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You searched for subject:(CASPT2). Showing records 1 – 21 of 21 total matches.

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1. Gobbo, João Paulo. Estudo teórico de diatômicas homo e heteronucleares de metais de transição.

Degree: PhD, Físico-Química, 2009, University of São Paulo

Neste trabalho, métodos ab initio multiconfiguracionais de alto nível com extenso conjunto base e inclusão de correções relativísticas foram empregados para estudar vários sistemas diatômicos… (more)

Subjects/Keywords: CASPT2; CASPT2; Dímeros; Dimers; Estados excitados; Excited state; Físico química; Metal de transição; Physical chemistry; Transition metal

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APA (6th Edition):

Gobbo, J. P. (2009). Estudo teórico de diatômicas homo e heteronucleares de metais de transição. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/46/46132/tde-05102009-105840/ ;

Chicago Manual of Style (16th Edition):

Gobbo, João Paulo. “Estudo teórico de diatômicas homo e heteronucleares de metais de transição.” 2009. Doctoral Dissertation, University of São Paulo. Accessed November 12, 2019. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-05102009-105840/ ;.

MLA Handbook (7th Edition):

Gobbo, João Paulo. “Estudo teórico de diatômicas homo e heteronucleares de metais de transição.” 2009. Web. 12 Nov 2019.

Vancouver:

Gobbo JP. Estudo teórico de diatômicas homo e heteronucleares de metais de transição. [Internet] [Doctoral dissertation]. University of São Paulo; 2009. [cited 2019 Nov 12]. Available from: http://www.teses.usp.br/teses/disponiveis/46/46132/tde-05102009-105840/ ;.

Council of Science Editors:

Gobbo JP. Estudo teórico de diatômicas homo e heteronucleares de metais de transição. [Doctoral Dissertation]. University of São Paulo; 2009. Available from: http://www.teses.usp.br/teses/disponiveis/46/46132/tde-05102009-105840/ ;

2. Démoulin, Baptiste. QM/MM modeling of the retinal chromophore in complex environments : Modèles QM/MM du chromophore rétinal dans des environnements complexes.

Degree: Docteur es, Chimie, 2017, Lyon

Nous avons appliqué notre interface QM/MM pour modéliser les propriétés photophysiques et photochimiques du chromophore rétinal dans plusieurs environnements.Nous avons commencé par montrer que la… (more)

Subjects/Keywords: Rétinal; Modélisation multi-échelle; Photochimie; CASPT2; Processus ultra-rapide; Retinal; Multi-scale modeling; Photochemistry; CASPT2; Ultra-fast processes

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APA (6th Edition):

Démoulin, B. (2017). QM/MM modeling of the retinal chromophore in complex environments : Modèles QM/MM du chromophore rétinal dans des environnements complexes. (Doctoral Dissertation). Lyon. Retrieved from http://www.theses.fr/2017LYSEN049

Chicago Manual of Style (16th Edition):

Démoulin, Baptiste. “QM/MM modeling of the retinal chromophore in complex environments : Modèles QM/MM du chromophore rétinal dans des environnements complexes.” 2017. Doctoral Dissertation, Lyon. Accessed November 12, 2019. http://www.theses.fr/2017LYSEN049.

MLA Handbook (7th Edition):

Démoulin, Baptiste. “QM/MM modeling of the retinal chromophore in complex environments : Modèles QM/MM du chromophore rétinal dans des environnements complexes.” 2017. Web. 12 Nov 2019.

Vancouver:

Démoulin B. QM/MM modeling of the retinal chromophore in complex environments : Modèles QM/MM du chromophore rétinal dans des environnements complexes. [Internet] [Doctoral dissertation]. Lyon; 2017. [cited 2019 Nov 12]. Available from: http://www.theses.fr/2017LYSEN049.

Council of Science Editors:

Démoulin B. QM/MM modeling of the retinal chromophore in complex environments : Modèles QM/MM du chromophore rétinal dans des environnements complexes. [Doctoral Dissertation]. Lyon; 2017. Available from: http://www.theses.fr/2017LYSEN049

3. Skoviera, Jan. Structure, interactions and reactivity of molecules not easily amenable to experiment : Structure, interactions et réactivité de molécules qui ne sont pas facilement manipulables expérimentalement.

Degree: Docteur es, Chimie théorique, physique, analytique, 2017, Université Lille I – Sciences et Technologies

Le réacteur ITER exploitera trois types de chauffage : injection de neutres (NBI), chauffages ohmique et haute fréquence. Les sources NBI utilisent un jet d'atomes… (more)

Subjects/Keywords: Courbes d'énergie potentielle; Constantes spectroscopiques; Méthode CASPT2; Méthode CCSD(T); 541.38

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APA (6th Edition):

Skoviera, J. (2017). Structure, interactions and reactivity of molecules not easily amenable to experiment : Structure, interactions et réactivité de molécules qui ne sont pas facilement manipulables expérimentalement. (Doctoral Dissertation). Université Lille I – Sciences et Technologies. Retrieved from http://www.theses.fr/2017LIL10091

Chicago Manual of Style (16th Edition):

Skoviera, Jan. “Structure, interactions and reactivity of molecules not easily amenable to experiment : Structure, interactions et réactivité de molécules qui ne sont pas facilement manipulables expérimentalement.” 2017. Doctoral Dissertation, Université Lille I – Sciences et Technologies. Accessed November 12, 2019. http://www.theses.fr/2017LIL10091.

MLA Handbook (7th Edition):

Skoviera, Jan. “Structure, interactions and reactivity of molecules not easily amenable to experiment : Structure, interactions et réactivité de molécules qui ne sont pas facilement manipulables expérimentalement.” 2017. Web. 12 Nov 2019.

Vancouver:

Skoviera J. Structure, interactions and reactivity of molecules not easily amenable to experiment : Structure, interactions et réactivité de molécules qui ne sont pas facilement manipulables expérimentalement. [Internet] [Doctoral dissertation]. Université Lille I – Sciences et Technologies; 2017. [cited 2019 Nov 12]. Available from: http://www.theses.fr/2017LIL10091.

Council of Science Editors:

Skoviera J. Structure, interactions and reactivity of molecules not easily amenable to experiment : Structure, interactions et réactivité de molécules qui ne sont pas facilement manipulables expérimentalement. [Doctoral Dissertation]. Université Lille I – Sciences et Technologies; 2017. Available from: http://www.theses.fr/2017LIL10091


Case Western Reserve University

4. Payton, John L., PhD. The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study.

Degree: PhD, Chemistry, 2010, Case Western Reserve University

  The past several decades have seen heightened interest in molecular devices such as molecular switches, organic light emitting diodes (OLED's), molecular wires, and numerous… (more)

Subjects/Keywords: Chemistry; Physics; diphosphenes phosphaalkenes photochemistry photophysics photoisomerization CASPT2 TD-DFT

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APA (6th Edition):

Payton, John L., P. (2010). The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study. (Doctoral Dissertation). Case Western Reserve University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=case1270488297

Chicago Manual of Style (16th Edition):

Payton, John L., PhD. “The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study.” 2010. Doctoral Dissertation, Case Western Reserve University. Accessed November 12, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=case1270488297.

MLA Handbook (7th Edition):

Payton, John L., PhD. “The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study.” 2010. Web. 12 Nov 2019.

Vancouver:

Payton, John L. P. The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study. [Internet] [Doctoral dissertation]. Case Western Reserve University; 2010. [cited 2019 Nov 12]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=case1270488297.

Council of Science Editors:

Payton, John L. P. The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study. [Doctoral Dissertation]. Case Western Reserve University; 2010. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=case1270488297


Universitat Rovira i Virgili

5. Segado Centellas, Mireia. Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives.

Degree: Departament de Química Física i Inorgànica, 2011, Universitat Rovira i Virgili

 This thesis is focused on theoretical study of several photosensitive molecular systems. It covers the study of some frequently encountered processes: photosensititzation and Intramolecular Charge… (more)

Subjects/Keywords: fotoquímica CASSCF/CASPT2 estats excitats mecanismes de reacció; 5; 544; 547

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APA (6th Edition):

Segado Centellas, M. (2011). Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives. (Thesis). Universitat Rovira i Virgili. Retrieved from http://hdl.handle.net/10803/51757

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):

Segado Centellas, Mireia. “Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives.” 2011. Thesis, Universitat Rovira i Virgili. Accessed November 12, 2019. http://hdl.handle.net/10803/51757.

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

MLA Handbook (7th Edition):

Segado Centellas, Mireia. “Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives.” 2011. Web. 12 Nov 2019.

Vancouver:

Segado Centellas M. Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives. [Internet] [Thesis]. Universitat Rovira i Virgili; 2011. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10803/51757.

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

Council of Science Editors:

Segado Centellas M. Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives. [Thesis]. Universitat Rovira i Virgili; 2011. Available from: http://hdl.handle.net/10803/51757

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


Universitat de Valencia

6. Segarra Martí, Javier. Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases .

Degree: 2014, Universitat de Valencia

 La presente Tesis Doctoral provee una serie de conclusiones basadas en los estudios realizados durante la realización de la misma. En líneas generales, la caracterización… (more)

Subjects/Keywords: ADN; CASSCF; química; fotoquímica; física; agua; ARN; CASPT2; espectroscopía

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APA (6th Edition):

Segarra Martí, J. (2014). Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases . (Doctoral Dissertation). Universitat de Valencia. Retrieved from http://hdl.handle.net/10550/32880

Chicago Manual of Style (16th Edition):

Segarra Martí, Javier. “Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases .” 2014. Doctoral Dissertation, Universitat de Valencia. Accessed November 12, 2019. http://hdl.handle.net/10550/32880.

MLA Handbook (7th Edition):

Segarra Martí, Javier. “Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases .” 2014. Web. 12 Nov 2019.

Vancouver:

Segarra Martí J. Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases . [Internet] [Doctoral dissertation]. Universitat de Valencia; 2014. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10550/32880.

Council of Science Editors:

Segarra Martí J. Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases . [Doctoral Dissertation]. Universitat de Valencia; 2014. Available from: http://hdl.handle.net/10550/32880

7. Silva, Carlos Eduardo Bistafa da. Estudos teóricos do estado excitado de moléculas orgânicas em solvente.

Degree: PhD, Física, 2015, University of São Paulo

Absorção e Emissão de radiação eletromagnética por moléculas na região do UV-Vis fornece informações sobre os estados eletrônicos excitados, sendo propriedades de grande interesse devido… (more)

Subjects/Keywords: CASPT2; CASPT2; CASSCF; CASSCF; Estados Excitados; Excited States; Free Energy Gradient; Gradiente de Energia Livre; Polarização; Polarization; S-QM/MM; S-QM/MM; Solvatação; Solvation

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APA (6th Edition):

Silva, C. E. B. d. (2015). Estudos teóricos do estado excitado de moléculas orgânicas em solvente. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/43/43134/tde-22102015-102635/ ;

Chicago Manual of Style (16th Edition):

Silva, Carlos Eduardo Bistafa da. “Estudos teóricos do estado excitado de moléculas orgânicas em solvente.” 2015. Doctoral Dissertation, University of São Paulo. Accessed November 12, 2019. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-22102015-102635/ ;.

MLA Handbook (7th Edition):

Silva, Carlos Eduardo Bistafa da. “Estudos teóricos do estado excitado de moléculas orgânicas em solvente.” 2015. Web. 12 Nov 2019.

Vancouver:

Silva CEBd. Estudos teóricos do estado excitado de moléculas orgânicas em solvente. [Internet] [Doctoral dissertation]. University of São Paulo; 2015. [cited 2019 Nov 12]. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-22102015-102635/ ;.

Council of Science Editors:

Silva CEBd. Estudos teóricos do estado excitado de moléculas orgânicas em solvente. [Doctoral Dissertation]. University of São Paulo; 2015. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-22102015-102635/ ;

8. Jung, Julie. Étude ab initio de molécules aimants à base d'ions lanthanides : Ab initio study of lanthanide-based single molecule magnets.

Degree: Docteur es, Chimie, 2015, Rennes 1

Les ions lanthanide sont employés avec succès pour la synthèse de molécules-aimants caractérisées par une relaxation lente du moment magnétique d’origine purement moléculaire. Ces propriétés… (more)

Subjects/Keywords: Ab initio; Lanthanide; Molécule aimant; Anisotropie magnétique; Échange magnétique; Casscf/caspt2/rassi-So; Ab initio; Lanthanide; Single molecule magnet; Magnetic anisotropy; Magnetic exchange; Casscf/caspt2/rassi-So

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APA (6th Edition):

Jung, J. (2015). Étude ab initio de molécules aimants à base d'ions lanthanides : Ab initio study of lanthanide-based single molecule magnets. (Doctoral Dissertation). Rennes 1. Retrieved from http://www.theses.fr/2015REN1S038

Chicago Manual of Style (16th Edition):

Jung, Julie. “Étude ab initio de molécules aimants à base d'ions lanthanides : Ab initio study of lanthanide-based single molecule magnets.” 2015. Doctoral Dissertation, Rennes 1. Accessed November 12, 2019. http://www.theses.fr/2015REN1S038.

MLA Handbook (7th Edition):

Jung, Julie. “Étude ab initio de molécules aimants à base d'ions lanthanides : Ab initio study of lanthanide-based single molecule magnets.” 2015. Web. 12 Nov 2019.

Vancouver:

Jung J. Étude ab initio de molécules aimants à base d'ions lanthanides : Ab initio study of lanthanide-based single molecule magnets. [Internet] [Doctoral dissertation]. Rennes 1; 2015. [cited 2019 Nov 12]. Available from: http://www.theses.fr/2015REN1S038.

Council of Science Editors:

Jung J. Étude ab initio de molécules aimants à base d'ions lanthanides : Ab initio study of lanthanide-based single molecule magnets. [Doctoral Dissertation]. Rennes 1; 2015. Available from: http://www.theses.fr/2015REN1S038

9. Segarra Martí, Javier. Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases.

Degree: 2018, TDX

 Several conclusions can be derived from the results attained in the current Thesis. In general lines, an improved theoretical characterization of the spectroscopical properties of… (more)

Subjects/Keywords: ADN; CASSCF; química; fotoquímica; física; agua; ARN; CASPT2; espectroscopía; UNESCO::QUÍMICA::Química física

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APA (6th Edition):

Segarra Martí, J. (2018). Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases. (Thesis). TDX. Retrieved from http://hdl.handle.net/10803/568500

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):

Segarra Martí, Javier. “Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases.” 2018. Thesis, TDX. Accessed November 12, 2019. http://hdl.handle.net/10803/568500.

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

MLA Handbook (7th Edition):

Segarra Martí, Javier. “Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases.” 2018. Web. 12 Nov 2019.

Vancouver:

Segarra Martí J. Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases. [Internet] [Thesis]. TDX; 2018. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10803/568500.

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

Council of Science Editors:

Segarra Martí J. Theoretical Research on the Photophysics and Photochemistry of Water Aggregates and DNA/RNA Nucleobases. [Thesis]. TDX; 2018. Available from: http://hdl.handle.net/10803/568500

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

10. González Ramírez, Israel Alberto. Radiation damage in the DNA/RNA nucleobases: A theoretical study.

Degree: 2018, TDX

 Understanding the mechanisms of DNA/RNA damage induced by UV light and under the conditions of reductive stress was the main objective of this Thesis. The… (more)

Subjects/Keywords: química computacional; química cuántica; fotoquímica teórica; daño en el ADN/ARN; CASSCF/CASPT2; química física

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APA (6th Edition):

González Ramírez, I. A. (2018). Radiation damage in the DNA/RNA nucleobases: A theoretical study. (Thesis). TDX. Retrieved from http://hdl.handle.net/10803/570549

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):

González Ramírez, Israel Alberto. “Radiation damage in the DNA/RNA nucleobases: A theoretical study.” 2018. Thesis, TDX. Accessed November 12, 2019. http://hdl.handle.net/10803/570549.

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

MLA Handbook (7th Edition):

González Ramírez, Israel Alberto. “Radiation damage in the DNA/RNA nucleobases: A theoretical study.” 2018. Web. 12 Nov 2019.

Vancouver:

González Ramírez IA. Radiation damage in the DNA/RNA nucleobases: A theoretical study. [Internet] [Thesis]. TDX; 2018. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10803/570549.

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

Council of Science Editors:

González Ramírez IA. Radiation damage in the DNA/RNA nucleobases: A theoretical study. [Thesis]. TDX; 2018. Available from: http://hdl.handle.net/10803/570549

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


Bowling Green State University

11. Borin, Veniamin Aleksandrovich. A Computational Study of Diiodomethane Photoisomerization.

Degree: PhD, Photochemical Sciences, 2016, Bowling Green State University

 This work gives the detailed description of the dynamics and mechanism of the previouslyunsuspected photochemical reaction path of diiodomethane (CH2I2), a paradigmatic haloalkane,which is direct… (more)

Subjects/Keywords: Chemistry; Physics; CASPT2; Multireference methods; Computational chemistry; Diiodomethane; Resonance structures; Molecular dynamics

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APA (6th Edition):

Borin, V. A. (2016). A Computational Study of Diiodomethane Photoisomerization. (Doctoral Dissertation). Bowling Green State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1477581227858711

Chicago Manual of Style (16th Edition):

Borin, Veniamin Aleksandrovich. “A Computational Study of Diiodomethane Photoisomerization.” 2016. Doctoral Dissertation, Bowling Green State University. Accessed November 12, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1477581227858711.

MLA Handbook (7th Edition):

Borin, Veniamin Aleksandrovich. “A Computational Study of Diiodomethane Photoisomerization.” 2016. Web. 12 Nov 2019.

Vancouver:

Borin VA. A Computational Study of Diiodomethane Photoisomerization. [Internet] [Doctoral dissertation]. Bowling Green State University; 2016. [cited 2019 Nov 12]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1477581227858711.

Council of Science Editors:

Borin VA. A Computational Study of Diiodomethane Photoisomerization. [Doctoral Dissertation]. Bowling Green State University; 2016. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1477581227858711

12. Martín Ortiz, Jorge. La descomposición térmica del oxetano y derivados: un estudio teórico.

Degree: 2011, Universidad de Málaga, Servicio de Publicaciones

 Se han investigado teóricamente los mecanismos de reacción correspondientes a las descomposiciones térmicas del oxetano, 2-metiloxetano, 3-viniloxetano y 3-metilenoxetano. Para realizar el estudio se utilizó… (more)

Subjects/Keywords: Compuestos heterocíclicos; Termólisis; Oxetano; Química computacional; CASSCF; CASPT2; Birradical; Estado de transición

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APA (6th Edition):

Martín Ortiz, J. (2011). La descomposición térmica del oxetano y derivados: un estudio teórico. (Thesis). Universidad de Málaga, Servicio de Publicaciones. Retrieved from http://hdl.handle.net/10630/4690

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):

Martín Ortiz, Jorge. “La descomposición térmica del oxetano y derivados: un estudio teórico.” 2011. Thesis, Universidad de Málaga, Servicio de Publicaciones. Accessed November 12, 2019. http://hdl.handle.net/10630/4690.

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

MLA Handbook (7th Edition):

Martín Ortiz, Jorge. “La descomposición térmica del oxetano y derivados: un estudio teórico.” 2011. Web. 12 Nov 2019.

Vancouver:

Martín Ortiz J. La descomposición térmica del oxetano y derivados: un estudio teórico. [Internet] [Thesis]. Universidad de Málaga, Servicio de Publicaciones; 2011. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10630/4690.

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

Council of Science Editors:

Martín Ortiz J. La descomposición térmica del oxetano y derivados: un estudio teórico. [Thesis]. Universidad de Málaga, Servicio de Publicaciones; 2011. Available from: http://hdl.handle.net/10630/4690

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


Universitat de Valencia

13. González Ramírez, Israel Alberto. Radiation damage in the DNA/RNA nucleobases: A theoretical study .

Degree: 2015, Universitat de Valencia

 La comprensión de los mecanismos de daño en el DNA/RNA inducidos por luz UV y en condiciones de estrés reductor fue el principal objetivo de… (more)

Subjects/Keywords: química computacional; química cuántica; fotoquímica teórica; daño en el ADN/ARN; CASSCF/CASPT2

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APA (6th Edition):

González Ramírez, I. A. (2015). Radiation damage in the DNA/RNA nucleobases: A theoretical study . (Doctoral Dissertation). Universitat de Valencia. Retrieved from http://hdl.handle.net/10550/50543

Chicago Manual of Style (16th Edition):

González Ramírez, Israel Alberto. “Radiation damage in the DNA/RNA nucleobases: A theoretical study .” 2015. Doctoral Dissertation, Universitat de Valencia. Accessed November 12, 2019. http://hdl.handle.net/10550/50543.

MLA Handbook (7th Edition):

González Ramírez, Israel Alberto. “Radiation damage in the DNA/RNA nucleobases: A theoretical study .” 2015. Web. 12 Nov 2019.

Vancouver:

González Ramírez IA. Radiation damage in the DNA/RNA nucleobases: A theoretical study . [Internet] [Doctoral dissertation]. Universitat de Valencia; 2015. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10550/50543.

Council of Science Editors:

González Ramírez IA. Radiation damage in the DNA/RNA nucleobases: A theoretical study . [Doctoral Dissertation]. Universitat de Valencia; 2015. Available from: http://hdl.handle.net/10550/50543


Bowling Green State University

14. Ryazantsev, Mikhail N. Computational Investigation of the Photoisomerization of Novel N-Alkylated Indanylidene Pyrroline Biomimetic Switches.

Degree: PhD, Photochemical Sciences, 2010, Bowling Green State University

  The biological function of Rhodopsin (Rh), the G-protein-coupled photoreceptor responsible for twilight vision in vertebrates, is based on a very efficient process of photo-isomerizationin… (more)

Subjects/Keywords: Chemistry; rhodopsin; photochemical switches; molecular motors; photoisomerization of Protonated Shiff Bases; CASSCF; CASPT2; Conical Intersection; QM/MM

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

APA (6th Edition):

Ryazantsev, M. N. (2010). Computational Investigation of the Photoisomerization of Novel N-Alkylated Indanylidene Pyrroline Biomimetic Switches. (Doctoral Dissertation). Bowling Green State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1277150544

Chicago Manual of Style (16th Edition):

Ryazantsev, Mikhail N. “Computational Investigation of the Photoisomerization of Novel N-Alkylated Indanylidene Pyrroline Biomimetic Switches.” 2010. Doctoral Dissertation, Bowling Green State University. Accessed November 12, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1277150544.

MLA Handbook (7th Edition):

Ryazantsev, Mikhail N. “Computational Investigation of the Photoisomerization of Novel N-Alkylated Indanylidene Pyrroline Biomimetic Switches.” 2010. Web. 12 Nov 2019.

Vancouver:

Ryazantsev MN. Computational Investigation of the Photoisomerization of Novel N-Alkylated Indanylidene Pyrroline Biomimetic Switches. [Internet] [Doctoral dissertation]. Bowling Green State University; 2010. [cited 2019 Nov 12]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1277150544.

Council of Science Editors:

Ryazantsev MN. Computational Investigation of the Photoisomerization of Novel N-Alkylated Indanylidene Pyrroline Biomimetic Switches. [Doctoral Dissertation]. Bowling Green State University; 2010. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1277150544


Universitat Rovira i Virgili

15. Negodaev, Igor. The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters.

Degree: Departament de Química Física i Inorgànica, 2011, Universitat Rovira i Virgili

 The thesis studies the magnetic coupling in systems of different dimensionality, by using multireference methods. The aim of the work is to determine macroscopic properties… (more)

Subjects/Keywords: magnetic coupling constant; Magnetic susceptibility; ab initio calculations; CASPT2; DDCI; The extended CAS; Heisenberg Hamiltonian; 54; 544

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APA (6th Edition):

Negodaev, I. (2011). The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters. (Thesis). Universitat Rovira i Virgili. Retrieved from http://hdl.handle.net/10803/31934

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):

Negodaev, Igor. “The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters.” 2011. Thesis, Universitat Rovira i Virgili. Accessed November 12, 2019. http://hdl.handle.net/10803/31934.

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

MLA Handbook (7th Edition):

Negodaev, Igor. “The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters.” 2011. Web. 12 Nov 2019.

Vancouver:

Negodaev I. The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters. [Internet] [Thesis]. Universitat Rovira i Virgili; 2011. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10803/31934.

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

Council of Science Editors:

Negodaev I. The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters. [Thesis]. Universitat Rovira i Virgili; 2011. Available from: http://hdl.handle.net/10803/31934

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


Universitat Rovira i Virgili

16. Gomez Lara, Isabel. Estudio AB initio de mecanismos de reacción en sistemas moleculares fotosensibles.

Degree: Departament de Química Física i Inorgànica, 2005, Universitat Rovira i Virgili

 This thesis is in the line with the work performed in the Grup de Química Quàntica of the Universitat Rovira i Virgili and it covers… (more)

Subjects/Keywords: CASSCF; mecanismes de reacció; transferència electrònica; càlculs ab initio; fotoquímica; CASPT2; 544

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APA (6th Edition):

Gomez Lara, I. (2005). Estudio AB initio de mecanismos de reacción en sistemas moleculares fotosensibles. (Thesis). Universitat Rovira i Virgili. Retrieved from http://hdl.handle.net/10803/9075

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):

Gomez Lara, Isabel. “Estudio AB initio de mecanismos de reacción en sistemas moleculares fotosensibles.” 2005. Thesis, Universitat Rovira i Virgili. Accessed November 12, 2019. http://hdl.handle.net/10803/9075.

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

MLA Handbook (7th Edition):

Gomez Lara, Isabel. “Estudio AB initio de mecanismos de reacción en sistemas moleculares fotosensibles.” 2005. Web. 12 Nov 2019.

Vancouver:

Gomez Lara I. Estudio AB initio de mecanismos de reacción en sistemas moleculares fotosensibles. [Internet] [Thesis]. Universitat Rovira i Virgili; 2005. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10803/9075.

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

Council of Science Editors:

Gomez Lara I. Estudio AB initio de mecanismos de reacción en sistemas moleculares fotosensibles. [Thesis]. Universitat Rovira i Virgili; 2005. Available from: http://hdl.handle.net/10803/9075

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


Universitat Rovira i Virgili

17. Queralt Rosinach, Núria. Estudi de l'acoblament magnètic en complexos heterometàl·lics amb lligands pont oxamido, oxamato, tiooxalato i anàlegs.

Degree: Departament de Química Física i Inorgànica, 2010, Universitat Rovira i Virgili

 This theoretical work examines the magnetic coupling in bi- and trinuclear heterometallic transition metal complexes with bridging ligands such as oxamido, oxamato, ditiooxalato and analogues.… (more)

Subjects/Keywords: CASSCF; CASPT2; DDCI; correlació dinàmica; densitat de spin; acoblament magnètic; metalls de transició; Mn(II)Cu(II); trinuclear; binuclear; heterometàl·lics; Química Quàntica; Magnetisme molecular; 544

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APA (6th Edition):

Queralt Rosinach, N. (2010). Estudi de l'acoblament magnètic en complexos heterometàl·lics amb lligands pont oxamido, oxamato, tiooxalato i anàlegs. (Thesis). Universitat Rovira i Virgili. Retrieved from http://hdl.handle.net/10803/9106

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):

Queralt Rosinach, Núria. “Estudi de l'acoblament magnètic en complexos heterometàl·lics amb lligands pont oxamido, oxamato, tiooxalato i anàlegs.” 2010. Thesis, Universitat Rovira i Virgili. Accessed November 12, 2019. http://hdl.handle.net/10803/9106.

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

MLA Handbook (7th Edition):

Queralt Rosinach, Núria. “Estudi de l'acoblament magnètic en complexos heterometàl·lics amb lligands pont oxamido, oxamato, tiooxalato i anàlegs.” 2010. Web. 12 Nov 2019.

Vancouver:

Queralt Rosinach N. Estudi de l'acoblament magnètic en complexos heterometàl·lics amb lligands pont oxamido, oxamato, tiooxalato i anàlegs. [Internet] [Thesis]. Universitat Rovira i Virgili; 2010. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10803/9106.

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

Council of Science Editors:

Queralt Rosinach N. Estudi de l'acoblament magnètic en complexos heterometàl·lics amb lligands pont oxamido, oxamato, tiooxalato i anàlegs. [Thesis]. Universitat Rovira i Virgili; 2010. Available from: http://hdl.handle.net/10803/9106

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

18. Βάρρας, Παναγιώτης. Υπολογιστική κβαντική φωτοχημεία: μηχανιστική μελέτη φωτοδιάσπασης αλλυλοσιλανίων και φωτομετάθεσης βενζυλοσιλανίου με CASSCF/CASPT2.

Degree: 2010, University of Ioannina; Πανεπιστήμιο Ιωαννίνων

 In the present thesis, an effort has been undertaken in order to understand the photochemical reactivity of molecules under the influence of uv light. The… (more)

Subjects/Keywords: Φωτοχημεία , Υπολογιστική κβαντική; Φωτοδιάσπαση αλλυλοσιλανίων; Φωτομετάθεση Βενζυλοσιλανίου; Κωνικές Τομές Επιφανειών Δυναμικής Ενέργειας; Ενεργός χώρος αυτοσυνεπούς πεδίου (CASSCF), CASPT2; Ενέργεια διάσπασης δεσμού - Σχέση Evans-Polanyi; Αντίστροφο επαγωγικό φαινόμενο; Διεγερμένη Βένζυλο ρίζα; Photochemistry , Computational Quantum; Photodissociation of substituted allylsilanes; Photorearrangement of benzyl silane; Conical Intersections of Potential Energy Surfaces; Ab-initio CASSCF method, CASPT2; Heat of reaction in T1 - Bond dissociation energy- Evans-Polanyi relationship in the first excited triplet state; Inverse inductive effect; Excited Benzyl radical

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

APA (6th Edition):

Βάρρας, . . (2010). Υπολογιστική κβαντική φωτοχημεία: μηχανιστική μελέτη φωτοδιάσπασης αλλυλοσιλανίων και φωτομετάθεσης βενζυλοσιλανίου με CASSCF/CASPT2. (Thesis). University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Retrieved from http://hdl.handle.net/10442/hedi/19873

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):

Βάρρας, Παναγιώτης. “Υπολογιστική κβαντική φωτοχημεία: μηχανιστική μελέτη φωτοδιάσπασης αλλυλοσιλανίων και φωτομετάθεσης βενζυλοσιλανίου με CASSCF/CASPT2.” 2010. Thesis, University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Accessed November 12, 2019. http://hdl.handle.net/10442/hedi/19873.

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

MLA Handbook (7th Edition):

Βάρρας, Παναγιώτης. “Υπολογιστική κβαντική φωτοχημεία: μηχανιστική μελέτη φωτοδιάσπασης αλλυλοσιλανίων και φωτομετάθεσης βενζυλοσιλανίου με CASSCF/CASPT2.” 2010. Web. 12 Nov 2019.

Vancouver:

Βάρρας . Υπολογιστική κβαντική φωτοχημεία: μηχανιστική μελέτη φωτοδιάσπασης αλλυλοσιλανίων και φωτομετάθεσης βενζυλοσιλανίου με CASSCF/CASPT2. [Internet] [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2010. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/10442/hedi/19873.

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

Council of Science Editors:

Βάρρας . Υπολογιστική κβαντική φωτοχημεία: μηχανιστική μελέτη φωτοδιάσπασης αλλυλοσιλανίων και φωτομετάθεσης βενζυλοσιλανίου με CASSCF/CASPT2. [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2010. Available from: http://hdl.handle.net/10442/hedi/19873

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


Freie Universität Berlin

19. Proppe, Boris. Modelling the dual fluorescence of 1-phenylpyrrole due to torsion and electron transfer in polar solution.

Degree: 2001, Freie Universität Berlin

 The results of quantum chemical, quantum mechanical and classical molecular dynamics simulations of 1-phenylpyrrole are presented and compared to experimental data from the literature. In… (more)

Subjects/Keywords: electron transfer; dual fluorescence; solution; CASPT2; molecular dynamics; 500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften

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APA (6th Edition):

Proppe, B. (2001). Modelling the dual fluorescence of 1-phenylpyrrole due to torsion and electron transfer in polar solution. (Thesis). Freie Universität Berlin. Retrieved from http://dx.doi.org/10.17169/refubium-12912

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):

Proppe, Boris. “Modelling the dual fluorescence of 1-phenylpyrrole due to torsion and electron transfer in polar solution.” 2001. Thesis, Freie Universität Berlin. Accessed November 12, 2019. http://dx.doi.org/10.17169/refubium-12912.

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

MLA Handbook (7th Edition):

Proppe, Boris. “Modelling the dual fluorescence of 1-phenylpyrrole due to torsion and electron transfer in polar solution.” 2001. Web. 12 Nov 2019.

Vancouver:

Proppe B. Modelling the dual fluorescence of 1-phenylpyrrole due to torsion and electron transfer in polar solution. [Internet] [Thesis]. Freie Universität Berlin; 2001. [cited 2019 Nov 12]. Available from: http://dx.doi.org/10.17169/refubium-12912.

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

Council of Science Editors:

Proppe B. Modelling the dual fluorescence of 1-phenylpyrrole due to torsion and electron transfer in polar solution. [Thesis]. Freie Universität Berlin; 2001. Available from: http://dx.doi.org/10.17169/refubium-12912

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


Georgia Tech

20. Sears, John Steven. Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis.

Degree: PhD, Chemistry and Biochemistry, 2007, Georgia Tech

 From a theoretical standpoint, the accurate description of potential energy surfaces for bond breaking and the equilibrium structures of metal-ligand catalysts are distinctly similar problems.… (more)

Subjects/Keywords: CASPT3; CASPT2; Multi-reference; DFT; CASSCF; Transition-metal; Bond-breaking; Theory; Electronic structure; Ligands; Transition metal complexes; Mathematical models; Chemistry, Physical and theoretical

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APA (6th Edition):

Sears, J. S. (2007). Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/19807

Chicago Manual of Style (16th Edition):

Sears, John Steven. “Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis.” 2007. Doctoral Dissertation, Georgia Tech. Accessed November 12, 2019. http://hdl.handle.net/1853/19807.

MLA Handbook (7th Edition):

Sears, John Steven. “Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis.” 2007. Web. 12 Nov 2019.

Vancouver:

Sears JS. Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis. [Internet] [Doctoral dissertation]. Georgia Tech; 2007. [cited 2019 Nov 12]. Available from: http://hdl.handle.net/1853/19807.

Council of Science Editors:

Sears JS. Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis. [Doctoral Dissertation]. Georgia Tech; 2007. Available from: http://hdl.handle.net/1853/19807


University of Alberta

21. Momeni Taheri, Mohammad Reza. Computational Investigations on Excited State Properties of Cyanine Dyes and Carbene-bound Main Group Elements.

Degree: PhD, Department of Chemistry, 2015, University of Alberta

 The first section of this thesis is concerned with the computational study of excited state properties of boron-dipyrromethene (BODIPY) organic dyes using ab initio and… (more)

Subjects/Keywords: Excited State Properties; Bonding Properties; Density Functional Theory; Time Dependent Density Functional Theory; Natural Bond Orbital; Cyanine Dyes; Carbene; Inorganic Complexes; Boron Nitride Compounds; Boron dipyrromethene; BODIPY; CASSCF; CASPT2; Coupled Cluster Methods; Benchmark Study; Photodynamic Therapy; Nanochemistry; Germanium Nanocrystals; Atoms in Molecules; Electronic Structure Methods; Borane and Silane Compounds; Vertical Excitation Energies; Adiabatic Excitation Energies; Complexation Energies; Bond Dissociation Energies; N-heterocyclic Carbene; N-heterocyclic Olefine; Aminoalkyl Carbenes; Energy Decomposition Analysis; Theoretical Chemistry; Computational Chemistry

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APA (6th Edition):

Momeni Taheri, M. R. (2015). Computational Investigations on Excited State Properties of Cyanine Dyes and Carbene-bound Main Group Elements. (Doctoral Dissertation). University of Alberta. Retrieved from https://era.library.ualberta.ca/files/csj139212h

Chicago Manual of Style (16th Edition):

Momeni Taheri, Mohammad Reza. “Computational Investigations on Excited State Properties of Cyanine Dyes and Carbene-bound Main Group Elements.” 2015. Doctoral Dissertation, University of Alberta. Accessed November 12, 2019. https://era.library.ualberta.ca/files/csj139212h.

MLA Handbook (7th Edition):

Momeni Taheri, Mohammad Reza. “Computational Investigations on Excited State Properties of Cyanine Dyes and Carbene-bound Main Group Elements.” 2015. Web. 12 Nov 2019.

Vancouver:

Momeni Taheri MR. Computational Investigations on Excited State Properties of Cyanine Dyes and Carbene-bound Main Group Elements. [Internet] [Doctoral dissertation]. University of Alberta; 2015. [cited 2019 Nov 12]. Available from: https://era.library.ualberta.ca/files/csj139212h.

Council of Science Editors:

Momeni Taheri MR. Computational Investigations on Excited State Properties of Cyanine Dyes and Carbene-bound Main Group Elements. [Doctoral Dissertation]. University of Alberta; 2015. Available from: https://era.library.ualberta.ca/files/csj139212h

.