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You searched for subject:(tddft). Showing records 1 – 30 of 63 total matches.

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University of Minnesota

1. King, Alexander. Testing the Limits of the BOPHY Platform: α, β, and Meso-derivatives.

Degree: MS, Chemistry, 2019, University of Minnesota

 Due to the highly fluorescent nature of BOPHY it was hypothesized that this molecule would be good at light harvesting and electron transfer. The first… (more)

Subjects/Keywords: BOPHY; dyes; TDDFT

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APA (6th Edition):

King, A. (2019). Testing the Limits of the BOPHY Platform: α, β, and Meso-derivatives. (Masters Thesis). University of Minnesota. Retrieved from http://hdl.handle.net/11299/206162

Chicago Manual of Style (16th Edition):

King, Alexander. “Testing the Limits of the BOPHY Platform: α, β, and Meso-derivatives.” 2019. Masters Thesis, University of Minnesota. Accessed October 17, 2019. http://hdl.handle.net/11299/206162.

MLA Handbook (7th Edition):

King, Alexander. “Testing the Limits of the BOPHY Platform: α, β, and Meso-derivatives.” 2019. Web. 17 Oct 2019.

Vancouver:

King A. Testing the Limits of the BOPHY Platform: α, β, and Meso-derivatives. [Internet] [Masters thesis]. University of Minnesota; 2019. [cited 2019 Oct 17]. Available from: http://hdl.handle.net/11299/206162.

Council of Science Editors:

King A. Testing the Limits of the BOPHY Platform: α, β, and Meso-derivatives. [Masters Thesis]. University of Minnesota; 2019. Available from: http://hdl.handle.net/11299/206162


Universidade Estadual de Campinas

2. Heerdt, Gabriel, 1987-. Estudo teórico da formação e estabilidade de micelas gigantes .

Degree: 2015, Universidade Estadual de Campinas

 Resumo: Simulações de Dinâmica Molecular Atomística e cálculos TDDFT e DFT foram realizados para estudar o efeito da fotoisomerização do ânion trans/cis-OMCA em micelas formadas… (more)

Subjects/Keywords: Fotoreologia; TDDFT; Barreiras rotacionais

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APA (6th Edition):

Heerdt, Gabriel, 1. (2015). Estudo teórico da formação e estabilidade de micelas gigantes . (Thesis). Universidade Estadual de Campinas. Retrieved from http://repositorio.unicamp.br/jspui/handle/REPOSIP/248954

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):

Heerdt, Gabriel, 1987-. “Estudo teórico da formação e estabilidade de micelas gigantes .” 2015. Thesis, Universidade Estadual de Campinas. Accessed October 17, 2019. http://repositorio.unicamp.br/jspui/handle/REPOSIP/248954.

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

MLA Handbook (7th Edition):

Heerdt, Gabriel, 1987-. “Estudo teórico da formação e estabilidade de micelas gigantes .” 2015. Web. 17 Oct 2019.

Vancouver:

Heerdt, Gabriel 1. Estudo teórico da formação e estabilidade de micelas gigantes . [Internet] [Thesis]. Universidade Estadual de Campinas; 2015. [cited 2019 Oct 17]. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/248954.

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

Council of Science Editors:

Heerdt, Gabriel 1. Estudo teórico da formação e estabilidade de micelas gigantes . [Thesis]. Universidade Estadual de Campinas; 2015. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/248954

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


Vanderbilt University

3. Hatcher, Ryan Michael. Dynamic Response of Electronic Systems: An Implementation and Application of Time-Dependent Density-Functional-Theory.

Degree: PhD, Physics, 2007, Vanderbilt University

 This project consisted of the implementation of time-dependent density functional theory (TDDFT) in an electronic-structure code and the application of this code to study the… (more)

Subjects/Keywords: TDDFT; DFT

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APA (6th Edition):

Hatcher, R. M. (2007). Dynamic Response of Electronic Systems: An Implementation and Application of Time-Dependent Density-Functional-Theory. (Doctoral Dissertation). Vanderbilt University. Retrieved from http://etd.library.vanderbilt.edu/available/etd-09132007-224555/ ;

Chicago Manual of Style (16th Edition):

Hatcher, Ryan Michael. “Dynamic Response of Electronic Systems: An Implementation and Application of Time-Dependent Density-Functional-Theory.” 2007. Doctoral Dissertation, Vanderbilt University. Accessed October 17, 2019. http://etd.library.vanderbilt.edu/available/etd-09132007-224555/ ;.

MLA Handbook (7th Edition):

Hatcher, Ryan Michael. “Dynamic Response of Electronic Systems: An Implementation and Application of Time-Dependent Density-Functional-Theory.” 2007. Web. 17 Oct 2019.

Vancouver:

Hatcher RM. Dynamic Response of Electronic Systems: An Implementation and Application of Time-Dependent Density-Functional-Theory. [Internet] [Doctoral dissertation]. Vanderbilt University; 2007. [cited 2019 Oct 17]. Available from: http://etd.library.vanderbilt.edu/available/etd-09132007-224555/ ;.

Council of Science Editors:

Hatcher RM. Dynamic Response of Electronic Systems: An Implementation and Application of Time-Dependent Density-Functional-Theory. [Doctoral Dissertation]. Vanderbilt University; 2007. Available from: http://etd.library.vanderbilt.edu/available/etd-09132007-224555/ ;


University of Minnesota

4. Rhoda, Hannah. An investigation into the electronic structure of light-harvesting macrocycles using UV-Vis and MCD spectroscopy as well as DFT and TDDFT computational methods.

Degree: MS, Chemistry, 2016, University of Minnesota

 An electronic structure investigation was done on three separate types of light-harvesting macrocycles using UV-visible (UV-vis) and magnetic circular dichroism (MCD) spectroscopy as well as… (more)

Subjects/Keywords: DFT; Macrocycles; MCD; TDDFT

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APA (6th Edition):

Rhoda, H. (2016). An investigation into the electronic structure of light-harvesting macrocycles using UV-Vis and MCD spectroscopy as well as DFT and TDDFT computational methods. (Masters Thesis). University of Minnesota. Retrieved from http://hdl.handle.net/11299/182106

Chicago Manual of Style (16th Edition):

Rhoda, Hannah. “An investigation into the electronic structure of light-harvesting macrocycles using UV-Vis and MCD spectroscopy as well as DFT and TDDFT computational methods.” 2016. Masters Thesis, University of Minnesota. Accessed October 17, 2019. http://hdl.handle.net/11299/182106.

MLA Handbook (7th Edition):

Rhoda, Hannah. “An investigation into the electronic structure of light-harvesting macrocycles using UV-Vis and MCD spectroscopy as well as DFT and TDDFT computational methods.” 2016. Web. 17 Oct 2019.

Vancouver:

Rhoda H. An investigation into the electronic structure of light-harvesting macrocycles using UV-Vis and MCD spectroscopy as well as DFT and TDDFT computational methods. [Internet] [Masters thesis]. University of Minnesota; 2016. [cited 2019 Oct 17]. Available from: http://hdl.handle.net/11299/182106.

Council of Science Editors:

Rhoda H. An investigation into the electronic structure of light-harvesting macrocycles using UV-Vis and MCD spectroscopy as well as DFT and TDDFT computational methods. [Masters Thesis]. University of Minnesota; 2016. Available from: http://hdl.handle.net/11299/182106


University of Debrecen

5. Fehér, Péter Pál. A szulfonált alizarin és palládium-komplexének elméleti vizsgálata: funkcionál tesztelések és spektrum szimulációk .

Degree: DE – Természettudományi és Technológiai Kar – Kémiai Intézet, 2014, University of Debrecen

 Alapállapoti optimálásokat és gerjesztési energiákat számoltam a szulfonált alizarin ionos formáira és ennek palládium(II) komplexére. Hét funkcionált és két bázist teszteltem. A funkcionálok által számolt… (more)

Subjects/Keywords: DFT; TDDFT; alizarin; palládium

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APA (6th Edition):

Fehér, P. P. (2014). A szulfonált alizarin és palládium-komplexének elméleti vizsgálata: funkcionál tesztelések és spektrum szimulációk . (Thesis). University of Debrecen. Retrieved from http://hdl.handle.net/2437/191218

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):

Fehér, Péter Pál. “A szulfonált alizarin és palládium-komplexének elméleti vizsgálata: funkcionál tesztelések és spektrum szimulációk .” 2014. Thesis, University of Debrecen. Accessed October 17, 2019. http://hdl.handle.net/2437/191218.

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

MLA Handbook (7th Edition):

Fehér, Péter Pál. “A szulfonált alizarin és palládium-komplexének elméleti vizsgálata: funkcionál tesztelések és spektrum szimulációk .” 2014. Web. 17 Oct 2019.

Vancouver:

Fehér PP. A szulfonált alizarin és palládium-komplexének elméleti vizsgálata: funkcionál tesztelések és spektrum szimulációk . [Internet] [Thesis]. University of Debrecen; 2014. [cited 2019 Oct 17]. Available from: http://hdl.handle.net/2437/191218.

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

Council of Science Editors:

Fehér PP. A szulfonált alizarin és palládium-komplexének elméleti vizsgálata: funkcionál tesztelések és spektrum szimulációk . [Thesis]. University of Debrecen; 2014. Available from: http://hdl.handle.net/2437/191218

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

6. Sensi, Matteo. Reactivity and photochemistry of the active site of FeFe-hydrogenase : Réactivité et photochimie du site actif de l'hydrogénase FeFe.

Degree: Docteur es, Sciences Chimiques, 2017, Aix-Marseille; Università degli studi di Milano – Bicocca. Dipartimento di Biotecnologie e Bioscienze

Les hydrogénases FeFe sont des métalloenzymes qui catalysent l'oxydation et la production de H2. Le cycle catalytique et de nombreux aspects de la réactivité de… (more)

Subjects/Keywords: Hydrogénase; Electrochimie; Tddft; Pfv; Photoinhibition; Hydrogenases; Electrochemistry; Tddft; Pfv; Photoinhibition; 540

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APA (6th Edition):

Sensi, M. (2017). Reactivity and photochemistry of the active site of FeFe-hydrogenase : Réactivité et photochimie du site actif de l'hydrogénase FeFe. (Doctoral Dissertation). Aix-Marseille; Università degli studi di Milano – Bicocca. Dipartimento di Biotecnologie e Bioscienze. Retrieved from http://www.theses.fr/2017AIXM0290

Chicago Manual of Style (16th Edition):

Sensi, Matteo. “Reactivity and photochemistry of the active site of FeFe-hydrogenase : Réactivité et photochimie du site actif de l'hydrogénase FeFe.” 2017. Doctoral Dissertation, Aix-Marseille; Università degli studi di Milano – Bicocca. Dipartimento di Biotecnologie e Bioscienze. Accessed October 17, 2019. http://www.theses.fr/2017AIXM0290.

MLA Handbook (7th Edition):

Sensi, Matteo. “Reactivity and photochemistry of the active site of FeFe-hydrogenase : Réactivité et photochimie du site actif de l'hydrogénase FeFe.” 2017. Web. 17 Oct 2019.

Vancouver:

Sensi M. Reactivity and photochemistry of the active site of FeFe-hydrogenase : Réactivité et photochimie du site actif de l'hydrogénase FeFe. [Internet] [Doctoral dissertation]. Aix-Marseille; Università degli studi di Milano – Bicocca. Dipartimento di Biotecnologie e Bioscienze; 2017. [cited 2019 Oct 17]. Available from: http://www.theses.fr/2017AIXM0290.

Council of Science Editors:

Sensi M. Reactivity and photochemistry of the active site of FeFe-hydrogenase : Réactivité et photochimie du site actif de l'hydrogénase FeFe. [Doctoral Dissertation]. Aix-Marseille; Università degli studi di Milano – Bicocca. Dipartimento di Biotecnologie e Bioscienze; 2017. Available from: http://www.theses.fr/2017AIXM0290


Université de Grenoble

7. Huix i Rotllant, Miquel. Noyau de corrélation amélioré pour la réponse linéaire de la théorie de la fonctionnelle de la densité dépendante du temps : Improved correlation kernels for linear-response time-dependent density-functional theory.

Degree: Docteur es, Chimie physique moléculaire et structurale, 2011, Université de Grenoble

La théorie de la fonctionnelle de la densité dépendante du temps (TDDFT) est une méthode basée sur la densité pour calculer les états excités. Bien… (more)

Subjects/Keywords: États Excitées; DFT; TDDFT; Excited States; DFT; TDDFT

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APA (6th Edition):

Huix i Rotllant, M. (2011). Noyau de corrélation amélioré pour la réponse linéaire de la théorie de la fonctionnelle de la densité dépendante du temps : Improved correlation kernels for linear-response time-dependent density-functional theory. (Doctoral Dissertation). Université de Grenoble. Retrieved from http://www.theses.fr/2011GRENV073

Chicago Manual of Style (16th Edition):

Huix i Rotllant, Miquel. “Noyau de corrélation amélioré pour la réponse linéaire de la théorie de la fonctionnelle de la densité dépendante du temps : Improved correlation kernels for linear-response time-dependent density-functional theory.” 2011. Doctoral Dissertation, Université de Grenoble. Accessed October 17, 2019. http://www.theses.fr/2011GRENV073.

MLA Handbook (7th Edition):

Huix i Rotllant, Miquel. “Noyau de corrélation amélioré pour la réponse linéaire de la théorie de la fonctionnelle de la densité dépendante du temps : Improved correlation kernels for linear-response time-dependent density-functional theory.” 2011. Web. 17 Oct 2019.

Vancouver:

Huix i Rotllant M. Noyau de corrélation amélioré pour la réponse linéaire de la théorie de la fonctionnelle de la densité dépendante du temps : Improved correlation kernels for linear-response time-dependent density-functional theory. [Internet] [Doctoral dissertation]. Université de Grenoble; 2011. [cited 2019 Oct 17]. Available from: http://www.theses.fr/2011GRENV073.

Council of Science Editors:

Huix i Rotllant M. Noyau de corrélation amélioré pour la réponse linéaire de la théorie de la fonctionnelle de la densité dépendante du temps : Improved correlation kernels for linear-response time-dependent density-functional theory. [Doctoral Dissertation]. Université de Grenoble; 2011. Available from: http://www.theses.fr/2011GRENV073


Harvard University

8. Tempel, David Gabriel. Time-Dependent Density Functional Theory for Open Quantum Systems and Quantum Computation.

Degree: PhD, Physics, 2012, Harvard University

First-principles electronic structure theory explains properties of atoms, molecules and solids from underlying physical principles without input from empirical parameters. Time-dependent density functional theory (TDDFT)… (more)

Subjects/Keywords: open quantum systems; quantum computing; TDDFT; physics

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APA (6th Edition):

Tempel, D. G. (2012). Time-Dependent Density Functional Theory for Open Quantum Systems and Quantum Computation. (Doctoral Dissertation). Harvard University. Retrieved from http://nrs.harvard.edu/urn-3:HUL.InstRepos:9396424

Chicago Manual of Style (16th Edition):

Tempel, David Gabriel. “Time-Dependent Density Functional Theory for Open Quantum Systems and Quantum Computation.” 2012. Doctoral Dissertation, Harvard University. Accessed October 17, 2019. http://nrs.harvard.edu/urn-3:HUL.InstRepos:9396424.

MLA Handbook (7th Edition):

Tempel, David Gabriel. “Time-Dependent Density Functional Theory for Open Quantum Systems and Quantum Computation.” 2012. Web. 17 Oct 2019.

Vancouver:

Tempel DG. Time-Dependent Density Functional Theory for Open Quantum Systems and Quantum Computation. [Internet] [Doctoral dissertation]. Harvard University; 2012. [cited 2019 Oct 17]. Available from: http://nrs.harvard.edu/urn-3:HUL.InstRepos:9396424.

Council of Science Editors:

Tempel DG. Time-Dependent Density Functional Theory for Open Quantum Systems and Quantum Computation. [Doctoral Dissertation]. Harvard University; 2012. Available from: http://nrs.harvard.edu/urn-3:HUL.InstRepos:9396424


University of Oslo

9. Aalbergsjø, Siv Gundrosen. Deprotonation reactions from oxygen in the a-L-rhamnose radical cation : a quantum chemical simulation study of radiation induced damage using DFT and TDDFT methods.

Degree: 2010, University of Oslo

 Damages from ionizing radiation to the sugar part of the DNA molecule may result in strand breaks. These are damages that can lead to mutations,… (more)

Subjects/Keywords: biofysikk tddft stråleskader rhamnose; VDP::430

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APA (6th Edition):

Aalbergsjø, S. G. (2010). Deprotonation reactions from oxygen in the a-L-rhamnose radical cation : a quantum chemical simulation study of radiation induced damage using DFT and TDDFT methods. (Thesis). University of Oslo. Retrieved from http://urn.nb.no/URN:NBN:no-26185 ; https://www.duo.uio.no/handle/10852/10973 ; Fulltext https://www.duo.uio.no/bitstream/handle/10852/10973/2/masteroppgaven_siv_aalbergsjo.pdf

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):

Aalbergsjø, Siv Gundrosen. “Deprotonation reactions from oxygen in the a-L-rhamnose radical cation : a quantum chemical simulation study of radiation induced damage using DFT and TDDFT methods.” 2010. Thesis, University of Oslo. Accessed October 17, 2019. http://urn.nb.no/URN:NBN:no-26185 ; https://www.duo.uio.no/handle/10852/10973 ; Fulltext https://www.duo.uio.no/bitstream/handle/10852/10973/2/masteroppgaven_siv_aalbergsjo.pdf.

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

MLA Handbook (7th Edition):

Aalbergsjø, Siv Gundrosen. “Deprotonation reactions from oxygen in the a-L-rhamnose radical cation : a quantum chemical simulation study of radiation induced damage using DFT and TDDFT methods.” 2010. Web. 17 Oct 2019.

Vancouver:

Aalbergsjø SG. Deprotonation reactions from oxygen in the a-L-rhamnose radical cation : a quantum chemical simulation study of radiation induced damage using DFT and TDDFT methods. [Internet] [Thesis]. University of Oslo; 2010. [cited 2019 Oct 17]. Available from: http://urn.nb.no/URN:NBN:no-26185 ; https://www.duo.uio.no/handle/10852/10973 ; Fulltext https://www.duo.uio.no/bitstream/handle/10852/10973/2/masteroppgaven_siv_aalbergsjo.pdf.

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

Council of Science Editors:

Aalbergsjø SG. Deprotonation reactions from oxygen in the a-L-rhamnose radical cation : a quantum chemical simulation study of radiation induced damage using DFT and TDDFT methods. [Thesis]. University of Oslo; 2010. Available from: http://urn.nb.no/URN:NBN:no-26185 ; https://www.duo.uio.no/handle/10852/10973 ; Fulltext https://www.duo.uio.no/bitstream/handle/10852/10973/2/masteroppgaven_siv_aalbergsjo.pdf

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


Vanderbilt University

10. He, Shenglai. Electron Transport on the Nanoscale.

Degree: PhD, Physics, 2017, Vanderbilt University

 Novel nano electronic devices are necessary in order to continue the advancement of computational power of microprocessors in the next decades. On the theory side,… (more)

Subjects/Keywords: TDDFT; Electron transport; Nanoscale; Graphene nanoribbons

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APA (6th Edition):

He, S. (2017). Electron Transport on the Nanoscale. (Doctoral Dissertation). Vanderbilt University. Retrieved from http://etd.library.vanderbilt.edu/available/etd-09222017-192823/ ;

Chicago Manual of Style (16th Edition):

He, Shenglai. “Electron Transport on the Nanoscale.” 2017. Doctoral Dissertation, Vanderbilt University. Accessed October 17, 2019. http://etd.library.vanderbilt.edu/available/etd-09222017-192823/ ;.

MLA Handbook (7th Edition):

He, Shenglai. “Electron Transport on the Nanoscale.” 2017. Web. 17 Oct 2019.

Vancouver:

He S. Electron Transport on the Nanoscale. [Internet] [Doctoral dissertation]. Vanderbilt University; 2017. [cited 2019 Oct 17]. Available from: http://etd.library.vanderbilt.edu/available/etd-09222017-192823/ ;.

Council of Science Editors:

He S. Electron Transport on the Nanoscale. [Doctoral Dissertation]. Vanderbilt University; 2017. Available from: http://etd.library.vanderbilt.edu/available/etd-09222017-192823/ ;


The Ohio State University

11. Zhu, Ying. A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response.

Degree: MS, Chemical Physics, 2016, The Ohio State University

 We present a method to calculate the excited electronic structure of chemical systems via a real-time approach by using time-dependent density functional theory (TDDFT), i.e.… (more)

Subjects/Keywords: Physical Chemistry; real-time time-dependent density functional theory; RT-TDDFT

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APA (6th Edition):

Zhu, Y. (2016). A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response. (Masters Thesis). The Ohio State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=osu1460554444

Chicago Manual of Style (16th Edition):

Zhu, Ying. “A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response.” 2016. Masters Thesis, The Ohio State University. Accessed October 17, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1460554444.

MLA Handbook (7th Edition):

Zhu, Ying. “A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response.” 2016. Web. 17 Oct 2019.

Vancouver:

Zhu Y. A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response. [Internet] [Masters thesis]. The Ohio State University; 2016. [cited 2019 Oct 17]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1460554444.

Council of Science Editors:

Zhu Y. A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response. [Masters Thesis]. The Ohio State University; 2016. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1460554444

12. Miraglia Franco de Carvalho, Felipe. Nonadiabatic Dynamics with Spin-orbit couplings.

Degree: 2017, EPFL

 This thesis deals with the excited-states dynamics of molecules beyond the Bon-Oppenheimer approximation (nonadiabatic dynamics). The nuclei were always treated with classical mechanics while the… (more)

Subjects/Keywords: TDDFT; nonadiabatic dynamics; intersystem crossing; spin-orbit coupling

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APA (6th Edition):

Miraglia Franco de Carvalho, F. (2017). Nonadiabatic Dynamics with Spin-orbit couplings. (Thesis). EPFL. Retrieved from http://infoscience.epfl.ch/record/225959

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):

Miraglia Franco de Carvalho, Felipe. “Nonadiabatic Dynamics with Spin-orbit couplings.” 2017. Thesis, EPFL. Accessed October 17, 2019. http://infoscience.epfl.ch/record/225959.

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

MLA Handbook (7th Edition):

Miraglia Franco de Carvalho, Felipe. “Nonadiabatic Dynamics with Spin-orbit couplings.” 2017. Web. 17 Oct 2019.

Vancouver:

Miraglia Franco de Carvalho F. Nonadiabatic Dynamics with Spin-orbit couplings. [Internet] [Thesis]. EPFL; 2017. [cited 2019 Oct 17]. Available from: http://infoscience.epfl.ch/record/225959.

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

Council of Science Editors:

Miraglia Franco de Carvalho F. Nonadiabatic Dynamics with Spin-orbit couplings. [Thesis]. EPFL; 2017. Available from: http://infoscience.epfl.ch/record/225959

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


The Ohio State University

13. Zhang, Xing. Spin-flip time-dependent density functional theory and its applications to photodynamics.

Degree: PhD, Chemistry, 2016, The Ohio State University

 In order to correctly simulate photodynamics, it is required to use first-principle methods since multiple electronic states have to be considered at the same time.… (more)

Subjects/Keywords: Physical Chemistry; spin-flip TDDFT, conical intersections, nonadiabatic AIMD

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APA (6th Edition):

Zhang, X. (2016). Spin-flip time-dependent density functional theory and its applications to photodynamics. (Doctoral Dissertation). The Ohio State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=osu1469628877

Chicago Manual of Style (16th Edition):

Zhang, Xing. “Spin-flip time-dependent density functional theory and its applications to photodynamics.” 2016. Doctoral Dissertation, The Ohio State University. Accessed October 17, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1469628877.

MLA Handbook (7th Edition):

Zhang, Xing. “Spin-flip time-dependent density functional theory and its applications to photodynamics.” 2016. Web. 17 Oct 2019.

Vancouver:

Zhang X. Spin-flip time-dependent density functional theory and its applications to photodynamics. [Internet] [Doctoral dissertation]. The Ohio State University; 2016. [cited 2019 Oct 17]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1469628877.

Council of Science Editors:

Zhang X. Spin-flip time-dependent density functional theory and its applications to photodynamics. [Doctoral Dissertation]. The Ohio State University; 2016. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1469628877


UCLA

14. Reslan, Randa. Theoretical Study of Electron Transfer in Organic Solar Cells.

Degree: Chemistry, 2015, UCLA

 Organic solar devices can provide a cheaper alternative to the current silicon-based solar cell devices. The main disadvantage of organic photovoltaic is their low efficiency.… (more)

Subjects/Keywords: Physical chemistry; DFT; Electron transfer; TDDFT; TD-Split; TD-ZINDO

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APA (6th Edition):

Reslan, R. (2015). Theoretical Study of Electron Transfer in Organic Solar Cells. (Thesis). UCLA. Retrieved from http://www.escholarship.org/uc/item/5zm8s21n

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):

Reslan, Randa. “Theoretical Study of Electron Transfer in Organic Solar Cells.” 2015. Thesis, UCLA. Accessed October 17, 2019. http://www.escholarship.org/uc/item/5zm8s21n.

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

MLA Handbook (7th Edition):

Reslan, Randa. “Theoretical Study of Electron Transfer in Organic Solar Cells.” 2015. Web. 17 Oct 2019.

Vancouver:

Reslan R. Theoretical Study of Electron Transfer in Organic Solar Cells. [Internet] [Thesis]. UCLA; 2015. [cited 2019 Oct 17]. Available from: http://www.escholarship.org/uc/item/5zm8s21n.

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

Council of Science Editors:

Reslan R. Theoretical Study of Electron Transfer in Organic Solar Cells. [Thesis]. UCLA; 2015. Available from: http://www.escholarship.org/uc/item/5zm8s21n

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


Vanderbilt University

15. Goncharov, Vladimir Anatoliy. Nonlinear optical response: New in silico Methods and Features.

Degree: PhD, Physics, 2014, Vanderbilt University

 Framework for ab initio calculation of nonlinear optical susceptibilities on the level of Real Time Time Dependent Density Functional Theory was developed and implemented in… (more)

Subjects/Keywords: Light-matter interactions; hyperpolarizability; Nonlinear optics; TDDFT; condensed matter; silicon

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APA (6th Edition):

Goncharov, V. A. (2014). Nonlinear optical response: New in silico Methods and Features. (Doctoral Dissertation). Vanderbilt University. Retrieved from http://etd.library.vanderbilt.edu/available/etd-03212014-212348/ ;

Chicago Manual of Style (16th Edition):

Goncharov, Vladimir Anatoliy. “Nonlinear optical response: New in silico Methods and Features.” 2014. Doctoral Dissertation, Vanderbilt University. Accessed October 17, 2019. http://etd.library.vanderbilt.edu/available/etd-03212014-212348/ ;.

MLA Handbook (7th Edition):

Goncharov, Vladimir Anatoliy. “Nonlinear optical response: New in silico Methods and Features.” 2014. Web. 17 Oct 2019.

Vancouver:

Goncharov VA. Nonlinear optical response: New in silico Methods and Features. [Internet] [Doctoral dissertation]. Vanderbilt University; 2014. [cited 2019 Oct 17]. Available from: http://etd.library.vanderbilt.edu/available/etd-03212014-212348/ ;.

Council of Science Editors:

Goncharov VA. Nonlinear optical response: New in silico Methods and Features. [Doctoral Dissertation]. Vanderbilt University; 2014. Available from: http://etd.library.vanderbilt.edu/available/etd-03212014-212348/ ;

16. Baxter, Matthew. Ion-Atom Collisions: A Time-Dependent Density-Functional-Theory Perspective.

Degree: PhD, Physics And Astronomy, 2018, York University

 Time-dependent density functional theory (TDDFT) is an alternate formulation of time-dependent N-body quantum mechanics which allows one to describe a system via the single-particle density,… (more)

Subjects/Keywords: Atomic physics; Ion-atom collisions; TDDFT; Collision systems

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APA (6th Edition):

Baxter, M. (2018). Ion-Atom Collisions: A Time-Dependent Density-Functional-Theory Perspective. (Doctoral Dissertation). York University. Retrieved from http://hdl.handle.net/10315/34526

Chicago Manual of Style (16th Edition):

Baxter, Matthew. “Ion-Atom Collisions: A Time-Dependent Density-Functional-Theory Perspective.” 2018. Doctoral Dissertation, York University. Accessed October 17, 2019. http://hdl.handle.net/10315/34526.

MLA Handbook (7th Edition):

Baxter, Matthew. “Ion-Atom Collisions: A Time-Dependent Density-Functional-Theory Perspective.” 2018. Web. 17 Oct 2019.

Vancouver:

Baxter M. Ion-Atom Collisions: A Time-Dependent Density-Functional-Theory Perspective. [Internet] [Doctoral dissertation]. York University; 2018. [cited 2019 Oct 17]. Available from: http://hdl.handle.net/10315/34526.

Council of Science Editors:

Baxter M. Ion-Atom Collisions: A Time-Dependent Density-Functional-Theory Perspective. [Doctoral Dissertation]. York University; 2018. Available from: http://hdl.handle.net/10315/34526


University of Minnesota

17. Van Stappen, Casey Michael. Ab Initio and TDDFT investigations of the electronic spectra of [MoOCl4]- and of mixed-valency in polyferrocenyl pyrroles.

Degree: MS, Chemistry, 2013, University of Minnesota

 The UV-Vis and magnetic circular dichroism (MCD) spectra of the d1 oxomolybdenum tetrachloride ([MoOCl4]-) anion in C4v symmetry have been calculated using the ab initio… (more)

Subjects/Keywords: Electron correlation; Mixed-Valency; Multi-reference configuration interaction; Oxomolybdenum; TDDFT

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APA (6th Edition):

Van Stappen, C. M. (2013). Ab Initio and TDDFT investigations of the electronic spectra of [MoOCl4]- and of mixed-valency in polyferrocenyl pyrroles. (Masters Thesis). University of Minnesota. Retrieved from http://hdl.handle.net/11299/162407

Chicago Manual of Style (16th Edition):

Van Stappen, Casey Michael. “Ab Initio and TDDFT investigations of the electronic spectra of [MoOCl4]- and of mixed-valency in polyferrocenyl pyrroles.” 2013. Masters Thesis, University of Minnesota. Accessed October 17, 2019. http://hdl.handle.net/11299/162407.

MLA Handbook (7th Edition):

Van Stappen, Casey Michael. “Ab Initio and TDDFT investigations of the electronic spectra of [MoOCl4]- and of mixed-valency in polyferrocenyl pyrroles.” 2013. Web. 17 Oct 2019.

Vancouver:

Van Stappen CM. Ab Initio and TDDFT investigations of the electronic spectra of [MoOCl4]- and of mixed-valency in polyferrocenyl pyrroles. [Internet] [Masters thesis]. University of Minnesota; 2013. [cited 2019 Oct 17]. Available from: http://hdl.handle.net/11299/162407.

Council of Science Editors:

Van Stappen CM. Ab Initio and TDDFT investigations of the electronic spectra of [MoOCl4]- and of mixed-valency in polyferrocenyl pyrroles. [Masters Thesis]. University of Minnesota; 2013. Available from: http://hdl.handle.net/11299/162407


University of Pennsylvania

18. Ou, Qi. Tddft Derivative Couplings And Other Topics In Quantum Chemistry.

Degree: 2017, University of Pennsylvania

 Photochemical reactions, which involve both the ground and excited electronic states of a molecule, can promote processes otherwise inaccessible by normal reactions. In general, photochemical… (more)

Subjects/Keywords: conical intersection; derivative coupling; electronic structure theory; nonadiabatic; tddft; Chemistry

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APA (6th Edition):

Ou, Q. (2017). Tddft Derivative Couplings And Other Topics In Quantum Chemistry. (Thesis). University of Pennsylvania. Retrieved from https://repository.upenn.edu/edissertations/2509

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):

Ou, Qi. “Tddft Derivative Couplings And Other Topics In Quantum Chemistry.” 2017. Thesis, University of Pennsylvania. Accessed October 17, 2019. https://repository.upenn.edu/edissertations/2509.

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

MLA Handbook (7th Edition):

Ou, Qi. “Tddft Derivative Couplings And Other Topics In Quantum Chemistry.” 2017. Web. 17 Oct 2019.

Vancouver:

Ou Q. Tddft Derivative Couplings And Other Topics In Quantum Chemistry. [Internet] [Thesis]. University of Pennsylvania; 2017. [cited 2019 Oct 17]. Available from: https://repository.upenn.edu/edissertations/2509.

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

Council of Science Editors:

Ou Q. Tddft Derivative Couplings And Other Topics In Quantum Chemistry. [Thesis]. University of Pennsylvania; 2017. Available from: https://repository.upenn.edu/edissertations/2509

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


University of Southern California

19. Fine, Jordan R. A multifaceted investigation of tris(2-phenylpyridine)iridium.

Degree: PhD, Chemistry (Chemical Physics), 2012, University of Southern California

 Arguably the most important green phosphor used in organometallic light emitting devices (OLEDs), tris(2-phenylpyridine)iridium (Ir(ppy)3), is investigated. One- and two-photon photoionization studies are presented and… (more)

Subjects/Keywords: Ir(ppy)3; OLED; photoionization; TDDFT; helium droplets

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APA (6th Edition):

Fine, J. R. (2012). A multifaceted investigation of tris(2-phenylpyridine)iridium. (Doctoral Dissertation). University of Southern California. Retrieved from http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll3/id/127286/rec/257

Chicago Manual of Style (16th Edition):

Fine, Jordan R. “A multifaceted investigation of tris(2-phenylpyridine)iridium.” 2012. Doctoral Dissertation, University of Southern California. Accessed October 17, 2019. http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll3/id/127286/rec/257.

MLA Handbook (7th Edition):

Fine, Jordan R. “A multifaceted investigation of tris(2-phenylpyridine)iridium.” 2012. Web. 17 Oct 2019.

Vancouver:

Fine JR. A multifaceted investigation of tris(2-phenylpyridine)iridium. [Internet] [Doctoral dissertation]. University of Southern California; 2012. [cited 2019 Oct 17]. Available from: http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll3/id/127286/rec/257.

Council of Science Editors:

Fine JR. A multifaceted investigation of tris(2-phenylpyridine)iridium. [Doctoral Dissertation]. University of Southern California; 2012. Available from: http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll3/id/127286/rec/257

20. Savedra, Ranylson Marcello Leal. Estudo de propriedades estruturais e eletrônicas de retinais e de retinais ligados à lisina via base de Schiff protonada.

Degree: Mestrado, Físico-Química, 2008, University of São Paulo

As transições eletrônicas que apresenta as energias mais baixas no retinal e em quatro retinais sintéticos foram analisadas em dois diferentes ambientes: no vácuo e… (more)

Subjects/Keywords: all-trans-retinal; bacteriorhodopsin; bacteriorodopsina; QM/MM; QM/MM; retinais análogos; retinal analog; TDDFT; TDDFT; TDHF; TDHF; todo-trans-retinal; ZINDO/S-CI; ZINDO/S-CI

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APA (6th Edition):

Savedra, R. M. L. (2008). Estudo de propriedades estruturais e eletrônicas de retinais e de retinais ligados à lisina via base de Schiff protonada. (Masters Thesis). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/75/75131/tde-15092008-094453/ ;

Chicago Manual of Style (16th Edition):

Savedra, Ranylson Marcello Leal. “Estudo de propriedades estruturais e eletrônicas de retinais e de retinais ligados à lisina via base de Schiff protonada.” 2008. Masters Thesis, University of São Paulo. Accessed October 17, 2019. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-15092008-094453/ ;.

MLA Handbook (7th Edition):

Savedra, Ranylson Marcello Leal. “Estudo de propriedades estruturais e eletrônicas de retinais e de retinais ligados à lisina via base de Schiff protonada.” 2008. Web. 17 Oct 2019.

Vancouver:

Savedra RML. Estudo de propriedades estruturais e eletrônicas de retinais e de retinais ligados à lisina via base de Schiff protonada. [Internet] [Masters thesis]. University of São Paulo; 2008. [cited 2019 Oct 17]. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-15092008-094453/ ;.

Council of Science Editors:

Savedra RML. Estudo de propriedades estruturais e eletrônicas de retinais e de retinais ligados à lisina via base de Schiff protonada. [Masters Thesis]. University of São Paulo; 2008. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-15092008-094453/ ;

21. Schira, Romain. Réponse optique d’agrégats d’argent : excitations plasmoniques et effets de l’environnement : Optical Response of Silver Cluster : Plasmonic Excitations and Effects of the Surrounding Medium.

Degree: Docteur es, Physique, 2018, Lyon

Les réponses optiques d'agrégats de métaux nobles sont caractérisées par une absorption intense, situées dans le domaine UV-Visible, et appelée plasmon de surface localisé. Pour… (more)

Subjects/Keywords: DFT; TDDFT; Agrégat; Argent; Métaux nobles; UV-Visible; Plasmon; Excitations plasmoniques; DFT; TDDFT; Cluster; Silver; Noble metal; UV-Visible; Plasmon; Plasmonic excitations; 530

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APA (6th Edition):

Schira, R. (2018). Réponse optique d’agrégats d’argent : excitations plasmoniques et effets de l’environnement : Optical Response of Silver Cluster : Plasmonic Excitations and Effects of the Surrounding Medium. (Doctoral Dissertation). Lyon. Retrieved from http://www.theses.fr/2018LYSE1162

Chicago Manual of Style (16th Edition):

Schira, Romain. “Réponse optique d’agrégats d’argent : excitations plasmoniques et effets de l’environnement : Optical Response of Silver Cluster : Plasmonic Excitations and Effects of the Surrounding Medium.” 2018. Doctoral Dissertation, Lyon. Accessed October 17, 2019. http://www.theses.fr/2018LYSE1162.

MLA Handbook (7th Edition):

Schira, Romain. “Réponse optique d’agrégats d’argent : excitations plasmoniques et effets de l’environnement : Optical Response of Silver Cluster : Plasmonic Excitations and Effects of the Surrounding Medium.” 2018. Web. 17 Oct 2019.

Vancouver:

Schira R. Réponse optique d’agrégats d’argent : excitations plasmoniques et effets de l’environnement : Optical Response of Silver Cluster : Plasmonic Excitations and Effects of the Surrounding Medium. [Internet] [Doctoral dissertation]. Lyon; 2018. [cited 2019 Oct 17]. Available from: http://www.theses.fr/2018LYSE1162.

Council of Science Editors:

Schira R. Réponse optique d’agrégats d’argent : excitations plasmoniques et effets de l’environnement : Optical Response of Silver Cluster : Plasmonic Excitations and Effects of the Surrounding Medium. [Doctoral Dissertation]. Lyon; 2018. Available from: http://www.theses.fr/2018LYSE1162

22. Vilhena Albuquerque d'Orey, José Guilherme. First principles study of nano-scale materials : quantum dots and nanowires : Étude des première principes de matériaux a l'échelle nanométrique : boîtes quantiques et nanofils.

Degree: Docteur es, Physique, 2011, Université Claude Bernard – Lyon I

Au cours de cette thèse on étude deux des plus populaires systèmes de nano-échelle, nano fil et points quantiques (quantum dots), dans le cadre d'une… (more)

Subjects/Keywords: Premiers principes; Gaz d'électrons en deux dimensions; Nano-échelle; Points quantiques; GW; BSE; DFT; TDDFT; First-principles; 2D electron gas; Nano-wires; Quantum-dots; GW; BSE; DFT; TDDFT; 530.81

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APA (6th Edition):

Vilhena Albuquerque d'Orey, J. G. (2011). First principles study of nano-scale materials : quantum dots and nanowires : Étude des première principes de matériaux a l'échelle nanométrique : boîtes quantiques et nanofils. (Doctoral Dissertation). Université Claude Bernard – Lyon I. Retrieved from http://www.theses.fr/2011LYO10155

Chicago Manual of Style (16th Edition):

Vilhena Albuquerque d'Orey, José Guilherme. “First principles study of nano-scale materials : quantum dots and nanowires : Étude des première principes de matériaux a l'échelle nanométrique : boîtes quantiques et nanofils.” 2011. Doctoral Dissertation, Université Claude Bernard – Lyon I. Accessed October 17, 2019. http://www.theses.fr/2011LYO10155.

MLA Handbook (7th Edition):

Vilhena Albuquerque d'Orey, José Guilherme. “First principles study of nano-scale materials : quantum dots and nanowires : Étude des première principes de matériaux a l'échelle nanométrique : boîtes quantiques et nanofils.” 2011. Web. 17 Oct 2019.

Vancouver:

Vilhena Albuquerque d'Orey JG. First principles study of nano-scale materials : quantum dots and nanowires : Étude des première principes de matériaux a l'échelle nanométrique : boîtes quantiques et nanofils. [Internet] [Doctoral dissertation]. Université Claude Bernard – Lyon I; 2011. [cited 2019 Oct 17]. Available from: http://www.theses.fr/2011LYO10155.

Council of Science Editors:

Vilhena Albuquerque d'Orey JG. First principles study of nano-scale materials : quantum dots and nanowires : Étude des première principes de matériaux a l'échelle nanométrique : boîtes quantiques et nanofils. [Doctoral Dissertation]. Université Claude Bernard – Lyon I; 2011. Available from: http://www.theses.fr/2011LYO10155

23. Joly, Laure. Couplage spectroscopie optique - spectrométrie de masse : propriétés optiques et photofragmentation de biomolécules : Optical spectroscopy - mass spectrometry coupling : optical properties and photofragmentation of biomolecules.

Degree: Docteur es, Physique moléculaire, 2009, Université Claude Bernard – Lyon I

Cette thèse présente une étude des propriétés optiques et de la photofragmentation de biomolécules en phase gazeuse. Les expériences sont effectuées sur un piège ionique… (more)

Subjects/Keywords: Spectrométrie de masse; Photofragmentation; Photodétachement d'électrons; Spectroscopie optique; Laser UV; Protéine; Peptide; TDDFT; Mass spectrometry; Photofragmentation; Electron photodetachment; Optical spectroscopy; UV laser; Protein; Peptide; TDDFT; 539.6

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APA (6th Edition):

Joly, L. (2009). Couplage spectroscopie optique - spectrométrie de masse : propriétés optiques et photofragmentation de biomolécules : Optical spectroscopy - mass spectrometry coupling : optical properties and photofragmentation of biomolecules. (Doctoral Dissertation). Université Claude Bernard – Lyon I. Retrieved from http://www.theses.fr/2009LYO10085

Chicago Manual of Style (16th Edition):

Joly, Laure. “Couplage spectroscopie optique - spectrométrie de masse : propriétés optiques et photofragmentation de biomolécules : Optical spectroscopy - mass spectrometry coupling : optical properties and photofragmentation of biomolecules.” 2009. Doctoral Dissertation, Université Claude Bernard – Lyon I. Accessed October 17, 2019. http://www.theses.fr/2009LYO10085.

MLA Handbook (7th Edition):

Joly, Laure. “Couplage spectroscopie optique - spectrométrie de masse : propriétés optiques et photofragmentation de biomolécules : Optical spectroscopy - mass spectrometry coupling : optical properties and photofragmentation of biomolecules.” 2009. Web. 17 Oct 2019.

Vancouver:

Joly L. Couplage spectroscopie optique - spectrométrie de masse : propriétés optiques et photofragmentation de biomolécules : Optical spectroscopy - mass spectrometry coupling : optical properties and photofragmentation of biomolecules. [Internet] [Doctoral dissertation]. Université Claude Bernard – Lyon I; 2009. [cited 2019 Oct 17]. Available from: http://www.theses.fr/2009LYO10085.

Council of Science Editors:

Joly L. Couplage spectroscopie optique - spectrométrie de masse : propriétés optiques et photofragmentation de biomolécules : Optical spectroscopy - mass spectrometry coupling : optical properties and photofragmentation of biomolecules. [Doctoral Dissertation]. Université Claude Bernard – Lyon I; 2009. Available from: http://www.theses.fr/2009LYO10085

24. Morinière, Maxime. Formalismes et méthodes pour le calcul de la réponse linéaire des systèmes isolés : Computational methodologies for the linear response of isolated systems.

Degree: Docteur es, Physique de la matière condensée et du rayonnement, 2016, Grenoble Alpes

La réponse linéaire de la théorie de la fonctionnelle de la densité dépendante du temps est étudiée dans le cadre du formalisme d'ondelettes du code… (more)

Subjects/Keywords: Physique du solide; TDDFT; États résonants; Resonant states; Excited states; Many-Body perturbation theory; 530

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APA (6th Edition):

Morinière, M. (2016). Formalismes et méthodes pour le calcul de la réponse linéaire des systèmes isolés : Computational methodologies for the linear response of isolated systems. (Doctoral Dissertation). Grenoble Alpes. Retrieved from http://www.theses.fr/2016GREAY096

Chicago Manual of Style (16th Edition):

Morinière, Maxime. “Formalismes et méthodes pour le calcul de la réponse linéaire des systèmes isolés : Computational methodologies for the linear response of isolated systems.” 2016. Doctoral Dissertation, Grenoble Alpes. Accessed October 17, 2019. http://www.theses.fr/2016GREAY096.

MLA Handbook (7th Edition):

Morinière, Maxime. “Formalismes et méthodes pour le calcul de la réponse linéaire des systèmes isolés : Computational methodologies for the linear response of isolated systems.” 2016. Web. 17 Oct 2019.

Vancouver:

Morinière M. Formalismes et méthodes pour le calcul de la réponse linéaire des systèmes isolés : Computational methodologies for the linear response of isolated systems. [Internet] [Doctoral dissertation]. Grenoble Alpes; 2016. [cited 2019 Oct 17]. Available from: http://www.theses.fr/2016GREAY096.

Council of Science Editors:

Morinière M. Formalismes et méthodes pour le calcul de la réponse linéaire des systèmes isolés : Computational methodologies for the linear response of isolated systems. [Doctoral Dissertation]. Grenoble Alpes; 2016. Available from: http://www.theses.fr/2016GREAY096


Bowling Green State University

25. Rajapakse, Garusinghe Nepali. Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies.

Degree: PhD, Photochemical Sciences, 2008, Bowling Green State University

  Porphyrins are the most widely studied tetrapyrrole-macrocycles because of their diverse structures with unique properties and wide distribution in nature.Variations of the peripheral substituents… (more)

Subjects/Keywords: Chemistry; Tetrapyrroles; Metallo-tetraphenyltetrabenzoporphyrins (MTPTBPs); Femtosecond and Nanosecond Transient Absorption; DFT/TDDFT Calculations

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APA (6th Edition):

Rajapakse, G. N. (2008). Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies. (Doctoral Dissertation). Bowling Green State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1213973075

Chicago Manual of Style (16th Edition):

Rajapakse, Garusinghe Nepali. “Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies.” 2008. Doctoral Dissertation, Bowling Green State University. Accessed October 17, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1213973075.

MLA Handbook (7th Edition):

Rajapakse, Garusinghe Nepali. “Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies.” 2008. Web. 17 Oct 2019.

Vancouver:

Rajapakse GN. Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies. [Internet] [Doctoral dissertation]. Bowling Green State University; 2008. [cited 2019 Oct 17]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1213973075.

Council of Science Editors:

Rajapakse GN. Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies. [Doctoral Dissertation]. Bowling Green State University; 2008. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1213973075


University of Illinois – Chicago

26. Roy, Anjan. Modeling the Molecular Spectra of Selected Peptides and Development of an Optical Trapping Raman System.

Degree: 2014, University of Illinois – Chicago

 The objective in this thesis is to study the structure of peptides using molecular spectroscopy. Molecular spectroscopy, both vibrational and electronic, can be used as… (more)

Subjects/Keywords: Raman Spectroscopy; Instrumentation; Quantum Chemical; DFT; TDDFT; Optical Tweezers; Laser; Optics; Laser Spectroscopy

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

APA (6th Edition):

Roy, A. (2014). Modeling the Molecular Spectra of Selected Peptides and Development of an Optical Trapping Raman System. (Thesis). University of Illinois – Chicago. Retrieved from http://hdl.handle.net/10027/18966

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):

Roy, Anjan. “Modeling the Molecular Spectra of Selected Peptides and Development of an Optical Trapping Raman System.” 2014. Thesis, University of Illinois – Chicago. Accessed October 17, 2019. http://hdl.handle.net/10027/18966.

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

MLA Handbook (7th Edition):

Roy, Anjan. “Modeling the Molecular Spectra of Selected Peptides and Development of an Optical Trapping Raman System.” 2014. Web. 17 Oct 2019.

Vancouver:

Roy A. Modeling the Molecular Spectra of Selected Peptides and Development of an Optical Trapping Raman System. [Internet] [Thesis]. University of Illinois – Chicago; 2014. [cited 2019 Oct 17]. Available from: http://hdl.handle.net/10027/18966.

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

Council of Science Editors:

Roy A. Modeling the Molecular Spectra of Selected Peptides and Development of an Optical Trapping Raman System. [Thesis]. University of Illinois – Chicago; 2014. Available from: http://hdl.handle.net/10027/18966

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


University of Washington

27. Lee, Andrew J. Real-Time Core-Hole Dynamics in X-ray Spectroscopy.

Degree: PhD, 2015, University of Washington

 While experimental developments have enabled the study of core-hole dynamics in X-ray spectroscopy, theoretical methods for dynamical effects are still underdeveloped. Additionally, traditional theoretical methods… (more)

Subjects/Keywords: core-hole; dynamics; real-time; TDDFT; XANES; XAS; Condensed matter physics; Quantum physics; Physics; physics

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

APA (6th Edition):

Lee, A. J. (2015). Real-Time Core-Hole Dynamics in X-ray Spectroscopy. (Doctoral Dissertation). University of Washington. Retrieved from http://hdl.handle.net/1773/27560

Chicago Manual of Style (16th Edition):

Lee, Andrew J. “Real-Time Core-Hole Dynamics in X-ray Spectroscopy.” 2015. Doctoral Dissertation, University of Washington. Accessed October 17, 2019. http://hdl.handle.net/1773/27560.

MLA Handbook (7th Edition):

Lee, Andrew J. “Real-Time Core-Hole Dynamics in X-ray Spectroscopy.” 2015. Web. 17 Oct 2019.

Vancouver:

Lee AJ. Real-Time Core-Hole Dynamics in X-ray Spectroscopy. [Internet] [Doctoral dissertation]. University of Washington; 2015. [cited 2019 Oct 17]. Available from: http://hdl.handle.net/1773/27560.

Council of Science Editors:

Lee AJ. Real-Time Core-Hole Dynamics in X-ray Spectroscopy. [Doctoral Dissertation]. University of Washington; 2015. Available from: http://hdl.handle.net/1773/27560

28. Wilbraham, Liam. Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase.

Degree: Docteur es, Chimie Physique, 2017, Paris Sciences et Lettres

Nous proposons de développer une méthodologie théorique pour étudier l’influence de stimuli externes sur les cristaux organiques. On s’intéresse en particulier au mécanochromisme, aggregation-induced emission,… (more)

Subjects/Keywords: Etat exité; Td-Dft; Materieaux; Excited state; Tddft; Materials; Mechanochromism; Aie; 540

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

APA (6th Edition):

Wilbraham, L. (2017). Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase. (Doctoral Dissertation). Paris Sciences et Lettres. Retrieved from http://www.theses.fr/2017PSLEC001

Chicago Manual of Style (16th Edition):

Wilbraham, Liam. “Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase.” 2017. Doctoral Dissertation, Paris Sciences et Lettres. Accessed October 17, 2019. http://www.theses.fr/2017PSLEC001.

MLA Handbook (7th Edition):

Wilbraham, Liam. “Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase.” 2017. Web. 17 Oct 2019.

Vancouver:

Wilbraham L. Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase. [Internet] [Doctoral dissertation]. Paris Sciences et Lettres; 2017. [cited 2019 Oct 17]. Available from: http://www.theses.fr/2017PSLEC001.

Council of Science Editors:

Wilbraham L. Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase. [Doctoral Dissertation]. Paris Sciences et Lettres; 2017. Available from: http://www.theses.fr/2017PSLEC001


University of Debrecen

29. Rimóczi, Aliz. Szerves oldószeres dinamika alapú ECD módszer fejlesztése és tesztelése szintetikus és természetes származékokon .

Degree: DE – Természettudományi és Technológiai Kar – Kémiai Intézet, University of Debrecen

 A szakdolgozatomban egy explicit oldószermodellt felhasználó molekuladinamika alapú TDDFT-ECD módszert tesztelek négy - témavezetőm által már korábban vizsgált - kis flexibilitású molekulán, melyeknél a normál… (more)

Subjects/Keywords: ECD; TDDFT-ECD; molekuladinamika; explicit oldószermodell

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

APA (6th Edition):

Rimóczi, A. (n.d.). Szerves oldószeres dinamika alapú ECD módszer fejlesztése és tesztelése szintetikus és természetes származékokon . (Thesis). University of Debrecen. Retrieved from http://hdl.handle.net/2437/266652

Note: this citation may be lacking information needed for this citation format:
No year of publication.
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Rimóczi, Aliz. “Szerves oldószeres dinamika alapú ECD módszer fejlesztése és tesztelése szintetikus és természetes származékokon .” Thesis, University of Debrecen. Accessed October 17, 2019. http://hdl.handle.net/2437/266652.

Note: this citation may be lacking information needed for this citation format:
No year of publication.
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Rimóczi, Aliz. “Szerves oldószeres dinamika alapú ECD módszer fejlesztése és tesztelése szintetikus és természetes származékokon .” Web. 17 Oct 2019.

Note: this citation may be lacking information needed for this citation format:
No year of publication.

Vancouver:

Rimóczi A. Szerves oldószeres dinamika alapú ECD módszer fejlesztése és tesztelése szintetikus és természetes származékokon . [Internet] [Thesis]. University of Debrecen; [cited 2019 Oct 17]. Available from: http://hdl.handle.net/2437/266652.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation
No year of publication.

Council of Science Editors:

Rimóczi A. Szerves oldószeres dinamika alapú ECD módszer fejlesztése és tesztelése szintetikus és természetes származékokon . [Thesis]. University of Debrecen; Available from: http://hdl.handle.net/2437/266652

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation
No year of publication.

30. Rebolini, Elisa. Range-separated density-functional theory for molecular excitation energies : Théorie de la fonctionnelle de la densité à séparation de portée pour les énergies d'excitation moléculaires.

Degree: Docteur es, Chimie Analytique Physique et Théorique, 2014, Université Pierre et Marie Curie – Paris VI

La théorie de la fonctionnelle de la densité dépendante du temps (TDDFT) est aujourd'hui une méthode de référence pour le calcul des énergies d'excitation électroniques.… (more)

Subjects/Keywords: Énergies d'excitation; Séparation de portée; TDDFT; Noyau Bethe-Salpeter; Excitation double; Excitation energies; Range separation; 530.12

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

APA (6th Edition):

Rebolini, E. (2014). Range-separated density-functional theory for molecular excitation energies : Théorie de la fonctionnelle de la densité à séparation de portée pour les énergies d'excitation moléculaires. (Doctoral Dissertation). Université Pierre et Marie Curie – Paris VI. Retrieved from http://www.theses.fr/2014PA066214

Chicago Manual of Style (16th Edition):

Rebolini, Elisa. “Range-separated density-functional theory for molecular excitation energies : Théorie de la fonctionnelle de la densité à séparation de portée pour les énergies d'excitation moléculaires.” 2014. Doctoral Dissertation, Université Pierre et Marie Curie – Paris VI. Accessed October 17, 2019. http://www.theses.fr/2014PA066214.

MLA Handbook (7th Edition):

Rebolini, Elisa. “Range-separated density-functional theory for molecular excitation energies : Théorie de la fonctionnelle de la densité à séparation de portée pour les énergies d'excitation moléculaires.” 2014. Web. 17 Oct 2019.

Vancouver:

Rebolini E. Range-separated density-functional theory for molecular excitation energies : Théorie de la fonctionnelle de la densité à séparation de portée pour les énergies d'excitation moléculaires. [Internet] [Doctoral dissertation]. Université Pierre et Marie Curie – Paris VI; 2014. [cited 2019 Oct 17]. Available from: http://www.theses.fr/2014PA066214.

Council of Science Editors:

Rebolini E. Range-separated density-functional theory for molecular excitation energies : Théorie de la fonctionnelle de la densité à séparation de portée pour les énergies d'excitation moléculaires. [Doctoral Dissertation]. Université Pierre et Marie Curie – Paris VI; 2014. Available from: http://www.theses.fr/2014PA066214

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