Letteratura scientifica selezionata sul tema "Nonadiabatic molecular dynamics"
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Articoli di riviste sul tema "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.
Richardson, Jeremy O., e Michael Thoss. "Communication: Nonadiabatic ring-polymer molecular dynamics". Journal of Chemical Physics 139, n. 3 (21 luglio 2013): 031102. http://dx.doi.org/10.1063/1.4816124.
Curchod, Basile F. E., e Todd J. Martínez. "Ab Initio Nonadiabatic Quantum Molecular Dynamics". Chemical Reviews 118, n. 7 (21 febbraio 2018): 3305–36. http://dx.doi.org/10.1021/acs.chemrev.7b00423.
Dou, Wenjie, e Joseph E. Subotnik. "Nonadiabatic Molecular Dynamics at Metal Surfaces". Journal of Physical Chemistry A 124, n. 5 (9 gennaio 2020): 757–71. http://dx.doi.org/10.1021/acs.jpca.9b10698.
de Carvalho, Felipe, Marine Bouduban, Basile Curchod e Ivano Tavernelli. "Nonadiabatic Molecular Dynamics Based on Trajectories". Entropy 16, n. 1 (27 dicembre 2013): 62–85. http://dx.doi.org/10.3390/e16010062.
Nakamura, Hiroki, Shinkoh Nanbu, Yoshiaki Teranishi e Ayumi Ohta. "Development of semiclassical molecular dynamics simulation method". Physical Chemistry Chemical Physics 18, n. 17 (2016): 11972–85. http://dx.doi.org/10.1039/c5cp07655b.
Zhao, 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. 2 (2004): 153–59. http://dx.doi.org/10.1002/qua.20221.
Szabla, Rafał, Robert W. Góra e Jiří Šponer. "Ultrafast excited-state dynamics of isocytosine". Physical Chemistry Chemical Physics 18, n. 30 (2016): 20208–18. http://dx.doi.org/10.1039/c6cp01391k.
Li Xiao-Ke e Feng Wei. "Quantum trajectory simulation for nonadiabatic molecular dynamics". Acta Physica Sinica 66, n. 15 (2017): 153101. http://dx.doi.org/10.7498/aps.66.153101.
Matsuoka, Takahide, e Kazuo Takatsuka. "Nonadiabatic electron wavepacket dynamics behind molecular autoionization". Journal of Chemical Physics 148, n. 1 (3 gennaio 2018): 014106. http://dx.doi.org/10.1063/1.5000293.
Tesi sul tema "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.
Opoku-Agyeman, Bernice. "Complexities in Nonadiabatic Dynamics of Small Molecular Anions". The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1503094708588515.
Brooksby, 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.
Fischer, 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.
Fischer, 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.
Craig, 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.
Fischer, 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.
Andersson, 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/.
Steinsiek, 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.
Mansour, Ritam. "Nonadiabatic photoprocesses in nucleic acid fragments and other biologically active chromophores". Electronic Thesis or Diss., Aix-Marseille, 2022. http://www.theses.fr/2022AIXM0299.
Internal 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
Libri sul tema "Nonadiabatic molecular dynamics":
Baer, M. Beyond Born-Oppenheimer: Conical intersections and electronic nonadiabatic coupling terms. Hoboken, NJ: Wiley-Interscience, 2006.
Zhu, Chaoyuan. Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics. Jenny Stanford Publishing, 2023.
Zhu, Chaoyuan. Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics. Jenny Stanford Publishing, 2023.
Zhu, Chaoyuan. Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics. Jenny Stanford Publishing, 2023.
Capitoli di libri sul tema "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.
Öhrn, 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.
Coker, 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.
Köppel, 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.
Westermayr, 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.
Mayer, 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.
Wu, 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.
Nakamura, 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.
Zheng, 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.
Zhoua, 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.
Atti di convegni sul tema "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.
Julienne, 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.
Perez, 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, a cura di Daniel Congreve, Christian Nielsen e Andrew J. Musser. SPIE, 2020. http://dx.doi.org/10.1117/12.2569308.
Kidwell, 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.
Kowalewski, 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.
Yong, 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.