surfaces.” 2005. Doctoral Dissertation, Michigan State University. Accessed September 22, 2020. http://etd.lib.msu.edu/islandora/object/etd:33489.

MLA Handbook (7th Edition):

Golovich, Elizabeth Carson. “Dynamic-absorption contours : analysis of wave-packet motion on ground-state and excited-state potential energy surfaces.” 2005. Web. 22 Sep 2020.

Vancouver:

Golovich EC. Dynamic-absorption contours : analysis of wave-packet motion on ground-state and excited-state potential energy surfaces. [Internet] [Doctoral dissertation]. Michigan State University; 2005. [cited 2020 Sep 22]. Available from: http://etd.lib.msu.edu/islandora/object/etd:33489.

Council of Science Editors:

Golovich EC. Dynamic-absorption contours : analysis of wave-packet motion on ground-state and excited-state potential energy surfaces. [Doctoral Dissertation]. Michigan State University; 2005. Available from: http://etd.lib.msu.edu/islandora/object/etd:33489


University of Aberdeen

16. Goode, Charlotte Hannah Frances. The potential energy surface and vibrational dynamics of isomerising silylidene.

Degree: Dept. of Chemistry., 2017, University of Aberdeen

Subjects/Keywords: Organosilicon compounds.; Potential energy surfaces.; Vibrational spectra.; Frequency stability.

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APA (6th Edition):

Goode, C. H. F. (2017). The potential energy surface and vibrational dynamics of isomerising silylidene. (Doctoral Dissertation). University of Aberdeen. Retrieved from http://digitool.abdn.ac.uk:80/webclient/DeliveryManager?application=DIGITOOL-3&owner=resourcediscovery&custom_att_2=simple_viewer&pid=236306 ; http://digitool.abdn.ac.uk:1801/webclient/DeliveryManager?pid=236306&custom_att_2=simple_viewer

Chicago Manual of Style (16th Edition):

Goode, Charlotte Hannah Frances. “The potential energy surface and vibrational dynamics of isomerising silylidene.” 2017. Doctoral Dissertation, University of Aberdeen. Accessed September 22, 2020. http://digitool.abdn.ac.uk:80/webclient/DeliveryManager?application=DIGITOOL-3&owner=resourcediscovery&custom_att_2=simple_viewer&pid=236306 ; http://digitool.abdn.ac.uk:1801/webclient/DeliveryManager?pid=236306&custom_att_2=simple_viewer.

MLA Handbook (7th Edition):

Goode, Charlotte Hannah Frances. “The potential energy surface and vibrational dynamics of isomerising silylidene.” 2017. Web. 22 Sep 2020.

Vancouver:

Goode CHF. The potential energy surface and vibrational dynamics of isomerising silylidene. [Internet] [Doctoral dissertation]. University of Aberdeen; 2017. [cited 2020 Sep 22]. Available from: http://digitool.abdn.ac.uk:80/webclient/DeliveryManager?application=DIGITOOL-3&owner=resourcediscovery&custom_att_2=simple_viewer&pid=236306 ; http://digitool.abdn.ac.uk:1801/webclient/DeliveryManager?pid=236306&custom_att_2=simple_viewer.

Council of Science Editors:

Goode CHF. The potential energy surface and vibrational dynamics of isomerising silylidene. [Doctoral Dissertation]. University of Aberdeen; 2017. Available from: http://digitool.abdn.ac.uk:80/webclient/DeliveryManager?application=DIGITOOL-3&owner=resourcediscovery&custom_att_2=simple_viewer&pid=236306 ; http://digitool.abdn.ac.uk:1801/webclient/DeliveryManager?pid=236306&custom_att_2=simple_viewer


University of South Carolina

17. Wright, Christopher James. Solving Atomic Structures using Statistical Mechanical Searches on X-ray Scattering Derived Potential Energy Surfaces.

Degree: MS, Chemical Engineering, 2016, University of South Carolina

  Engineering the next generation of materials, especially nanomaterials, requires a detailed understanding of the material’s underlying atomic structure. These structures give us better insight… (more)

Subjects/Keywords: Chemical Engineering; Engineering; Solving Atomic Structures; Statistical Mechanical Searches; X-ray Scattering; Derived Potential Energy Surfaces

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APA (6th Edition):

Wright, C. J. (2016). Solving Atomic Structures using Statistical Mechanical Searches on X-ray Scattering Derived Potential Energy Surfaces. (Masters Thesis). University of South Carolina. Retrieved from https://scholarcommons.sc.edu/etd/3822

Chicago Manual of Style (16th Edition):

Wright, Christopher James. “Solving Atomic Structures using Statistical Mechanical Searches on X-ray Scattering Derived Potential Energy Surfaces.” 2016. Masters Thesis, University of South Carolina. Accessed September 22, 2020. https://scholarcommons.sc.edu/etd/3822.

MLA Handbook (7th Edition):

Wright, Christopher James. “Solving Atomic Structures using Statistical Mechanical Searches on X-ray Scattering Derived Potential Energy Surfaces.” 2016. Web. 22 Sep 2020.

Vancouver:

Wright CJ. Solving Atomic Structures using Statistical Mechanical Searches on X-ray Scattering Derived Potential Energy Surfaces. [Internet] [Masters thesis]. University of South Carolina; 2016. [cited 2020 Sep 22]. Available from: https://scholarcommons.sc.edu/etd/3822.

Council of Science Editors:

Wright CJ. Solving Atomic Structures using Statistical Mechanical Searches on X-ray Scattering Derived Potential Energy Surfaces. [Masters Thesis]. University of South Carolina; 2016. Available from: https://scholarcommons.sc.edu/etd/3822


University of Montana

18. Arcia, Edgar E. Dynamics of hydrogen + methane.

Degree: PhD, 1998, University of Montana

Subjects/Keywords: Chemical reactions.; Potential energy surfaces.; Hydrogen.; Methane.

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APA (6th Edition):

Arcia, E. E. (1998). Dynamics of hydrogen + methane. (Doctoral Dissertation). University of Montana. Retrieved from https://scholarworks.umt.edu/etd/10559

Chicago Manual of Style (16th Edition):

Arcia, Edgar E. “Dynamics of hydrogen + methane.” 1998. Doctoral Dissertation, University of Montana. Accessed September 22, 2020. https://scholarworks.umt.edu/etd/10559.

MLA Handbook (7th Edition):

Arcia, Edgar E. “Dynamics of hydrogen + methane.” 1998. Web. 22 Sep 2020.

Vancouver:

Arcia EE. Dynamics of hydrogen + methane. [Internet] [Doctoral dissertation]. University of Montana; 1998. [cited 2020 Sep 22]. Available from: https://scholarworks.umt.edu/etd/10559.

Council of Science Editors:

Arcia EE. Dynamics of hydrogen + methane. [Doctoral Dissertation]. University of Montana; 1998. Available from: https://scholarworks.umt.edu/etd/10559

19. Perry, Jamin W. Molecular Dynamics Simulations of the Hydrogen Peroxyl Radical.

Degree: 2014, University of Missouri – Columbia

Subjects/Keywords: Potential energy surfaces; Isometrization; Molecular dynamics

…Comparisons are made between the three potential energy surfaces (PESs) used in these… …0.166. 10 B. Potential Energy Surfaces While a full quantum mechanical solution for the… …description of the potential energy surfaces of this radical used in this dissertation is provided… …x29; definition of the potential energy surface; (2) selection of initial… …An Illustrative Example Defining a potential energy surface (PES) is the first… 

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APA (6th Edition):

Perry, J. W. (2014). Molecular Dynamics Simulations of the Hydrogen Peroxyl Radical. (Thesis). University of Missouri – Columbia. Retrieved from http://hdl.handle.net/10355/45897

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):

Perry, Jamin W. “Molecular Dynamics Simulations of the Hydrogen Peroxyl Radical.” 2014. Thesis, University of Missouri – Columbia. Accessed September 22, 2020. http://hdl.handle.net/10355/45897.

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

MLA Handbook (7th Edition):

Perry, Jamin W. “Molecular Dynamics Simulations of the Hydrogen Peroxyl Radical.” 2014. Web. 22 Sep 2020.

Vancouver:

Perry JW. Molecular Dynamics Simulations of the Hydrogen Peroxyl Radical. [Internet] [Thesis]. University of Missouri – Columbia; 2014. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/10355/45897.

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

Council of Science Editors:

Perry JW. Molecular Dynamics Simulations of the Hydrogen Peroxyl Radical. [Thesis]. University of Missouri – Columbia; 2014. Available from: http://hdl.handle.net/10355/45897

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


University of Maryland

20. Warehime, Michael. Visualizing Quantum Reactive Scattering Dynamics.

Degree: Chemical Physics, 2015, University of Maryland

 The Born-Oppenheimer approximation, which allows a decoupling of electronic and nuclear motion, underlies the investigation of molecular dynamics. In some cases this decoupling is not… (more)

Subjects/Keywords: Chemistry; Physical chemistry; Physics; Finite Element Method; Molecular Potential Energy Surfaces; Nonadiabatic Chemistry; Quantum Reactive Scattering

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APA (6th Edition):

Warehime, M. (2015). Visualizing Quantum Reactive Scattering Dynamics. (Thesis). University of Maryland. Retrieved from http://hdl.handle.net/1903/16699

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):

Warehime, Michael. “Visualizing Quantum Reactive Scattering Dynamics.” 2015. Thesis, University of Maryland. Accessed September 22, 2020. http://hdl.handle.net/1903/16699.

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

MLA Handbook (7th Edition):

Warehime, Michael. “Visualizing Quantum Reactive Scattering Dynamics.” 2015. Web. 22 Sep 2020.

Vancouver:

Warehime M. Visualizing Quantum Reactive Scattering Dynamics. [Internet] [Thesis]. University of Maryland; 2015. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/1903/16699.

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

Council of Science Editors:

Warehime M. Visualizing Quantum Reactive Scattering Dynamics. [Thesis]. University of Maryland; 2015. Available from: http://hdl.handle.net/1903/16699

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

21. Lara Moreno, Miguel. Etude des mécanismes possibles de formation et de destruction d'anions dans le milieu interstellaire : Study of possible mechanisms of formation and destruction for anions in the interstellar medium.

Degree: Docteur es, Chimie physique, 2018, Bordeaux

L’étude des mécanismes de formation et de destruction des anions moléculaires est devenu un champ d’intérêt prononcé après la détection récente de six anions moléculaires… (more)

Subjects/Keywords: Anions interstellaires; Attachement électronique radiatif; Photodétachement; Constantes de vitesse de transitions rotationnelle; Surfaces d’énergie potentielle; Interstellar anions.; Radiative electron attachment; Photodetachment; State-to-state rate coefficients; Potential energy surfaces

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APA (6th Edition):

Lara Moreno, M. (2018). Etude des mécanismes possibles de formation et de destruction d'anions dans le milieu interstellaire : Study of possible mechanisms of formation and destruction for anions in the interstellar medium. (Doctoral Dissertation). Bordeaux. Retrieved from http://www.theses.fr/2018BORD0220

Chicago Manual of Style (16th Edition):

Lara Moreno, Miguel. “Etude des mécanismes possibles de formation et de destruction d'anions dans le milieu interstellaire : Study of possible mechanisms of formation and destruction for anions in the interstellar medium.” 2018. Doctoral Dissertation, Bordeaux. Accessed September 22, 2020. http://www.theses.fr/2018BORD0220.

MLA Handbook (7th Edition):

Lara Moreno, Miguel. “Etude des mécanismes possibles de formation et de destruction d'anions dans le milieu interstellaire : Study of possible mechanisms of formation and destruction for anions in the interstellar medium.” 2018. Web. 22 Sep 2020.

Vancouver:

Lara Moreno M. Etude des mécanismes possibles de formation et de destruction d'anions dans le milieu interstellaire : Study of possible mechanisms of formation and destruction for anions in the interstellar medium. [Internet] [Doctoral dissertation]. Bordeaux; 2018. [cited 2020 Sep 22]. Available from: http://www.theses.fr/2018BORD0220.

Council of Science Editors:

Lara Moreno M. Etude des mécanismes possibles de formation et de destruction d'anions dans le milieu interstellaire : Study of possible mechanisms of formation and destruction for anions in the interstellar medium. [Doctoral Dissertation]. Bordeaux; 2018. Available from: http://www.theses.fr/2018BORD0220

22. Nguyen, Crystal Nga. Potential Energy Landscape Perspectives on Slow Diffusive Behavior: From Low Dimensional Disordered Media to Relaxation in the Liquid State.

Degree: PhD, Chemistry, 2011, Brown University

 Studying complex dynamics of a many-body problem is an unpleasant task considering the dependence of the system's motions on the rugged high-dimensional potential energy landscape.… (more)

Subjects/Keywords: Potential energy landscape

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APA (6th Edition):

Nguyen, C. N. (2011). Potential Energy Landscape Perspectives on Slow Diffusive Behavior: From Low Dimensional Disordered Media to Relaxation in the Liquid State. (Doctoral Dissertation). Brown University. Retrieved from https://repository.library.brown.edu/studio/item/bdr:11167/

Chicago Manual of Style (16th Edition):

Nguyen, Crystal Nga. “Potential Energy Landscape Perspectives on Slow Diffusive Behavior: From Low Dimensional Disordered Media to Relaxation in the Liquid State.” 2011. Doctoral Dissertation, Brown University. Accessed September 22, 2020. https://repository.library.brown.edu/studio/item/bdr:11167/.

MLA Handbook (7th Edition):

Nguyen, Crystal Nga. “Potential Energy Landscape Perspectives on Slow Diffusive Behavior: From Low Dimensional Disordered Media to Relaxation in the Liquid State.” 2011. Web. 22 Sep 2020.

Vancouver:

Nguyen CN. Potential Energy Landscape Perspectives on Slow Diffusive Behavior: From Low Dimensional Disordered Media to Relaxation in the Liquid State. [Internet] [Doctoral dissertation]. Brown University; 2011. [cited 2020 Sep 22]. Available from: https://repository.library.brown.edu/studio/item/bdr:11167/.

Council of Science Editors:

Nguyen CN. Potential Energy Landscape Perspectives on Slow Diffusive Behavior: From Low Dimensional Disordered Media to Relaxation in the Liquid State. [Doctoral Dissertation]. Brown University; 2011. Available from: https://repository.library.brown.edu/studio/item/bdr:11167/


Stellenbosch University

23. Olaoye, Olufemi Opeyemi. Density functional calculation of simple molecules.

Degree: MSc, Physics, 2012, Stellenbosch University

AFRIKAANSE OPSOMMING: Berekeninge met Density Functional Theory (DFT) is ’n nuttige tegniek om die dinamika van molekules op potensiële energievlakke te verstaan. Beginnende met ’n… (more)

Subjects/Keywords: Physics; Formaldimine; Dithizonatophenylmercury; Energy surfaces

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APA (6th Edition):

Olaoye, O. O. (2012). Density functional calculation of simple molecules. (Masters Thesis). Stellenbosch University. Retrieved from http://hdl.handle.net/10019.1/20345

Chicago Manual of Style (16th Edition):

Olaoye, Olufemi Opeyemi. “Density functional calculation of simple molecules.” 2012. Masters Thesis, Stellenbosch University. Accessed September 22, 2020. http://hdl.handle.net/10019.1/20345.

MLA Handbook (7th Edition):

Olaoye, Olufemi Opeyemi. “Density functional calculation of simple molecules.” 2012. Web. 22 Sep 2020.

Vancouver:

Olaoye OO. Density functional calculation of simple molecules. [Internet] [Masters thesis]. Stellenbosch University; 2012. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/10019.1/20345.

Council of Science Editors:

Olaoye OO. Density functional calculation of simple molecules. [Masters Thesis]. Stellenbosch University; 2012. Available from: http://hdl.handle.net/10019.1/20345

24. Aoto, Yuri Alexandre. Construção da superfície de energia potencial global para o sistema [H,S,F].

Degree: PhD, Química, 2013, University of São Paulo

Este projeto tem dois objetivos. Primeiramente estudou-se a aplicabilidade dos splines tricúbicos para a construção de superfícies de energia potencial globais. Um dos obstáculos que… (more)

Subjects/Keywords: ab initio calculations; Calculos ab initio; Chemical dynamics; Chemical kinetics; Cinética química; Dinâmica química; Global potential energy surfaces; HSF; HSF; Splines tricúbicos; Superfície de energia potencial global; Tricubic splines

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APA (6th Edition):

Aoto, Y. A. (2013). Construção da superfície de energia potencial global para o sistema [H,S,F]. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/46/46136/tde-22102013-083700/ ;

Chicago Manual of Style (16th Edition):

Aoto, Yuri Alexandre. “Construção da superfície de energia potencial global para o sistema [H,S,F].” 2013. Doctoral Dissertation, University of São Paulo. Accessed September 22, 2020. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-22102013-083700/ ;.

MLA Handbook (7th Edition):

Aoto, Yuri Alexandre. “Construção da superfície de energia potencial global para o sistema [H,S,F].” 2013. Web. 22 Sep 2020.

Vancouver:

Aoto YA. Construção da superfície de energia potencial global para o sistema [H,S,F]. [Internet] [Doctoral dissertation]. University of São Paulo; 2013. [cited 2020 Sep 22]. Available from: http://www.teses.usp.br/teses/disponiveis/46/46136/tde-22102013-083700/ ;.

Council of Science Editors:

Aoto YA. Construção da superfície de energia potencial global para o sistema [H,S,F]. [Doctoral Dissertation]. University of São Paulo; 2013. Available from: http://www.teses.usp.br/teses/disponiveis/46/46136/tde-22102013-083700/ ;

25. Rivera-Rivera, Luis A. Morphed Potential Energy Surfaces from the Spectroscopy of Weakly Bound Complexes.

Degree: PhD, Chemistry, 2012, Texas A&M University

 In this research the so-called potential morphing method was used to generate reliable interaction potential energy surfaces for weakly bound complexes. The potential morphing method… (more)

Subjects/Keywords: Potential Energy Surfaces; Weakly Bound Complexes; Hydrogen Bond

…accuracy ab initio potential energy surfaces are still limited to systems with small numbers of… …electrons. In addition, ab initio potential energy surfaces often do not possess the 3 accuracy… …optimization of computed ab initio potential energy surfaces to give predicted spectroscopic data, in… …accurate and reliable morphed interaction potential energy surfaces of the systems: Ne:HCl, OC:HF… …NBO Natural bond orbital PCM Potential coordinate morphing PES Potential energy surface… 

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APA (6th Edition):

Rivera-Rivera, L. A. (2012). Morphed Potential Energy Surfaces from the Spectroscopy of Weakly Bound Complexes. (Doctoral Dissertation). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/ETD-TAMU-2011-05-9290

Chicago Manual of Style (16th Edition):

Rivera-Rivera, Luis A. “Morphed Potential Energy Surfaces from the Spectroscopy of Weakly Bound Complexes.” 2012. Doctoral Dissertation, Texas A&M University. Accessed September 22, 2020. http://hdl.handle.net/1969.1/ETD-TAMU-2011-05-9290.

MLA Handbook (7th Edition):

Rivera-Rivera, Luis A. “Morphed Potential Energy Surfaces from the Spectroscopy of Weakly Bound Complexes.” 2012. Web. 22 Sep 2020.

Vancouver:

Rivera-Rivera LA. Morphed Potential Energy Surfaces from the Spectroscopy of Weakly Bound Complexes. [Internet] [Doctoral dissertation]. Texas A&M University; 2012. [cited 2020 Sep 22]. Available from: http://hdl.handle.net/1969.1/ETD-TAMU-2011-05-9290.

Council of Science Editors:

Rivera-Rivera LA. Morphed Potential Energy Surfaces from the Spectroscopy of Weakly Bound Complexes. [Doctoral Dissertation]. Texas A&M University; 2012. Available from: http://hdl.handle.net/1969.1/ETD-TAMU-2011-05-9290


Vilnius University

26. Mačernis, Mindaugas. Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse.

Degree: Dissertation, Physics, 2011, Vilnius University

Disertacijoje nagrinėjamas galimas aplinkos poveikis organinių molekulių elektroninių būsenų savybėms. Tam tikslui yra naudojami kompiuterizuotieji kvantinės mechanikos metodai, kuriais remiantis nagrinėjamos įvairių molekulių savybės. Ištirtos… (more)

Subjects/Keywords: Šifo bazė; Protono pernaša; Karotinoidai; Potencinės energijos paviršius; Molekulių mechanikos ir kvantinės chemijos skaičiavimai; Schiff base; Proton transfer; Potential energy surfaces; Carotenoids; Molecular mechanics and quantum-chemical calculations

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APA (6th Edition):

Mačernis, M. (2011). Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse. (Doctoral Dissertation). Vilnius University. Retrieved from http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144822-12362 ;

Chicago Manual of Style (16th Edition):

Mačernis, Mindaugas. “Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse.” 2011. Doctoral Dissertation, Vilnius University. Accessed September 22, 2020. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144822-12362 ;.

MLA Handbook (7th Edition):

Mačernis, Mindaugas. “Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse.” 2011. Web. 22 Sep 2020.

Vancouver:

Mačernis M. Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse. [Internet] [Doctoral dissertation]. Vilnius University; 2011. [cited 2020 Sep 22]. Available from: http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144822-12362 ;.

Council of Science Editors:

Mačernis M. Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse. [Doctoral Dissertation]. Vilnius University; 2011. Available from: http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144822-12362 ;


Vilnius University

27. Mačernis, Mindaugas. Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse.

Degree: PhD, Physics, 2011, Vilnius University

Disertacijoje nagrinėjamas galimas aplinkos poveikis organinių molekulių elektroninių būsenų savybėms. Tam tikslui yra naudojami kompiuterizuotieji kvantinės mechanikos metodai, kuriais remiantis nagrinėjamos įvairių molekulių savybės. Ištirtos… (more)

Subjects/Keywords: Šifo bazė; Protono pernaša; Karotinoidai; Potencinės energijos paviršius; Molekulių mechanikos ir kvantinės chemijos skaičiavimai; Schiff base; Proton transfer; Potential energy surfaces; Carotenoids; Molecular mechanics and quantum-chemical calculations

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APA (6th Edition):

Mačernis, M. (2011). Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse. (Doctoral Dissertation). Vilnius University. Retrieved from http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144829-49678 ;

Chicago Manual of Style (16th Edition):

Mačernis, Mindaugas. “Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse.” 2011. Doctoral Dissertation, Vilnius University. Accessed September 22, 2020. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144829-49678 ;.

MLA Handbook (7th Edition):

Mačernis, Mindaugas. “Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse.” 2011. Web. 22 Sep 2020.

Vancouver:

Mačernis M. Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse. [Internet] [Doctoral dissertation]. Vilnius University; 2011. [cited 2020 Sep 22]. Available from: http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144829-49678 ;.

Council of Science Editors:

Mačernis M. Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse. [Doctoral Dissertation]. Vilnius University; 2011. Available from: http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144829-49678 ;


Vilnius University

28. Toliautas, Stepas. Electronic excitation processes of photoactive organic molecules.

Degree: PhD, Physics, 2014, Vilnius University

Evolution of the electronic excitation is a general process that can be used to explain many natural and artificial phenomena, such as photosynthesis in plants… (more)

Subjects/Keywords: Photoexcitation; Electronic excitation; Quantum chemical computations; Potential energy surfaces; Density functional theory; Fotosužadinimas; Elektroninis sužadinimas; Kvantinės chemijos skaičiavimai; Potencinės energijos paviršiai; Tankio funkcionalo teorija

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APA (6th Edition):

Toliautas, S. (2014). Electronic excitation processes of photoactive organic molecules. (Doctoral Dissertation). Vilnius University. Retrieved from http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100526-37294 ;

Chicago Manual of Style (16th Edition):

Toliautas, Stepas. “Electronic excitation processes of photoactive organic molecules.” 2014. Doctoral Dissertation, Vilnius University. Accessed September 22, 2020. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100526-37294 ;.

MLA Handbook (7th Edition):

Toliautas, Stepas. “Electronic excitation processes of photoactive organic molecules.” 2014. Web. 22 Sep 2020.

Vancouver:

Toliautas S. Electronic excitation processes of photoactive organic molecules. [Internet] [Doctoral dissertation]. Vilnius University; 2014. [cited 2020 Sep 22]. Available from: http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100526-37294 ;.

Council of Science Editors:

Toliautas S. Electronic excitation processes of photoactive organic molecules. [Doctoral Dissertation]. Vilnius University; 2014. Available from: http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100526-37294 ;


Vilnius University

29. Toliautas, Stepas. Elektroninio sužadinimo procesai fotoaktyviose organinėse molekulėse.

Degree: Dissertation, Physics, 2014, Vilnius University

Elektroninio sužadinimo evoliucija šviesai jautriose molekulėse yra reiškinys, kuriuo remiantis įmanoma nagrinėti daugelį natūralių ir dirbtinių procesų: augalų ir bakterijų fotosintezę, regos mechanizmą, optomechaninių bei… (more)

Subjects/Keywords: Fotosužadinimas; Elektroninis sužadinimas; Kvantinės chemijos skaičiavimai; Potencinės energijos paviršiai; Tankio funkcionalo teorija; Photoexcitation; Electronic excitation; Quantum chemical computations; Potential energy surfaces; Density functional theory

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

APA (6th Edition):

Toliautas, S. (2014). Elektroninio sužadinimo procesai fotoaktyviose organinėse molekulėse. (Doctoral Dissertation). Vilnius University. Retrieved from http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100514-01959 ;

Chicago Manual of Style (16th Edition):

Toliautas, Stepas. “Elektroninio sužadinimo procesai fotoaktyviose organinėse molekulėse.” 2014. Doctoral Dissertation, Vilnius University. Accessed September 22, 2020. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100514-01959 ;.

MLA Handbook (7th Edition):

Toliautas, Stepas. “Elektroninio sužadinimo procesai fotoaktyviose organinėse molekulėse.” 2014. Web. 22 Sep 2020.

Vancouver:

Toliautas S. Elektroninio sužadinimo procesai fotoaktyviose organinėse molekulėse. [Internet] [Doctoral dissertation]. Vilnius University; 2014. [cited 2020 Sep 22]. Available from: http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100514-01959 ;.

Council of Science Editors:

Toliautas S. Elektroninio sužadinimo procesai fotoaktyviose organinėse molekulėse. [Doctoral Dissertation]. Vilnius University; 2014. Available from: http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100514-01959 ;


University of Oxford

30. Remmert, Sarah M. Reduced dimensionality quantum dynamics of chemical reactions.

Degree: PhD, 2011, University of Oxford

 In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 < – > XH… (more)

Subjects/Keywords: 541.39; Chemical kinetics; Computational chemistry; Physical & theoretical chemistry; Theoretical chemistry; reaction dynamics; quantum scattering; thermal rate constants; spin-orbit coupling; ab initio calculations; Morse potential; potential energy surfaces; reaction rate constants; spin-orbit interactions; vibrational states; vibronic states

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APA (6th Edition):

Remmert, S. M. (2011). Reduced dimensionality quantum dynamics of chemical reactions. (Doctoral Dissertation). University of Oxford. Retrieved from http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.543004

Chicago Manual of Style (16th Edition):

Remmert, Sarah M. “Reduced dimensionality quantum dynamics of chemical reactions.” 2011. Doctoral Dissertation, University of Oxford. Accessed September 22, 2020. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.543004.

MLA Handbook (7th Edition):

Remmert, Sarah M. “Reduced dimensionality quantum dynamics of chemical reactions.” 2011. Web. 22 Sep 2020.

Vancouver:

Remmert SM. Reduced dimensionality quantum dynamics of chemical reactions. [Internet] [Doctoral dissertation]. University of Oxford; 2011. [cited 2020 Sep 22]. Available from: http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.543004.

Council of Science Editors:

Remmert SM. Reduced dimensionality quantum dynamics of chemical reactions. [Doctoral Dissertation]. University of Oxford; 2011. Available from: http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.543004

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