Teses / dissertações sobre o tema "Nonadiabatic molecular dynamics"
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Veja os 20 melhores trabalhos (teses / dissertações) para estudos sobre o assunto "Nonadiabatic molecular dynamics".
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Zawadzki, Magdalena Martha. "Interrogating nonadiabatic molecular dynamics using ultrafast nonlinear optics". Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3403.
Texto completo da fonteOpoku-Agyeman, Bernice. "Complexities in Nonadiabatic Dynamics of Small Molecular Anions". The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1503094708588515.
Texto completo da fonteBrooksby, Craig. "Nonadiabatic molecular dynamics with application to condensed phase chemical systems /". Thesis, Connect to this title online; UW restricted, 2003. http://hdl.handle.net/1773/11535.
Texto completo da fonteFischer, Michael, Jan Handt e Rüdiger Schmidt. "Nonadiabatic quantum molecular dynamics with hopping. III. Photoinduced excitation and relaxation of organic molecules". Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-151805.
Texto completo da fonteFischer, Michael, Jan Handt e Rüdiger Schmidt. "Nonadiabatic quantum molecular dynamics with hopping. I. General formalism and case study". Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-151703.
Texto completo da fonteCraig, Colleen F. "Nonadiabatic molecular dynamics in time-dependent density functional theory with applications to nanoscale materials /". Thesis, Connect to this title online; UW restricted, 2006. http://hdl.handle.net/1773/8671.
Texto completo da fonteFischer, Michael, Jan Handt e Rüdiger Schmidt. "Nonadiabatic quantum molecular dynamics with hopping, II. Role of nuclear quantum effects in atomic collisions". Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-151796.
Texto completo da fonteAndersson, Mauritz. "Quantum Dynamics of Molecular Systems and Guided Matter Waves". Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2001. http://publications.uu.se/theses/91-554-5169-1/.
Texto completo da fonteSteinsiek, Christoph. "Molecular Beam Scattering from Ultrathin Metallic Films". Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://hdl.handle.net/11858/00-1735-0000-0023-3EB8-2.
Texto completo da fonteMansour, Ritam. "Nonadiabatic photoprocesses in nucleic acid fragments and other biologically active chromophores". Electronic Thesis or Diss., Aix-Marseille, 2022. http://www.theses.fr/2022AIXM0299.
Texto completo da fonteInternal conversion (IC) is fundamental for photoprotection mechanisms in DNA and the development of more efficient photothermal materials and molecular heaters. This thesis focuses on small nitrogenated hetero-bicyclic molecules, particularly nucleic acid fragments and azaindole, whose several aspects of their internal conversion are still unclear. Adenine and its nucleoside adenosine are good examples to investigate those features. To assess how temperature affects their excited-state lifetime, we simulated the nonadiabatic dynamics of both molecules at 0 K and 400 K. We show that vibrational energy redistribution is the key behind the slower IC rate for adenosine at 0 K, while adenine is barely affected by changes in the temperature. We comparatively investigated how the intramolecular hydrogen bond impacts the excited-state deactivation of adenosine in the gas phase by simulating the nonadiabatic molecular dynamics for two conformers, with and without such a hydrogen bond. The results show that the hydrogen bond accelerates the IC rate, still dominated by puckered S1/S0 state crossings. Finally, we investigate how tautomerization affects the internal conversion of protonated azaindole. Our dynamics simulations revealed why the experimental S3 lifetime of protonated 7-azaindole is about ten times longer than its isomer, protonated 6-azaindole
Kammler, Marvin. "MD simulations of atomic hydrogen scattering from zero band-gap materials". Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2019. http://hdl.handle.net/21.11130/00-1735-0000-0003-C17A-A.
Texto completo da fonteGador, Niklas. "Experimental studies of dynamics in gas-phase diatomic molecules. From lifetime-measurements of BaF tofemtosecond pump-probe spectroscopy of Rb2". Licentiate thesis, KTH, Physics, 2002. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-1457.
Texto completo da fonteChatterley, Adam S. "Probing nonadiabatic dynamics in isolated molecules with ultrafast velocity map imaging". Thesis, University of Warwick, 2013. http://wrap.warwick.ac.uk/61766/.
Texto completo da fonteJanke, Svenja Maria. "Theoretical Description of Hydrogen Atom Scattering off Noble Metals". Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2016. http://hdl.handle.net/11858/00-1735-0000-0028-87A3-4.
Texto completo da fonteProvazza, Justin. "Modeling nonadiabatic dynamical processes in molecular aggregates". Thesis, 2020. https://hdl.handle.net/2144/42021.
Texto completo da fonteHwang, Hyonseok. "Electronic decoherence and nonadiabatic chemical dynamics in betaine dye molecules". Thesis, 2003. http://wwwlib.umi.com/cr/utexas/fullcit?p3116343.
Texto completo da fonteForde, Nancy Roberta. "Intramolecular vibrations and electronically nonadiabatic dynamics in photodissociation reactions /". 1999. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&res_dat=xri:pqdiss&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&rft_dat=xri:pqdiss:9943064.
Texto completo da fonteUken, Daniel A. "Computer simulation of nonadiabatic dynamics by means of the quantum-classical Liouville equation". Thesis, 2013. http://hdl.handle.net/10413/10505.
Texto completo da fonteThesis (Ph.D.)-University of KwaZulu-Natal, Pietermaritzburg, 2013.
Grunwald, Robbie. "Quantum-Classical Master Equation Dynamics: An Analysis of Decoherence and Surface-hopping Techniques". Thesis, 2008. http://hdl.handle.net/1807/16727.
Texto completo da fonteLan, Zhenggang [Verfasser]. "Photo-induced nonadiabatic dynamics of aromatic molecules via conical intersections : electronic-structure and time-dependent quantum dynamics calculations / Zhenggang Lan". 2007. http://d-nb.info/985218819/34.
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