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You searched for subject:(semiempirical). Showing records 1 – 26 of 26 total matches.

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University of Manchester

1. Needham, Perri. Enhancing the capabilities of computational chemistry using GPU technology.

Degree: PhD, 2013, University of Manchester

 Three key enhancements were made to a semiempirical molecular orbital program to develop a fast, accurate method of calculating chemical properties of large (> 1000… (more)

Subjects/Keywords: 542; gpu acceleration; divide-and-conquer; semiempirical

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APA (6th Edition):

Needham, P. (2013). Enhancing the capabilities of computational chemistry using GPU technology. (Doctoral Dissertation). University of Manchester. Retrieved from https://www.research.manchester.ac.uk/portal/en/theses/enhancing-the-capabilities-of-computational-chemistry-using-gpu-technology(0988c19e-cc1a-443f-b82f-0c5fe0422d0b).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.606916

Chicago Manual of Style (16th Edition):

Needham, Perri. “Enhancing the capabilities of computational chemistry using GPU technology.” 2013. Doctoral Dissertation, University of Manchester. Accessed August 03, 2020. https://www.research.manchester.ac.uk/portal/en/theses/enhancing-the-capabilities-of-computational-chemistry-using-gpu-technology(0988c19e-cc1a-443f-b82f-0c5fe0422d0b).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.606916.

MLA Handbook (7th Edition):

Needham, Perri. “Enhancing the capabilities of computational chemistry using GPU technology.” 2013. Web. 03 Aug 2020.

Vancouver:

Needham P. Enhancing the capabilities of computational chemistry using GPU technology. [Internet] [Doctoral dissertation]. University of Manchester; 2013. [cited 2020 Aug 03]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/enhancing-the-capabilities-of-computational-chemistry-using-gpu-technology(0988c19e-cc1a-443f-b82f-0c5fe0422d0b).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.606916.

Council of Science Editors:

Needham P. Enhancing the capabilities of computational chemistry using GPU technology. [Doctoral Dissertation]. University of Manchester; 2013. Available from: https://www.research.manchester.ac.uk/portal/en/theses/enhancing-the-capabilities-of-computational-chemistry-using-gpu-technology(0988c19e-cc1a-443f-b82f-0c5fe0422d0b).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.606916


University of Minnesota

2. Huang, Ming. Assessment and Improvement of Computational Models to Study Biological Catalysis.

Degree: PhD, Scientific Computation, 2014, University of Minnesota

 A detailed understanding of the molecular mechanisms whereby molecules of RNA can catalyze important reactions such as phosphoryl transfer is fundamental to biology, and of… (more)

Subjects/Keywords: Biological catalysis; Molecular dynamics simulation; RNA; Scientific Computation; Semiempirical quantum mechanical methods; Software development

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APA (6th Edition):

Huang, M. (2014). Assessment and Improvement of Computational Models to Study Biological Catalysis. (Doctoral Dissertation). University of Minnesota. Retrieved from http://hdl.handle.net/11299/182819

Chicago Manual of Style (16th Edition):

Huang, Ming. “Assessment and Improvement of Computational Models to Study Biological Catalysis.” 2014. Doctoral Dissertation, University of Minnesota. Accessed August 03, 2020. http://hdl.handle.net/11299/182819.

MLA Handbook (7th Edition):

Huang, Ming. “Assessment and Improvement of Computational Models to Study Biological Catalysis.” 2014. Web. 03 Aug 2020.

Vancouver:

Huang M. Assessment and Improvement of Computational Models to Study Biological Catalysis. [Internet] [Doctoral dissertation]. University of Minnesota; 2014. [cited 2020 Aug 03]. Available from: http://hdl.handle.net/11299/182819.

Council of Science Editors:

Huang M. Assessment and Improvement of Computational Models to Study Biological Catalysis. [Doctoral Dissertation]. University of Minnesota; 2014. Available from: http://hdl.handle.net/11299/182819


Universidade Federal de Sergipe

3. Maria Jose Xavier. Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica.

Degree: 2009, Universidade Federal de Sergipe

One of the major environmental problems under discussion is related to the fact that natural and synthetic hormones have been frequently found in effluent from… (more)

Subjects/Keywords: cyclodextrins; steroids; perturbadores endócrinos; ciclodextrinas; calculation of RMS; endocrine disruptors; QUIMICA; esteróides; Semiempirical methods; cálculos de RMS; Métodos semiempírico

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APA (6th Edition):

Xavier, M. J. (2009). Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica. (Thesis). Universidade Federal de Sergipe. Retrieved from http://www.ufs.br/bicen//tde_busca/arquivo.php?codArquivo=231

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):

Xavier, Maria Jose. “Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica.” 2009. Thesis, Universidade Federal de Sergipe. Accessed August 03, 2020. http://www.ufs.br/bicen//tde_busca/arquivo.php?codArquivo=231.

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

MLA Handbook (7th Edition):

Xavier, Maria Jose. “Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica.” 2009. Web. 03 Aug 2020.

Vancouver:

Xavier MJ. Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica. [Internet] [Thesis]. Universidade Federal de Sergipe; 2009. [cited 2020 Aug 03]. Available from: http://www.ufs.br/bicen//tde_busca/arquivo.php?codArquivo=231.

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

Council of Science Editors:

Xavier MJ. Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica. [Thesis]. Universidade Federal de Sergipe; 2009. Available from: http://www.ufs.br/bicen//tde_busca/arquivo.php?codArquivo=231

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


Universidade Federal de Sergipe

4. Maria Jose Xavier. Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica.

Degree: 2009, Universidade Federal de Sergipe

One of the major environmental problems under discussion is related to the fact that natural and synthetic hormones have been frequently found in effluent from… (more)

Subjects/Keywords: Métodos semiempírico; ciclodextrinas; perturbadores endócrinos; esteróides; cálculos de RMS; QUIMICA; Semiempirical methods; cyclodextrins; endocrine disruptors; steroids; calculation of RMS

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APA (6th Edition):

Xavier, M. J. (2009). Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica. (Thesis). Universidade Federal de Sergipe. Retrieved from http://bdtd.ufs.br/tde_busca/arquivo.php?codArquivo=231

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):

Xavier, Maria Jose. “Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica.” 2009. Thesis, Universidade Federal de Sergipe. Accessed August 03, 2020. http://bdtd.ufs.br/tde_busca/arquivo.php?codArquivo=231.

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

MLA Handbook (7th Edition):

Xavier, Maria Jose. “Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica.” 2009. Web. 03 Aug 2020.

Vancouver:

Xavier MJ. Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica. [Internet] [Thesis]. Universidade Federal de Sergipe; 2009. [cited 2020 Aug 03]. Available from: http://bdtd.ufs.br/tde_busca/arquivo.php?codArquivo=231.

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

Council of Science Editors:

Xavier MJ. Estudo sistemático com complexos de inclusão a base de ciclodextrinas no controle de interferentes químico-ambientais : uma metodologia teórica. [Thesis]. Universidade Federal de Sergipe; 2009. Available from: http://bdtd.ufs.br/tde_busca/arquivo.php?codArquivo=231

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

5. Needham, Perri Jane. Enhancing the Capabilities of Computational Chemistry using GPU Technology.

Degree: 2013, University of Manchester

 The research documented in this thesis, Enhancing the Capabilities of Computational Chemistry using GPU Technology, has been carried out by Perri Needham at the University… (more)

Subjects/Keywords: gpu acceleration; divide-and-conquer; semiempirical

…of Philosophy). Three key enhancements were made to a semiempirical molecular orbital… …effort to improve the speed; the implementation of a newly developed semiempirical model, the… …a semiempirical molecular orbital program that calculates the energy of a closed-shell… …chemistry techniques is the time it can take to produce an accurate result. Semiempirical methods… …reduction in accuracy. Even when using a less fundamental method such as semiempirical molecular… 

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APA (6th Edition):

Needham, P. J. (2013). Enhancing the Capabilities of Computational Chemistry using GPU Technology. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:211646

Chicago Manual of Style (16th Edition):

Needham, Perri Jane. “Enhancing the Capabilities of Computational Chemistry using GPU Technology.” 2013. Doctoral Dissertation, University of Manchester. Accessed August 03, 2020. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:211646.

MLA Handbook (7th Edition):

Needham, Perri Jane. “Enhancing the Capabilities of Computational Chemistry using GPU Technology.” 2013. Web. 03 Aug 2020.

Vancouver:

Needham PJ. Enhancing the Capabilities of Computational Chemistry using GPU Technology. [Internet] [Doctoral dissertation]. University of Manchester; 2013. [cited 2020 Aug 03]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:211646.

Council of Science Editors:

Needham PJ. Enhancing the Capabilities of Computational Chemistry using GPU Technology. [Doctoral Dissertation]. University of Manchester; 2013. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:211646

6. Gökcan, Hatice. Modélisation moléculaire de la réactivité de GABA-AT : de petits modèles représentatifs à la protéine complète, de la mécanique moléculaire à la chimie quantique, du statique au dynamique : Molecular modelling of GABA-AT reactivity : from small representative models to the full protein, from molecular mechanics to quantum chemistry, from static to dynamics.

Degree: Docteur es, Chimie, 2016, Université de Lorraine; Istanbul teknik üniversitesi

La compréhension des enzymes et de leurs mécanismes catalytiques est d'une grande importance dans le développement de médicaments plus efficaces Pour mieux appréhender ces phénomènes,… (more)

Subjects/Keywords: Mécanique quantique; Dynamique moléculaire; Méthodes semi-Empirique; Croissance linéaire; Enzyme réactivité; GABA-AT; Quantum mechanics; Molecular Dynamics; Semiempirical methods; Linear scaling methods; Enzyme reactivity; GABA-AT; 572.744

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APA (6th Edition):

Gökcan, H. (2016). Modélisation moléculaire de la réactivité de GABA-AT : de petits modèles représentatifs à la protéine complète, de la mécanique moléculaire à la chimie quantique, du statique au dynamique : Molecular modelling of GABA-AT reactivity : from small representative models to the full protein, from molecular mechanics to quantum chemistry, from static to dynamics. (Doctoral Dissertation). Université de Lorraine; Istanbul teknik üniversitesi. Retrieved from http://www.theses.fr/2016LORR0130

Chicago Manual of Style (16th Edition):

Gökcan, Hatice. “Modélisation moléculaire de la réactivité de GABA-AT : de petits modèles représentatifs à la protéine complète, de la mécanique moléculaire à la chimie quantique, du statique au dynamique : Molecular modelling of GABA-AT reactivity : from small representative models to the full protein, from molecular mechanics to quantum chemistry, from static to dynamics.” 2016. Doctoral Dissertation, Université de Lorraine; Istanbul teknik üniversitesi. Accessed August 03, 2020. http://www.theses.fr/2016LORR0130.

MLA Handbook (7th Edition):

Gökcan, Hatice. “Modélisation moléculaire de la réactivité de GABA-AT : de petits modèles représentatifs à la protéine complète, de la mécanique moléculaire à la chimie quantique, du statique au dynamique : Molecular modelling of GABA-AT reactivity : from small representative models to the full protein, from molecular mechanics to quantum chemistry, from static to dynamics.” 2016. Web. 03 Aug 2020.

Vancouver:

Gökcan H. Modélisation moléculaire de la réactivité de GABA-AT : de petits modèles représentatifs à la protéine complète, de la mécanique moléculaire à la chimie quantique, du statique au dynamique : Molecular modelling of GABA-AT reactivity : from small representative models to the full protein, from molecular mechanics to quantum chemistry, from static to dynamics. [Internet] [Doctoral dissertation]. Université de Lorraine; Istanbul teknik üniversitesi; 2016. [cited 2020 Aug 03]. Available from: http://www.theses.fr/2016LORR0130.

Council of Science Editors:

Gökcan H. Modélisation moléculaire de la réactivité de GABA-AT : de petits modèles représentatifs à la protéine complète, de la mécanique moléculaire à la chimie quantique, du statique au dynamique : Molecular modelling of GABA-AT reactivity : from small representative models to the full protein, from molecular mechanics to quantum chemistry, from static to dynamics. [Doctoral Dissertation]. Université de Lorraine; Istanbul teknik üniversitesi; 2016. Available from: http://www.theses.fr/2016LORR0130

7. Amann, Kurt André Pereira. Metodologia semiempírica unificada para a estimativa da capacidade de carga de estacas.

Degree: PhD, Engenharia Geotécnica, 2010, University of São Paulo

A pesquisa parte do fato de que os métodos semiempíricos de estimativa da capacidade de carga de estacas não devem ser empregados indiscriminadamente em qualquer… (more)

Subjects/Keywords: Bearing capacity; Capacidade de carga; Carga de ruptura; Critérios de ruptura; Failure criteria; Failure load; Fundações por estacas; Load transfer; Métodos semiempíricos; Pile foundation; Semiempirical methods; Transferência de carga

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APA (6th Edition):

Amann, K. A. P. (2010). Metodologia semiempírica unificada para a estimativa da capacidade de carga de estacas. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/3/3145/tde-21102010-094919/ ;

Chicago Manual of Style (16th Edition):

Amann, Kurt André Pereira. “Metodologia semiempírica unificada para a estimativa da capacidade de carga de estacas.” 2010. Doctoral Dissertation, University of São Paulo. Accessed August 03, 2020. http://www.teses.usp.br/teses/disponiveis/3/3145/tde-21102010-094919/ ;.

MLA Handbook (7th Edition):

Amann, Kurt André Pereira. “Metodologia semiempírica unificada para a estimativa da capacidade de carga de estacas.” 2010. Web. 03 Aug 2020.

Vancouver:

Amann KAP. Metodologia semiempírica unificada para a estimativa da capacidade de carga de estacas. [Internet] [Doctoral dissertation]. University of São Paulo; 2010. [cited 2020 Aug 03]. Available from: http://www.teses.usp.br/teses/disponiveis/3/3145/tde-21102010-094919/ ;.

Council of Science Editors:

Amann KAP. Metodologia semiempírica unificada para a estimativa da capacidade de carga de estacas. [Doctoral Dissertation]. University of São Paulo; 2010. Available from: http://www.teses.usp.br/teses/disponiveis/3/3145/tde-21102010-094919/ ;

8. Pinto, Melissa Fabíola Siqueira. Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas.

Degree: PhD, Físico-Química, 2007, University of São Paulo

Nesta tese foi analisada a evolução das propriedades eletrônicas e estruturais de oligômeros do fluoreno e de dois derivados, relacionada com a inserção gradativa de… (more)

Subjects/Keywords: Ab initio; Ab initio; DFT; DFT; HF; HF; métodos semi-empíricos; novel material; novos materiais; oligofluorene; oligofluorenos; quantum chemistry; química quântica; semiempirical methods

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APA (6th Edition):

Pinto, M. F. S. (2007). Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14042008-104809/ ;

Chicago Manual of Style (16th Edition):

Pinto, Melissa Fabíola Siqueira. “Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas.” 2007. Doctoral Dissertation, University of São Paulo. Accessed August 03, 2020. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14042008-104809/ ;.

MLA Handbook (7th Edition):

Pinto, Melissa Fabíola Siqueira. “Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas.” 2007. Web. 03 Aug 2020.

Vancouver:

Pinto MFS. Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas. [Internet] [Doctoral dissertation]. University of São Paulo; 2007. [cited 2020 Aug 03]. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14042008-104809/ ;.

Council of Science Editors:

Pinto MFS. Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas. [Doctoral Dissertation]. University of São Paulo; 2007. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14042008-104809/ ;


Virginia Tech

9. Weiss, Paula. Ab initio and Direct Quasiclassical Trajectory Study of the F + CH₄ → HF + CH₃ and F + C₂H₆ → HF + C₂H₅ Reactions.

Degree: MS, Chemistry, 2007, Virginia Tech

 The reparametization of semiempirical Hamiltonians is an emerging method used in direct dynamics studies. The use of semiempirical Hamiltonians in direct dynamics studies diminishes the… (more)

Subjects/Keywords: potential energy surface; direct dynamics; specific reaction parameter semiempirical Hamilton; quasiclassical trajectory study

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APA (6th Edition):

Weiss, P. (2007). Ab initio and Direct Quasiclassical Trajectory Study of the F + CH₄ → HF + CH₃ and F + C₂H₆ → HF + C₂H₅ Reactions. (Masters Thesis). Virginia Tech. Retrieved from http://hdl.handle.net/10919/35340

Chicago Manual of Style (16th Edition):

Weiss, Paula. “Ab initio and Direct Quasiclassical Trajectory Study of the F + CH₄ → HF + CH₃ and F + C₂H₆ → HF + C₂H₅ Reactions.” 2007. Masters Thesis, Virginia Tech. Accessed August 03, 2020. http://hdl.handle.net/10919/35340.

MLA Handbook (7th Edition):

Weiss, Paula. “Ab initio and Direct Quasiclassical Trajectory Study of the F + CH₄ → HF + CH₃ and F + C₂H₆ → HF + C₂H₅ Reactions.” 2007. Web. 03 Aug 2020.

Vancouver:

Weiss P. Ab initio and Direct Quasiclassical Trajectory Study of the F + CH₄ → HF + CH₃ and F + C₂H₆ → HF + C₂H₅ Reactions. [Internet] [Masters thesis]. Virginia Tech; 2007. [cited 2020 Aug 03]. Available from: http://hdl.handle.net/10919/35340.

Council of Science Editors:

Weiss P. Ab initio and Direct Quasiclassical Trajectory Study of the F + CH₄ → HF + CH₃ and F + C₂H₆ → HF + C₂H₅ Reactions. [Masters Thesis]. Virginia Tech; 2007. Available from: http://hdl.handle.net/10919/35340

10. Ferreira, Daví Alexsandro Cardoso. Análise químico-computacional de sistemas catalíticos a base de paládio contendo ligantes do tipo Brookhart-Guan modificados.

Degree: 2008, Universidade Federal de Alagoas

We were accomplished modeling employing chemical-computational tools in order to foreknow the influence of a chiral environment on the active center of catalytic diimina Brookhart-Guan… (more)

Subjects/Keywords: Cálculos DFT; Método semi-empírico; Polimerização de olefinas; Ligantes do tipo ciclofeno; Estados de Transição; Chain Walking; DFT calculations; Semiempirical methods; Polymerization of olefins; Cyclophane type liganos; Transition states; Chain Walking; CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA

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APA (6th Edition):

Ferreira, D. A. C. (2008). Análise químico-computacional de sistemas catalíticos a base de paládio contendo ligantes do tipo Brookhart-Guan modificados. (Masters Thesis). Universidade Federal de Alagoas. Retrieved from http://www.repositorio.ufal.br/handle/riufal/1070

Chicago Manual of Style (16th Edition):

Ferreira, Daví Alexsandro Cardoso. “Análise químico-computacional de sistemas catalíticos a base de paládio contendo ligantes do tipo Brookhart-Guan modificados.” 2008. Masters Thesis, Universidade Federal de Alagoas. Accessed August 03, 2020. http://www.repositorio.ufal.br/handle/riufal/1070.

MLA Handbook (7th Edition):

Ferreira, Daví Alexsandro Cardoso. “Análise químico-computacional de sistemas catalíticos a base de paládio contendo ligantes do tipo Brookhart-Guan modificados.” 2008. Web. 03 Aug 2020.

Vancouver:

Ferreira DAC. Análise químico-computacional de sistemas catalíticos a base de paládio contendo ligantes do tipo Brookhart-Guan modificados. [Internet] [Masters thesis]. Universidade Federal de Alagoas; 2008. [cited 2020 Aug 03]. Available from: http://www.repositorio.ufal.br/handle/riufal/1070.

Council of Science Editors:

Ferreira DAC. Análise químico-computacional de sistemas catalíticos a base de paládio contendo ligantes do tipo Brookhart-Guan modificados. [Masters Thesis]. Universidade Federal de Alagoas; 2008. Available from: http://www.repositorio.ufal.br/handle/riufal/1070

11. Amaral, Marcos Serrou do. Estudo teórico dos espectros de absorção e fluorescência do triptofano e análogos.

Degree: PhD, Física, 2001, University of São Paulo

ealizaram-se cálculos ab initio e semi-empíricos em 5-hidrotriptofano (5-OH-trp), 7-aza-triptofano (7-aza-trp) e triptofano (trp), determinando as superfícies de energia potencial (SEP) do estado fundamental (EF)… (more)

Subjects/Keywords: Ab initio; Ab initio; Absorção ótica; Fluorescence; Fluorescência; Hybrid method QM / MM; Método híbrido QM/MM; Optical absorption; Semiempirical; Semiempírico

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APA (6th Edition):

Amaral, M. S. d. (2001). Estudo teórico dos espectros de absorção e fluorescência do triptofano e análogos. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/43/43134/tde-09122013-105102/ ;

Chicago Manual of Style (16th Edition):

Amaral, Marcos Serrou do. “Estudo teórico dos espectros de absorção e fluorescência do triptofano e análogos.” 2001. Doctoral Dissertation, University of São Paulo. Accessed August 03, 2020. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-09122013-105102/ ;.

MLA Handbook (7th Edition):

Amaral, Marcos Serrou do. “Estudo teórico dos espectros de absorção e fluorescência do triptofano e análogos.” 2001. Web. 03 Aug 2020.

Vancouver:

Amaral MSd. Estudo teórico dos espectros de absorção e fluorescência do triptofano e análogos. [Internet] [Doctoral dissertation]. University of São Paulo; 2001. [cited 2020 Aug 03]. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-09122013-105102/ ;.

Council of Science Editors:

Amaral MSd. Estudo teórico dos espectros de absorção e fluorescência do triptofano e análogos. [Doctoral Dissertation]. University of São Paulo; 2001. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-09122013-105102/ ;

12. Jander Silva Euqueres. Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico.

Degree: 2009, Federal University of Uberlândia

Neste trabalho, propriedades moleculares e termodinâmicas da molécula da rutina na fase gasosa e em meio aquoso, com a inserção de moléculas discretas de água… (more)

Subjects/Keywords: Rutina; Cálculos mecânico-quânticos; Métodos semiempíricos; Estimativa do pKa e de propriedades termodinâmicas; Modelos de solvatação; COSMO; QUIMICA; Rutin; Quantum-mechanical calculations; Semiempirical methods; Estimation of pKa and thermodynamic properties; Models of solvation

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APA (6th Edition):

Euqueres, J. S. (2009). Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico. (Thesis). Federal University of Uberlândia. Retrieved from http://www.bdtd.ufu.br//tde_busca/arquivo.php?codArquivo=2859

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):

Euqueres, Jander Silva. “Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico.” 2009. Thesis, Federal University of Uberlândia. Accessed August 03, 2020. http://www.bdtd.ufu.br//tde_busca/arquivo.php?codArquivo=2859.

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

MLA Handbook (7th Edition):

Euqueres, Jander Silva. “Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico.” 2009. Web. 03 Aug 2020.

Vancouver:

Euqueres JS. Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico. [Internet] [Thesis]. Federal University of Uberlândia; 2009. [cited 2020 Aug 03]. Available from: http://www.bdtd.ufu.br//tde_busca/arquivo.php?codArquivo=2859.

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

Council of Science Editors:

Euqueres JS. Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico. [Thesis]. Federal University of Uberlândia; 2009. Available from: http://www.bdtd.ufu.br//tde_busca/arquivo.php?codArquivo=2859

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


Université de Lorraine

13. Marion, Antoine. Dynamiques moléculaires utilisant un champ de force quantique semiempirique : développement et applications à des systèmes d'intérêt biologique : Molecular dynamics using a semiempirical quantum force field : development and applications to systems of biological interest.

Degree: Docteur es, Chimie, 2014, Université de Lorraine

Ce travail est destiné au développement de méthodes approchées de chimie quantique capables de traiter des systèmes biologiques de grande taille. En particulier, nous réalisons… (more)

Subjects/Keywords: Dynamique moléculaire Born-Oppenheimer; Méthodes quantiques semiempiriques; Simulations en phase condensée; Spectroscopie infrarouge; Transfert de proton; Agrégats d'eau; Born-Oppenheimer molecular dynamics; Quantum semiempirical methods; Condensed phase simulations; Infrared spectroscopy; Proton transfer; Water clusters; 541.28

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APA (6th Edition):

Marion, A. (2014). Dynamiques moléculaires utilisant un champ de force quantique semiempirique : développement et applications à des systèmes d'intérêt biologique : Molecular dynamics using a semiempirical quantum force field : development and applications to systems of biological interest. (Doctoral Dissertation). Université de Lorraine. Retrieved from http://www.theses.fr/2014LORR0169

Chicago Manual of Style (16th Edition):

Marion, Antoine. “Dynamiques moléculaires utilisant un champ de force quantique semiempirique : développement et applications à des systèmes d'intérêt biologique : Molecular dynamics using a semiempirical quantum force field : development and applications to systems of biological interest.” 2014. Doctoral Dissertation, Université de Lorraine. Accessed August 03, 2020. http://www.theses.fr/2014LORR0169.

MLA Handbook (7th Edition):

Marion, Antoine. “Dynamiques moléculaires utilisant un champ de force quantique semiempirique : développement et applications à des systèmes d'intérêt biologique : Molecular dynamics using a semiempirical quantum force field : development and applications to systems of biological interest.” 2014. Web. 03 Aug 2020.

Vancouver:

Marion A. Dynamiques moléculaires utilisant un champ de force quantique semiempirique : développement et applications à des systèmes d'intérêt biologique : Molecular dynamics using a semiempirical quantum force field : development and applications to systems of biological interest. [Internet] [Doctoral dissertation]. Université de Lorraine; 2014. [cited 2020 Aug 03]. Available from: http://www.theses.fr/2014LORR0169.

Council of Science Editors:

Marion A. Dynamiques moléculaires utilisant un champ de force quantique semiempirique : développement et applications à des systèmes d'intérêt biologique : Molecular dynamics using a semiempirical quantum force field : development and applications to systems of biological interest. [Doctoral Dissertation]. Université de Lorraine; 2014. Available from: http://www.theses.fr/2014LORR0169


Freie Universität Berlin

14. Humeniuk, Alexander. Methoden zur Simulation lichtinduzierter Dynamik in großen molekularen Systemen.

Degree: 2018, Freie Universität Berlin

 Diese Arbeit befasst sich mit der Frage, wie sich die nicht-adiabatische Dynamik, die in molekularen Aggregaten durch Wechselwirkung mit Licht in Gang gebracht wird, aus… (more)

Subjects/Keywords: molecular aggregates; excitons; excimer formation; tight-binding density functional theory; DFTB; long-range correction; non-adiabatic dynamics; surface hopping; conical intersection; semiempirical; spurious charge transfer; 500 Natural sciences and mathematics::540 Chemistry and allied sciences::541 Physical and theoretical chemistry

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APA (6th Edition):

Humeniuk, A. (2018). Methoden zur Simulation lichtinduzierter Dynamik in großen molekularen Systemen. (Thesis). Freie Universität Berlin. Retrieved from http://dx.doi.org/10.17169/refubium-986

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):

Humeniuk, Alexander. “Methoden zur Simulation lichtinduzierter Dynamik in großen molekularen Systemen.” 2018. Thesis, Freie Universität Berlin. Accessed August 03, 2020. http://dx.doi.org/10.17169/refubium-986.

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

MLA Handbook (7th Edition):

Humeniuk, Alexander. “Methoden zur Simulation lichtinduzierter Dynamik in großen molekularen Systemen.” 2018. Web. 03 Aug 2020.

Vancouver:

Humeniuk A. Methoden zur Simulation lichtinduzierter Dynamik in großen molekularen Systemen. [Internet] [Thesis]. Freie Universität Berlin; 2018. [cited 2020 Aug 03]. Available from: http://dx.doi.org/10.17169/refubium-986.

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

Council of Science Editors:

Humeniuk A. Methoden zur Simulation lichtinduzierter Dynamik in großen molekularen Systemen. [Thesis]. Freie Universität Berlin; 2018. Available from: http://dx.doi.org/10.17169/refubium-986

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


University of Florida

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

Degree: PhD, Chemistry, 2009, University of Florida

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

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

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

APA (6th Edition):

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

Chicago Manual of Style (16th Edition):

Williams, Duane. “Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems.” 2009. Doctoral Dissertation, University of Florida. Accessed August 03, 2020. https://ufdc.ufl.edu/UFE0024844.

MLA Handbook (7th Edition):

Williams, Duane. “Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems.” 2009. Web. 03 Aug 2020.

Vancouver:

Williams D. Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems. [Internet] [Doctoral dissertation]. University of Florida; 2009. [cited 2020 Aug 03]. Available from: https://ufdc.ufl.edu/UFE0024844.

Council of Science Editors:

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


University of Florida

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

Degree: PhD, Chemistry, 2007, University of Florida

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

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

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APA (6th Edition):

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

Chicago Manual of Style (16th Edition):

Peters, Martin B. “The Application of Semiempirical Methods in Drug Design.” 2007. Doctoral Dissertation, University of Florida. Accessed August 03, 2020. https://ufdc.ufl.edu/UFE0021354.

MLA Handbook (7th Edition):

Peters, Martin B. “The Application of Semiempirical Methods in Drug Design.” 2007. Web. 03 Aug 2020.

Vancouver:

Peters MB. The Application of Semiempirical Methods in Drug Design. [Internet] [Doctoral dissertation]. University of Florida; 2007. [cited 2020 Aug 03]. Available from: https://ufdc.ufl.edu/UFE0021354.

Council of Science Editors:

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


University of Florida

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

Degree: PhD, Chemistry, 2009, University of Florida

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

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

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

APA (6th Edition):

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

Chicago Manual of Style (16th Edition):

Hayik, Seth. “Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening.” 2009. Doctoral Dissertation, University of Florida. Accessed August 03, 2020. https://ufdc.ufl.edu/UFE0024194.

MLA Handbook (7th Edition):

Hayik, Seth. “Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening.” 2009. Web. 03 Aug 2020.

Vancouver:

Hayik S. Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening. [Internet] [Doctoral dissertation]. University of Florida; 2009. [cited 2020 Aug 03]. Available from: https://ufdc.ufl.edu/UFE0024194.

Council of Science Editors:

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


University of Florida

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

Degree: PhD, Chemistry, 2008, University of Florida

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

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

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APA (6th Edition):

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

Chicago Manual of Style (16th Edition):

McClellan, Joshua J. “Adapted ab Initio Theory A Simplified Kohn-Sham Density Functional Theory.” 2008. Doctoral Dissertation, University of Florida. Accessed August 03, 2020. https://ufdc.ufl.edu/UFE0021731.

MLA Handbook (7th Edition):

McClellan, Joshua J. “Adapted ab Initio Theory A Simplified Kohn-Sham Density Functional Theory.” 2008. Web. 03 Aug 2020.

Vancouver:

McClellan JJ. Adapted ab Initio Theory A Simplified Kohn-Sham Density Functional Theory. [Internet] [Doctoral dissertation]. University of Florida; 2008. [cited 2020 Aug 03]. Available from: https://ufdc.ufl.edu/UFE0021731.

Council of Science Editors:

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

19. Schwittek, Christoph. dissertation.

Degree: 2000, Universität Dortmund

 Im Rahmen dieser Arbeit geht sowohl um quantenchemische Berechnungen an metallorganischen Modellsystemen als auch um theoretische Untersuchungen mit konkreter experimenteller Relevanz, die in Kooperation mit… (more)

Subjects/Keywords: density functional theory; Dichtefunktionaltheorie; Eisen; iron; Metallorganische Verbindungen; normal coordinate analysis; Normalkoordinatenanalyse; nucleophile addition; organometallic compounds; semiempirical methods; Semiempirische Verfahren; simulated annealing; tin; Zinn; 540

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APA (6th Edition):

Schwittek, C. (2000). dissertation. (Thesis). Universität Dortmund. Retrieved from http://hdl.handle.net/2003/5527

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):

Schwittek, Christoph. “dissertation.” 2000. Thesis, Universität Dortmund. Accessed August 03, 2020. http://hdl.handle.net/2003/5527.

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

MLA Handbook (7th Edition):

Schwittek, Christoph. “dissertation.” 2000. Web. 03 Aug 2020.

Vancouver:

Schwittek C. dissertation. [Internet] [Thesis]. Universität Dortmund; 2000. [cited 2020 Aug 03]. Available from: http://hdl.handle.net/2003/5527.

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

Council of Science Editors:

Schwittek C. dissertation. [Thesis]. Universität Dortmund; 2000. Available from: http://hdl.handle.net/2003/5527

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


Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ)

20. Γερομιχαλός, Γεώργιος. Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων.

Degree: 2003, Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ)

Subjects/Keywords: Σύμπλοκα χαλκού; Χημειοθεραπευτικά φάρμακα; Κυτταροτοξικότητα; Κβαντοχημικοί υπολογισμοί; Ab initio μέθοδοι; Ημιεμπειρικές μέθοδοι; Copper complexes; Chemotherapeutic drugs; Cytotoxicity; Quantum chemical calculations; Ab initio methods; Semiempirical methods

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APA (6th Edition):

Γερομιχαλός, . . (2003). Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων. (Thesis). Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ). Retrieved from http://hdl.handle.net/10442/hedi/15227

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):

Γερομιχαλός, Γεώργιος. “Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων.” 2003. Thesis, Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ). Accessed August 03, 2020. http://hdl.handle.net/10442/hedi/15227.

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

MLA Handbook (7th Edition):

Γερομιχαλός, Γεώργιος. “Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων.” 2003. Web. 03 Aug 2020.

Vancouver:

Γερομιχαλός . Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων. [Internet] [Thesis]. Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ); 2003. [cited 2020 Aug 03]. Available from: http://hdl.handle.net/10442/hedi/15227.

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

Council of Science Editors:

Γερομιχαλός . Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων. [Thesis]. Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ); 2003. Available from: http://hdl.handle.net/10442/hedi/15227

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

21. Jaiyong, Panichakorn. Computational modelling of ligand shape and interactions for medicines design.

Degree: 2016, University of Manchester

 Computational methods have been extensively developed at various levels of approximation in recent years to model biomolecular interactions and for rational drug design. This research… (more)

Subjects/Keywords: modelling; drug design; quantum chemical method; DFT; semiempirical QM method; QM/MM; Monte Carlo; virtual screening; docking; cyclodextrin; graphene

…consistent field SLIM shaped-based ligand matching with binding pocket 15 SQM semiempirical… …algorithm using the semiempirical PM6/AMBER force field scoring function was compiled for the… …modes over a conventional docking scheme. Finally, semiempirical QM methods which include… …semiempirical quantum mechanics (SQM) methods which compromise between computational… …semiempirical PM6/AMBER force field scoring function was compiled for the first time in the Gaussian… 

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

APA (6th Edition):

Jaiyong, P. (2016). Computational modelling of ligand shape and interactions for medicines design. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:301553

Chicago Manual of Style (16th Edition):

Jaiyong, Panichakorn. “Computational modelling of ligand shape and interactions for medicines design.” 2016. Doctoral Dissertation, University of Manchester. Accessed August 03, 2020. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:301553.

MLA Handbook (7th Edition):

Jaiyong, Panichakorn. “Computational modelling of ligand shape and interactions for medicines design.” 2016. Web. 03 Aug 2020.

Vancouver:

Jaiyong P. Computational modelling of ligand shape and interactions for medicines design. [Internet] [Doctoral dissertation]. University of Manchester; 2016. [cited 2020 Aug 03]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:301553.

Council of Science Editors:

Jaiyong P. Computational modelling of ligand shape and interactions for medicines design. [Doctoral Dissertation]. University of Manchester; 2016. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:301553

22. Jaiyong, Panichakorn. Computational modelling of ligand shape and interactions for medicines design.

Degree: PhD, 2016, University of Manchester

 Computational methods have been extensively developed at various levels of approximation in recent years to model biomolecular interactions and for rational drug design. This research… (more)

Subjects/Keywords: 615.1; modelling; drug design; quantum chemical method; DFT; semiempirical QM method; QM/MM; Monte Carlo; virtual screening; docking; cyclodextrin; graphene

…consistent field SLIM shaped-based ligand matching with binding pocket 15 SQM semiempirical… …algorithm using the semiempirical PM6/AMBER force field scoring function was compiled for the… …modes over a conventional docking scheme. Finally, semiempirical QM methods which include… …semiempirical quantum mechanics (SQM) methods which compromise between computational… …semiempirical PM6/AMBER force field scoring function was compiled for the first time in the Gaussian… 

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

APA (6th Edition):

Jaiyong, P. (2016). Computational modelling of ligand shape and interactions for medicines design. (Doctoral Dissertation). University of Manchester. Retrieved from https://www.research.manchester.ac.uk/portal/en/theses/computational-modelling-of-ligand-shape-and-interactions-for-medicines-design(28d49921-447f-4ea1-aaf2-aa764f45b2f2).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.689587

Chicago Manual of Style (16th Edition):

Jaiyong, Panichakorn. “Computational modelling of ligand shape and interactions for medicines design.” 2016. Doctoral Dissertation, University of Manchester. Accessed August 03, 2020. https://www.research.manchester.ac.uk/portal/en/theses/computational-modelling-of-ligand-shape-and-interactions-for-medicines-design(28d49921-447f-4ea1-aaf2-aa764f45b2f2).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.689587.

MLA Handbook (7th Edition):

Jaiyong, Panichakorn. “Computational modelling of ligand shape and interactions for medicines design.” 2016. Web. 03 Aug 2020.

Vancouver:

Jaiyong P. Computational modelling of ligand shape and interactions for medicines design. [Internet] [Doctoral dissertation]. University of Manchester; 2016. [cited 2020 Aug 03]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/computational-modelling-of-ligand-shape-and-interactions-for-medicines-design(28d49921-447f-4ea1-aaf2-aa764f45b2f2).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.689587.

Council of Science Editors:

Jaiyong P. Computational modelling of ligand shape and interactions for medicines design. [Doctoral Dissertation]. University of Manchester; 2016. Available from: https://www.research.manchester.ac.uk/portal/en/theses/computational-modelling-of-ligand-shape-and-interactions-for-medicines-design(28d49921-447f-4ea1-aaf2-aa764f45b2f2).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.689587

23. Lima, Gilson Alberto Rosa. Análise de solubilização micelar através do uso de parâmetros derivados de química quântica.

Degree: PhD, Físico-Química, 2000, University of São Paulo

Uma das propriedades fundamentais de soluções de micelas aquosas é sua capacidade de solubililizar uma ampla faixa de solutos orgânicos com diferentes graus de polaridade… (more)

Subjects/Keywords: Cálculo semiempírico; Detergentes; Detergents; Físico-química orgânica; Linear Free Energy Relationship of solvation; Micelas; Micelles; Physical chemistry organic; Quantum chemistry; Química quântica; Relação Linear de Energia Livre de solvatação; Semiempirical calculation

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

APA (6th Edition):

Lima, G. A. R. (2000). Análise de solubilização micelar através do uso de parâmetros derivados de química quântica. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/46/46132/tde-02122015-124715/ ;

Chicago Manual of Style (16th Edition):

Lima, Gilson Alberto Rosa. “Análise de solubilização micelar através do uso de parâmetros derivados de química quântica.” 2000. Doctoral Dissertation, University of São Paulo. Accessed August 03, 2020. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-02122015-124715/ ;.

MLA Handbook (7th Edition):

Lima, Gilson Alberto Rosa. “Análise de solubilização micelar através do uso de parâmetros derivados de química quântica.” 2000. Web. 03 Aug 2020.

Vancouver:

Lima GAR. Análise de solubilização micelar através do uso de parâmetros derivados de química quântica. [Internet] [Doctoral dissertation]. University of São Paulo; 2000. [cited 2020 Aug 03]. Available from: http://www.teses.usp.br/teses/disponiveis/46/46132/tde-02122015-124715/ ;.

Council of Science Editors:

Lima GAR. Análise de solubilização micelar através do uso de parâmetros derivados de química quântica. [Doctoral Dissertation]. University of São Paulo; 2000. Available from: http://www.teses.usp.br/teses/disponiveis/46/46132/tde-02122015-124715/ ;

24. ΜΠΟΤΣΗ, ΑΝΤΙΓΟΝΗ. ΜΕΛΕΤΗ ΣΥΜΠΛΟΚΩΝ ΕΓΚΛΕΙΣΜΟΥ ΑΠΛΩΝ ΚΑΙ ΥΠΕΡΜΕΘΥΛΙΩΜΕΝΩΝ ΚΥΚΛΟΔΕΞΤΡΙΝΩΝ ΜΕ ΦΑΣΜΑΤΟΣΚΟΠΙΑ ΠΥΡΗΝΙΚΟΥ ΜΑΓΝΗΤΙΚΟΥ ΣΥΝΤΟΝΙΣΜΟΥ.

Degree: 1994, Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); National and Kapodistrian University of Athens

Η ΑΠΟΤΙΜΗΣΗ ΤΩΝ ΦΑΣΜΑΤΩΝ 1Η ΚΑΙ 13C NMR ΤΩΝ Α-, Β- ΚΑΙ Γ- ΚΥΚΛΟΔΕΞΤΡΙΝΩΝ (CDS) ΚΑΙ ΤΩΝ ΥΠΕΡΜΕΘΥΛΙΩΜΕΝΩΝ ΠΑΡΑΓΩΓΩΝ ΤΟΥΣ (TM-CDS) ΕΓΙΝΕ ΜΕ ΤΗ ΒΟΗΘΕΙΑ… (more)

Subjects/Keywords: BINDING CONSTANTS; Cyclodextrins; ENANTIOSELECTIVITY; Inclusion complexes; Molecular recognition; Nucleaar magnetic resonance; SEMIEMPIRICAL CALCULATIONS; SUPRAMOLECULAR STRUCTURE; ΕΝΑΝΤΙΟΕΚΛΕΚΤΙΚΟΤΗΤΑ; ΗΜΙΕΜΠΕΙΡΙΚΟΙ ΥΠΟΛΟΓΙΣΜΟΙ; Κυκλοδεξτρίνες; Μοριακή αναγνώριση; Πυρηνικός μαγνητικός συντονισμός; ΣΤΑΘΕΡΕΣ ΣΧΗΜΑΤΙΣΜΟΥ; Σύμπλοκα εγκλεισμού; ΥΠΕΡΜΟΡΙΑΚΗΔΟΜΗ

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APA (6th Edition):

ΜΠΟΤΣΗ, . (1994). ΜΕΛΕΤΗ ΣΥΜΠΛΟΚΩΝ ΕΓΚΛΕΙΣΜΟΥ ΑΠΛΩΝ ΚΑΙ ΥΠΕΡΜΕΘΥΛΙΩΜΕΝΩΝ ΚΥΚΛΟΔΕΞΤΡΙΝΩΝ ΜΕ ΦΑΣΜΑΤΟΣΚΟΠΙΑ ΠΥΡΗΝΙΚΟΥ ΜΑΓΝΗΤΙΚΟΥ ΣΥΝΤΟΝΙΣΜΟΥ. (Thesis). Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); National and Kapodistrian University of Athens. Retrieved from http://hdl.handle.net/10442/hedi/3494

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):

ΜΠΟΤΣΗ, ΑΝΤΙΓΟΝΗ. “ΜΕΛΕΤΗ ΣΥΜΠΛΟΚΩΝ ΕΓΚΛΕΙΣΜΟΥ ΑΠΛΩΝ ΚΑΙ ΥΠΕΡΜΕΘΥΛΙΩΜΕΝΩΝ ΚΥΚΛΟΔΕΞΤΡΙΝΩΝ ΜΕ ΦΑΣΜΑΤΟΣΚΟΠΙΑ ΠΥΡΗΝΙΚΟΥ ΜΑΓΝΗΤΙΚΟΥ ΣΥΝΤΟΝΙΣΜΟΥ.” 1994. Thesis, Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); National and Kapodistrian University of Athens. Accessed August 03, 2020. http://hdl.handle.net/10442/hedi/3494.

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

MLA Handbook (7th Edition):

ΜΠΟΤΣΗ, ΑΝΤΙΓΟΝΗ. “ΜΕΛΕΤΗ ΣΥΜΠΛΟΚΩΝ ΕΓΚΛΕΙΣΜΟΥ ΑΠΛΩΝ ΚΑΙ ΥΠΕΡΜΕΘΥΛΙΩΜΕΝΩΝ ΚΥΚΛΟΔΕΞΤΡΙΝΩΝ ΜΕ ΦΑΣΜΑΤΟΣΚΟΠΙΑ ΠΥΡΗΝΙΚΟΥ ΜΑΓΝΗΤΙΚΟΥ ΣΥΝΤΟΝΙΣΜΟΥ.” 1994. Web. 03 Aug 2020.

Vancouver:

ΜΠΟΤΣΗ . ΜΕΛΕΤΗ ΣΥΜΠΛΟΚΩΝ ΕΓΚΛΕΙΣΜΟΥ ΑΠΛΩΝ ΚΑΙ ΥΠΕΡΜΕΘΥΛΙΩΜΕΝΩΝ ΚΥΚΛΟΔΕΞΤΡΙΝΩΝ ΜΕ ΦΑΣΜΑΤΟΣΚΟΠΙΑ ΠΥΡΗΝΙΚΟΥ ΜΑΓΝΗΤΙΚΟΥ ΣΥΝΤΟΝΙΣΜΟΥ. [Internet] [Thesis]. Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); National and Kapodistrian University of Athens; 1994. [cited 2020 Aug 03]. Available from: http://hdl.handle.net/10442/hedi/3494.

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

Council of Science Editors:

ΜΠΟΤΣΗ . ΜΕΛΕΤΗ ΣΥΜΠΛΟΚΩΝ ΕΓΚΛΕΙΣΜΟΥ ΑΠΛΩΝ ΚΑΙ ΥΠΕΡΜΕΘΥΛΙΩΜΕΝΩΝ ΚΥΚΛΟΔΕΞΤΡΙΝΩΝ ΜΕ ΦΑΣΜΑΤΟΣΚΟΠΙΑ ΠΥΡΗΝΙΚΟΥ ΜΑΓΝΗΤΙΚΟΥ ΣΥΝΤΟΝΙΣΜΟΥ. [Thesis]. Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); National and Kapodistrian University of Athens; 1994. Available from: http://hdl.handle.net/10442/hedi/3494

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


ETH Zürich

25. Hünenberger, Philippe H. Molecular dynamics simulations using empirical force fields: principles and applications to selected systems of chemical and biochemical interest.

Degree: 1997, ETH Zürich

Subjects/Keywords: MOLEKULARE DYNAMIK (MOLEKÜLPHYSIK); MODELLRECHNUNG IN DER CHEMIE; SEMIEMPIRISCHE METHODEN (QUANTENCHEMIE); MOLECULAR DYNAMICS (MOLECULAR PHYSICS); MATHEMATICAL MODELING IN CHEMISTRY; SEMIEMPIRICAL METHODS (QUANTUM CHEMISTRY); info:eu-repo/classification/ddc/530; info:eu-repo/classification/ddc/540; Physics; Chemistry

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

APA (6th Edition):

Hünenberger, P. H. (1997). Molecular dynamics simulations using empirical force fields: principles and applications to selected systems of chemical and biochemical interest. (Doctoral Dissertation). ETH Zürich. Retrieved from http://hdl.handle.net/20.500.11850/142857

Chicago Manual of Style (16th Edition):

Hünenberger, Philippe H. “Molecular dynamics simulations using empirical force fields: principles and applications to selected systems of chemical and biochemical interest.” 1997. Doctoral Dissertation, ETH Zürich. Accessed August 03, 2020. http://hdl.handle.net/20.500.11850/142857.

MLA Handbook (7th Edition):

Hünenberger, Philippe H. “Molecular dynamics simulations using empirical force fields: principles and applications to selected systems of chemical and biochemical interest.” 1997. Web. 03 Aug 2020.

Vancouver:

Hünenberger PH. Molecular dynamics simulations using empirical force fields: principles and applications to selected systems of chemical and biochemical interest. [Internet] [Doctoral dissertation]. ETH Zürich; 1997. [cited 2020 Aug 03]. Available from: http://hdl.handle.net/20.500.11850/142857.

Council of Science Editors:

Hünenberger PH. Molecular dynamics simulations using empirical force fields: principles and applications to selected systems of chemical and biochemical interest. [Doctoral Dissertation]. ETH Zürich; 1997. Available from: http://hdl.handle.net/20.500.11850/142857


Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ)

26. Ριζόπουλος, Αλέξανδρος. AB initio και ημιεμπειρική κβαντοχημική μελέτη της ηλεκτρονικής δομής και της γεωμετρικής ισομερείας ενώσεων συναρμογής του τύπου d1 °-Pd(PR3)2(RP=PR) και d6-8-M(PR3)2L3J (Μ = Os, Ir).

Degree: 1998, Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ)

 The results of the theoretical studies of this Thesis are summarized as follows. (i) The optimization of the molecular structure of the unsubstituded diphosphene (HP=PH)… (more)

Subjects/Keywords: Ab initio υπολογισμοί; Ενώσεις συναρμογής; Ημιεμπειρικοί υπολογισμοί; Θεωρία συναρτησιακού παράγοντα πυκνότητας; Σύμπλοκα διφωσφενίου; Σύμπλοκα ελλιπή ηλεκτρονίων; Σύμπλοκα της νιτρόζυλο ομάδας; Τυποποίηση μοριακών θραυσμάτων; Ab initio calculations; Complexes of the no ligand; Coordination compounds; Density functional theory (DFT); Diphosphene complexes; Electron deficient complexes; Fragment formalism; Semiempirical calculations

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

APA (6th Edition):

Ριζόπουλος, . . (1998). AB initio και ημιεμπειρική κβαντοχημική μελέτη της ηλεκτρονικής δομής και της γεωμετρικής ισομερείας ενώσεων συναρμογής του τύπου d1 °-Pd(PR3)2(RP=PR) και d6-8-M(PR3)2L3J (Μ = Os, Ir). (Thesis). Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ). Retrieved from http://hdl.handle.net/10442/hedi/10588

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):

Ριζόπουλος, Αλέξανδρος. “AB initio και ημιεμπειρική κβαντοχημική μελέτη της ηλεκτρονικής δομής και της γεωμετρικής ισομερείας ενώσεων συναρμογής του τύπου d1 °-Pd(PR3)2(RP=PR) και d6-8-M(PR3)2L3J (Μ = Os, Ir).” 1998. Thesis, Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ). Accessed August 03, 2020. http://hdl.handle.net/10442/hedi/10588.

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

MLA Handbook (7th Edition):

Ριζόπουλος, Αλέξανδρος. “AB initio και ημιεμπειρική κβαντοχημική μελέτη της ηλεκτρονικής δομής και της γεωμετρικής ισομερείας ενώσεων συναρμογής του τύπου d1 °-Pd(PR3)2(RP=PR) και d6-8-M(PR3)2L3J (Μ = Os, Ir).” 1998. Web. 03 Aug 2020.

Vancouver:

Ριζόπουλος . AB initio και ημιεμπειρική κβαντοχημική μελέτη της ηλεκτρονικής δομής και της γεωμετρικής ισομερείας ενώσεων συναρμογής του τύπου d1 °-Pd(PR3)2(RP=PR) και d6-8-M(PR3)2L3J (Μ = Os, Ir). [Internet] [Thesis]. Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ); 1998. [cited 2020 Aug 03]. Available from: http://hdl.handle.net/10442/hedi/10588.

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

Council of Science Editors:

Ριζόπουλος . AB initio και ημιεμπειρική κβαντοχημική μελέτη της ηλεκτρονικής δομής και της γεωμετρικής ισομερείας ενώσεων συναρμογής του τύπου d1 °-Pd(PR3)2(RP=PR) και d6-8-M(PR3)2L3J (Μ = Os, Ir). [Thesis]. Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ); 1998. Available from: http://hdl.handle.net/10442/hedi/10588

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

.