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Статті в журналах з теми "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.
Повний текст джерелаRichardson, Jeremy O., and Michael Thoss. "Communication: Nonadiabatic ring-polymer molecular dynamics." Journal of Chemical Physics 139, no. 3 (July 21, 2013): 031102. http://dx.doi.org/10.1063/1.4816124.
Повний текст джерелаCurchod, Basile F. E., and Todd J. Martínez. "Ab Initio Nonadiabatic Quantum Molecular Dynamics." Chemical Reviews 118, no. 7 (February 21, 2018): 3305–36. http://dx.doi.org/10.1021/acs.chemrev.7b00423.
Повний текст джерелаDou, Wenjie, and Joseph E. Subotnik. "Nonadiabatic Molecular Dynamics at Metal Surfaces." Journal of Physical Chemistry A 124, no. 5 (January 9, 2020): 757–71. http://dx.doi.org/10.1021/acs.jpca.9b10698.
Повний текст джерелаde Carvalho, Felipe, Marine Bouduban, Basile Curchod, and Ivano Tavernelli. "Nonadiabatic Molecular Dynamics Based on Trajectories." Entropy 16, no. 1 (December 27, 2013): 62–85. http://dx.doi.org/10.3390/e16010062.
Повний текст джерелаNakamura, Hiroki, Shinkoh Nanbu, Yoshiaki Teranishi, and Ayumi Ohta. "Development of semiclassical molecular dynamics simulation method." Physical Chemistry Chemical Physics 18, no. 17 (2016): 11972–85. http://dx.doi.org/10.1039/c5cp07655b.
Повний текст джерелаZhao, Mei-Yu, Qing-Tian Meng, Ting-Xian Xie, Ke-Li Han, and Guo-Zhong He. "Nonadiabatic photodissociation dynamics." International Journal of Quantum Chemistry 101, no. 2 (2004): 153–59. http://dx.doi.org/10.1002/qua.20221.
Повний текст джерелаSzabla, Rafał, Robert W. Góra, and Jiří Šponer. "Ultrafast excited-state dynamics of isocytosine." Physical Chemistry Chemical Physics 18, no. 30 (2016): 20208–18. http://dx.doi.org/10.1039/c6cp01391k.
Повний текст джерелаLi Xiao-Ke and Feng Wei. "Quantum trajectory simulation for nonadiabatic molecular dynamics." Acta Physica Sinica 66, no. 15 (2017): 153101. http://dx.doi.org/10.7498/aps.66.153101.
Повний текст джерелаMatsuoka, Takahide, and Kazuo Takatsuka. "Nonadiabatic electron wavepacket dynamics behind molecular autoionization." Journal of Chemical Physics 148, no. 1 (January 3, 2018): 014106. http://dx.doi.org/10.1063/1.5000293.
Повний текст джерелаДисертації з теми "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.
Повний текст джерелаOpoku-Agyeman, Bernice. "Complexities in Nonadiabatic Dynamics of Small Molecular Anions." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1503094708588515.
Повний текст джерелаBrooksby, 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.
Повний текст джерелаFischer, Michael, Jan Handt, and 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.
Повний текст джерелаFischer, Michael, Jan Handt, and 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.
Повний текст джерелаCraig, 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.
Повний текст джерелаFischer, Michael, Jan Handt, and 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.
Повний текст джерелаAndersson, 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/.
Повний текст джерелаSteinsiek, 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.
Повний текст джерелаMansour, Ritam. "Nonadiabatic photoprocesses in nucleic acid fragments and other biologically active chromophores." Electronic Thesis or Diss., Aix-Marseille, 2022. http://www.theses.fr/2022AIXM0299.
Повний текст джерелаInternal 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
Книги з теми "Nonadiabatic molecular dynamics"
Baer, M. Beyond Born-Oppenheimer: Conical intersections and electronic nonadiabatic coupling terms. Hoboken, NJ: Wiley-Interscience, 2006.
Знайти повний текст джерелаZhu, Chaoyuan. Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics. Jenny Stanford Publishing, 2023.
Знайти повний текст джерелаZhu, Chaoyuan. Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics. Jenny Stanford Publishing, 2023.
Знайти повний текст джерелаZhu, Chaoyuan. Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics. Jenny Stanford Publishing, 2023.
Знайти повний текст джерелаЧастини книг з теми "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.
Повний текст джерелаÖhrn, Y., and 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.
Повний текст джерелаCoker, D. F., and 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.
Повний текст джерелаKöppel, 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.
Повний текст джерелаWestermayr, Julia, and 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.
Повний текст джерелаMayer, H. D., and 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.
Повний текст джерелаWu, Baihua, Xin He, and 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.
Повний текст джерелаNakamura, 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.
Повний текст джерелаZheng, Qijing, Weibin Chu, Xiang Jiang, Lili Zhang, Yunzhe Tian, Hongli Guo, and 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.
Повний текст джерелаZhoua, Panwang, and 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.
Повний текст джерелаТези доповідей конференцій з теми "Nonadiabatic molecular dynamics"
LARIA, DANIEL, GIOVANNI CICCOTTI, DAVID F. COKER, RAYMOND KAPRAL, and 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.
Повний текст джерелаJulienne, 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.
Повний текст джерелаPerez, Juan, and Joel Y. Yuen-Zhou. "Polariton assisted down-conversion of photons via nonadiabatic molecular dynamics." In Physical Chemistry of Semiconductor Materials and Interfaces IX, edited by Daniel Congreve, Christian Nielsen, and Andrew J. Musser. SPIE, 2020. http://dx.doi.org/10.1117/12.2569308.
Повний текст джерелаKidwell, Nathanael, Andrew Petit, Marcus Marracci, and 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.
Повний текст джерелаKowalewski, Markus, Kochise Bennett, Jérémy R. Rouxel, and 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.
Повний текст джерелаYong, Haiwang, Jérémy R. Rouxel, Daniel Keefer, and 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.
Повний текст джерела