Literatura científica selecionada sobre o tema "Nonadiabatic molecular dynamics"
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Artigos de revistas sobre o assunto "Nonadiabatic molecular dynamics"
Tully, John C. "Nonadiabatic molecular dynamics". International Journal of Quantum Chemistry 40, S25 (1991): 299–309. http://dx.doi.org/10.1002/qua.560400830.
Texto completo da fonteRichardson, Jeremy O., e Michael Thoss. "Communication: Nonadiabatic ring-polymer molecular dynamics". Journal of Chemical Physics 139, n.º 3 (21 de julho de 2013): 031102. http://dx.doi.org/10.1063/1.4816124.
Texto completo da fonteCurchod, Basile F. E., e Todd J. Martínez. "Ab Initio Nonadiabatic Quantum Molecular Dynamics". Chemical Reviews 118, n.º 7 (21 de fevereiro de 2018): 3305–36. http://dx.doi.org/10.1021/acs.chemrev.7b00423.
Texto completo da fonteDou, Wenjie, e Joseph E. Subotnik. "Nonadiabatic Molecular Dynamics at Metal Surfaces". Journal of Physical Chemistry A 124, n.º 5 (9 de janeiro de 2020): 757–71. http://dx.doi.org/10.1021/acs.jpca.9b10698.
Texto completo da fontede Carvalho, Felipe, Marine Bouduban, Basile Curchod e Ivano Tavernelli. "Nonadiabatic Molecular Dynamics Based on Trajectories". Entropy 16, n.º 1 (27 de dezembro de 2013): 62–85. http://dx.doi.org/10.3390/e16010062.
Texto completo da fonteNakamura, Hiroki, Shinkoh Nanbu, Yoshiaki Teranishi e Ayumi Ohta. "Development of semiclassical molecular dynamics simulation method". Physical Chemistry Chemical Physics 18, n.º 17 (2016): 11972–85. http://dx.doi.org/10.1039/c5cp07655b.
Texto completo da fonteZhao, Mei-Yu, Qing-Tian Meng, Ting-Xian Xie, Ke-Li Han e Guo-Zhong He. "Nonadiabatic photodissociation dynamics". International Journal of Quantum Chemistry 101, n.º 2 (2004): 153–59. http://dx.doi.org/10.1002/qua.20221.
Texto completo da fonteSzabla, Rafał, Robert W. Góra e Jiří Šponer. "Ultrafast excited-state dynamics of isocytosine". Physical Chemistry Chemical Physics 18, n.º 30 (2016): 20208–18. http://dx.doi.org/10.1039/c6cp01391k.
Texto completo da fonteLi Xiao-Ke e Feng Wei. "Quantum trajectory simulation for nonadiabatic molecular dynamics". Acta Physica Sinica 66, n.º 15 (2017): 153101. http://dx.doi.org/10.7498/aps.66.153101.
Texto completo da fonteMatsuoka, Takahide, e Kazuo Takatsuka. "Nonadiabatic electron wavepacket dynamics behind molecular autoionization". Journal of Chemical Physics 148, n.º 1 (3 de janeiro de 2018): 014106. http://dx.doi.org/10.1063/1.5000293.
Texto completo da fonteTeses / dissertações sobre o assunto "Nonadiabatic molecular dynamics"
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
Livros sobre o assunto "Nonadiabatic molecular dynamics"
Baer, M. Beyond Born-Oppenheimer: Conical intersections and electronic nonadiabatic coupling terms. Hoboken, NJ: Wiley-Interscience, 2006.
Encontre o texto completo da fonteZhu, Chaoyuan. Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics. Jenny Stanford Publishing, 2023.
Encontre o texto completo da fonteZhu, Chaoyuan. Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics. Jenny Stanford Publishing, 2023.
Encontre o texto completo da fonteZhu, Chaoyuan. Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics. Jenny Stanford Publishing, 2023.
Encontre o texto completo da fonteCapítulos de livros sobre o assunto "Nonadiabatic molecular dynamics"
Nakamura, Hiroki. "Nonadiabatic Transitions and Chemical Dynamics". In Current Developments in Atomic, Molecular, and Chemical Physics with Applications, 71–77. Boston, MA: Springer US, 2002. http://dx.doi.org/10.1007/978-1-4615-0115-2_10.
Texto completo da fonteÖhrn, Y., e E. Deumens. "Time-Dependent, Direct, Nonadiabatic, Molecular Reaction Dynamics". In Quantum Dynamics of Complex Molecular Systems, 245–58. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-34460-5_10.
Texto completo da fonteCoker, D. F., e S. Bonella. "Linearized Nonadiabatic Dynamics in the Adiabatic Representation". In Quantum Dynamics of Complex Molecular Systems, 321–40. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-34460-5_14.
Texto completo da fonteKöppel, H. "Nonadiabatic Multimode Dynamics at Symmetry-Allowed Conical Intersections". In Quantum Dynamics of Complex Molecular Systems, 113–33. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-34460-5_5.
Texto completo da fonteWestermayr, Julia, e Philipp Marquetand. "Chapter 4. Machine Learning for Nonadiabatic Molecular Dynamics". In Theoretical and Computational Chemistry Series, 76–108. Cambridge: Royal Society of Chemistry, 2020. http://dx.doi.org/10.1039/9781839160233-00076.
Texto completo da fonteMayer, H. D., e H. Köppel. "Dynamics of wave packets and strong nonadiabatic effects". In Dynamics of Wave Packets in Molecular and Nuclear Physics, 120–21. Berlin, Heidelberg: Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/3-540-16772-2_15.
Texto completo da fonteWu, Baihua, Xin He e Jian Liu. "Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics". In Time-Dependent Density Functional Theory, 405–30. New York: Jenny Stanford Publishing, 2022. http://dx.doi.org/10.1201/9781003319214-11.
Texto completo da fonteNakamura, Hiroki. "Nonadiabatic Chemical Dynamics: Comprehension and Control of Dynamics, and Manifestation of Molecular Functions". In Advances in Chemical Physics, 95–212. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2008. http://dx.doi.org/10.1002/9780470259474.ch3.
Texto completo da fonteZheng, Qijing, Weibin Chu, Xiang Jiang, Lili Zhang, Yunzhe Tian, Hongli Guo e Jin Zhao. "Excited Carrier Dynamics in Condensed Matter Systems Investigated by ab initio Nonadiabatic Molecular Dynamics". In Time-Dependent Density Functional Theory, 275–319. New York: Jenny Stanford Publishing, 2022. http://dx.doi.org/10.1201/9781003319214-8.
Texto completo da fonteZhoua, Panwang, e Keli Hana. "Multistate Nonadiabatic Molecular Dynamics: The Role of Conical Intersection between the Excited States". In Time-Dependent Density Functional Theory, 251–74. New York: Jenny Stanford Publishing, 2022. http://dx.doi.org/10.1201/9781003319214-7.
Texto completo da fonteTrabalhos de conferências sobre o assunto "Nonadiabatic molecular dynamics"
LARIA, DANIEL, GIOVANNI CICCOTTI, DAVID F. COKER, RAYMOND KAPRAL e MAURO FERRARIO. "Nonadiabatic molecular dynamics methods for diffusion". In Proceedings of the International School of Physics. WORLD SCIENTIFIC, 1998. http://dx.doi.org/10.1142/9789812839664_0029.
Texto completo da fonteJulienne, Paul S. "Calculations on nonadiabatic dynamics in photoassisted collisions". In International Laser Science Conference. Washington, D.C.: Optica Publishing Group, 1986. http://dx.doi.org/10.1364/ils.1986.fd2.
Texto completo da fontePerez, Juan, e Joel Y. Yuen-Zhou. "Polariton assisted down-conversion of photons via nonadiabatic molecular dynamics". In Physical Chemistry of Semiconductor Materials and Interfaces IX, editado por Daniel Congreve, Christian Nielsen e Andrew J. Musser. SPIE, 2020. http://dx.doi.org/10.1117/12.2569308.
Texto completo da fonteKidwell, Nathanael, Andrew Petit, Marcus Marracci e K. Blackshaw. "DYNAMICAL SIGNATURES FROM COMPETING, NONADIABATIC FRAGMENTATION PATHWAYS OF S-NITROSOTHIOPHENOL". In 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.fj01.
Texto completo da fonteKowalewski, Markus, Kochise Bennett, Jérémy R. Rouxel e Shaul Mukamel. "Monitoring Ultrafast Nonadiabatic Dynamics in Molecules by Streaking of Photoelectrons". In International Conference on Ultrafast Phenomena. Washington, D.C.: OSA, 2016. http://dx.doi.org/10.1364/up.2016.uth5a.2.
Texto completo da fonteYong, Haiwang, Jérémy R. Rouxel, Daniel Keefer e Shaul Mukamel. "Tracking Ultrafast Nonadiabatic Dynamics via Electronic Coherences in Twisted X-ray Diffraction". In International Conference on Ultrafast Phenomena. Washington, D.C.: Optica Publishing Group, 2022. http://dx.doi.org/10.1364/up.2022.th5a.3.
Texto completo da fonte