Статті в журналах з теми "Nonadiabatic molecular dynamics"
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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 джерелаCoker, D. F., and L. Xiao. "Methods for molecular dynamics with nonadiabatic transitions." Journal of Chemical Physics 102, no. 1 (January 1995): 496–510. http://dx.doi.org/10.1063/1.469428.
Повний текст джерелаRuneson, Johan E., and Jeremy O. Richardson. "Spin-mapping approach for nonadiabatic molecular dynamics." Journal of Chemical Physics 151, no. 4 (July 28, 2019): 044119. http://dx.doi.org/10.1063/1.5100506.
Повний текст джерелаChen, Feng, Kuniyuki Miwa, and Michael Galperin. "Current-Induced Forces for Nonadiabatic Molecular Dynamics." Journal of Physical Chemistry A 123, no. 3 (October 24, 2018): 693–701. http://dx.doi.org/10.1021/acs.jpca.8b09251.
Повний текст джерелаFedorov, Dmitry A., Stefan Seritan, B. Scott Fales, Todd J. Martínez, and Benjamin G. Levine. "PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics." Journal of Chemical Theory and Computation 16, no. 9 (July 20, 2020): 5485–98. http://dx.doi.org/10.1021/acs.jctc.0c00575.
Повний текст джерелаIbele, Lea M., and Basile F. E. Curchod. "A molecular perspective on Tully models for nonadiabatic dynamics." Physical Chemistry Chemical Physics 22, no. 27 (2020): 15183–96. http://dx.doi.org/10.1039/d0cp01353f.
Повний текст джерелаAkimov, Alexey V. "Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals." Journal of Chemical Theory and Computation 12, no. 12 (December 2016): 5719–36. http://dx.doi.org/10.1021/acs.jctc.6b00955.
Повний текст джерелаWestermayr, Julia, Michael Gastegger, Maximilian F. S. J. Menger, Sebastian Mai, Leticia González, and Philipp Marquetand. "Machine learning enables long time scale molecular photodynamics simulations." Chemical Science 10, no. 35 (2019): 8100–8107. http://dx.doi.org/10.1039/c9sc01742a.
Повний текст джерелаLi, Wei, Yalan She, Andrey S. Vasenko, and Oleg V. Prezhdo. "Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites." Nanoscale 13, no. 23 (2021): 10239–65. http://dx.doi.org/10.1039/d1nr01990b.
Повний текст джерелаSeki, Yusuke, Toshiyuki Takayanagi, and Motoyuki Shiga. "Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics." Physical Chemistry Chemical Physics 19, no. 21 (2017): 13798–806. http://dx.doi.org/10.1039/c7cp00888k.
Повний текст джерелаCarlos Borin, Antonio, Sebastian Mai, Philipp Marquetand, and Leticia González. "Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine." Physical Chemistry Chemical Physics 19, no. 8 (2017): 5888–94. http://dx.doi.org/10.1039/c6cp07919a.
Повний текст джерелаMukherjee, Saikat, Dmitry A. Fedorov, and Sergey A. Varganov. "Modeling Spin-Crossover Dynamics." Annual Review of Physical Chemistry 72, no. 1 (April 20, 2021): 515–40. http://dx.doi.org/10.1146/annurev-physchem-101419-012625.
Повний текст джерелаSisto, Aaron, Clem Stross, Marc W. van der Kamp, Michael O’Connor, Simon McIntosh-Smith, Graham T. Johnson, Edward G. Hohenstein, Fred R. Manby, David R. Glowacki, and Todd J. Martinez. "Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model." Physical Chemistry Chemical Physics 19, no. 23 (2017): 14924–36. http://dx.doi.org/10.1039/c7cp00492c.
Повний текст джерелаBennett, Kochise, Markus Kowalewski, Jérémy R. Rouxel, and Shaul Mukamel. "Monitoring molecular nonadiabatic dynamics with femtosecond X-ray diffraction." Proceedings of the National Academy of Sciences 115, no. 26 (June 11, 2018): 6538–47. http://dx.doi.org/10.1073/pnas.1805335115.
Повний текст джерелаHanasaki, Kota, Manabu Kanno, Thomas A. Niehaus, and Hirohiko Kono. "An efficient approximate algorithm for nonadiabatic molecular dynamics." Journal of Chemical Physics 149, no. 24 (December 28, 2018): 244117. http://dx.doi.org/10.1063/1.5046757.
Повний текст джерелаStella, L., M. Meister, A. J. Fisher, and A. P. Horsfield. "Robust nonadiabatic molecular dynamics for metals and insulators." Journal of Chemical Physics 127, no. 21 (December 7, 2007): 214104. http://dx.doi.org/10.1063/1.2801537.
Повний текст джерелаBittner, Eric R., and Peter J. Rossky. "Decoherent histories and nonadiabatic quantum molecular dynamics simulations." Journal of Chemical Physics 107, no. 20 (November 22, 1997): 8611–18. http://dx.doi.org/10.1063/1.475013.
Повний текст джерелаLezius, M., V. Blanchet, D. M. Rayner, D. M. Villeneuve, Albert Stolow, and Misha Yu Ivanov. "Nonadiabatic Multielectron Dynamics in Strong Field Molecular Ionization." Physical Review Letters 86, no. 1 (January 1, 2001): 51–54. http://dx.doi.org/10.1103/physrevlett.86.51.
Повний текст джерелаRamakrishna, S., and Tamar Seideman. "Dissipative dynamics of laser induced nonadiabatic molecular alignment." Journal of Chemical Physics 124, no. 3 (January 21, 2006): 034101. http://dx.doi.org/10.1063/1.2130708.
Повний текст джерелаBandrauk, André D., and T. Tung Nguyen‐Dang. "Molecular dynamics in intense fields. III. Nonadiabatic effects." Journal of Chemical Physics 83, no. 6 (September 15, 1985): 2840–50. http://dx.doi.org/10.1063/1.449234.
Повний текст джерелаNebgen, Ben, and Oleg V. Prezhdo. "Fragment Molecular Orbital Nonadiabatic Molecular Dynamics for Condensed Phase Systems." Journal of Physical Chemistry A 120, no. 36 (September 2016): 7205–12. http://dx.doi.org/10.1021/acs.jpca.6b05607.
Повний текст джерелаWu, Xiaoyan, Baopi Liu, Thomas Frauenheim, Sergei Tretiak, ChiYung Yam, and Yu Zhang. "Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics." Journal of Chemical Physics 157, no. 21 (December 7, 2022): 214201. http://dx.doi.org/10.1063/5.0127435.
Повний текст джерелаLei, Yuli, Haibo Ma, and Luis Vasquez. "Ab initio nonadiabatic dynamics of semiconductor materials via surface hopping method." Chinese Journal of Chemical Physics 35, no. 1 (February 2022): 16–37. http://dx.doi.org/10.1063/1674-0068/cjcp2111247.
Повний текст джерелаZeng, Huadong, Xiangyue Liu, Hong Zhang, and Xinlu Cheng. "New theoretical insights into the photoinduced carrier transfer dynamics in WS2/WSe2 van der Waals heterostructures." Physical Chemistry Chemical Physics 23, no. 1 (2021): 694–701. http://dx.doi.org/10.1039/d0cp04517a.
Повний текст джерелаXu, Chao, Feng Long Gu, and Chaoyuan Zhu. "Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation." Physical Chemistry Chemical Physics 20, no. 8 (2018): 5606–16. http://dx.doi.org/10.1039/c7cp08601f.
Повний текст джерелаGalparsoro, Oihana, Rémi Pétuya, Fabio Busnengo, Joseba Iñaki Juaristi, Cédric Crespos, Maite Alducin, and Pascal Larregaray. "Hydrogen abstraction from metal surfaces: when electron–hole pair excitations strongly affect hot-atom recombination." Physical Chemistry Chemical Physics 18, no. 46 (2016): 31378–83. http://dx.doi.org/10.1039/c6cp06222a.
Повний текст джерелаTakatsuka, Kazuo. "Quantum Chaos in the Dynamics of Molecules." Entropy 25, no. 1 (December 29, 2022): 63. http://dx.doi.org/10.3390/e25010063.
Повний текст джерелаDuke, Jessica Ryan, and Nandini Ananth. "Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates." Faraday Discussions 195 (2016): 253–68. http://dx.doi.org/10.1039/c6fd00123h.
Повний текст джерелаChowdhury, Sutirtha N., and Pengfei Huo. "State dependent ring polymer molecular dynamics for investigating excited nonadiabatic dynamics." Journal of Chemical Physics 150, no. 24 (June 28, 2019): 244102. http://dx.doi.org/10.1063/1.5096276.
Повний текст джерелаSeidu, Issaka, Simon P. Neville, Ryan J. MacDonell, and Michael S. Schuurman. "Resolving competing conical intersection pathways: time-resolved X-ray absorption spectroscopy of trans-1,3-butadiene." Physical Chemistry Chemical Physics 24, no. 3 (2022): 1345–54. http://dx.doi.org/10.1039/d1cp05085k.
Повний текст джерелаDOLTSINIS, NIKOS L., and DOMINIK MARX. "FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS." Journal of Theoretical and Computational Chemistry 01, no. 02 (October 2002): 319–49. http://dx.doi.org/10.1142/s0219633602000257.
Повний текст джерелаBurtsev, S., and R. Camassa. "Nonadiabatic dynamics of dark solitons." Journal of the Optical Society of America B 14, no. 7 (July 1, 1997): 1782. http://dx.doi.org/10.1364/josab.14.001782.
Повний текст джерелаMuuronen, Mikko, Shane M. Parker, Enrico Berardo, Alexander Le, Martijn A. Zwijnenburg, and Filipp Furche. "Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles." Chemical Science 8, no. 3 (2017): 2179–83. http://dx.doi.org/10.1039/c6sc04378j.
Повний текст джерелаNAKAMURA, HIROKI. "NONADIABATIC TRANSITION AND CHEMICAL DYNAMICS: MULTI-DIMENSIONAL TUNNELING THEORY AND APPLICATIONS OF THE ZHU–NAKAMURA THEORY." Journal of Theoretical and Computational Chemistry 04, no. 01 (March 2005): 127–37. http://dx.doi.org/10.1142/s0219633605001386.
Повний текст джерелаFreixas, Victor M., Alexander J. White, Tammie Nelson, Huajing Song, Dmitry V. Makhov, Dmitrii Shalashilin, Sebastian Fernandez-Alberti, and Sergei Tretiak. "Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence." Journal of Physical Chemistry Letters 12, no. 11 (March 17, 2021): 2970–82. http://dx.doi.org/10.1021/acs.jpclett.1c00266.
Повний текст джерелаYANG, Jinlong. "Theoretical Simulation of Nonadiabatic Dynamics on Molecular Excited States." Acta Physico-Chimica Sinica 35, no. 1 (2019): 13–14. http://dx.doi.org/10.3866/pku.whxb201805311.
Повний текст джерелаWang, Bipeng, Weibin Chu, Alexandre Tkatchenko, and Oleg V. Prezhdo. "Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks." Journal of Physical Chemistry Letters 12, no. 26 (June 25, 2021): 6070–77. http://dx.doi.org/10.1021/acs.jpclett.1c01645.
Повний текст джерелаCalio, Paul B., Donald G. Truhlar, and Laura Gagliardi. "Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory." Journal of Chemical Theory and Computation 18, no. 2 (January 14, 2022): 614–22. http://dx.doi.org/10.1021/acs.jctc.1c01048.
Повний текст джерелаTakatsuka, Kazuo. "Theory of molecular nonadiabatic electron dynamics in condensed phases." Journal of Chemical Physics 147, no. 17 (November 1, 2017): 174102. http://dx.doi.org/10.1063/1.4993240.
Повний текст джерелаOlsen, Thomas, and Jakob Schiøtz. "Memory effects in nonadiabatic molecular dynamics at metal surfaces." Journal of Chemical Physics 133, no. 13 (October 7, 2010): 134109. http://dx.doi.org/10.1063/1.3490247.
Повний текст джерелаZhang, Yu, Linqiu Li, Sergei Tretiak, and Tammie Nelson. "Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems." Journal of Chemical Theory and Computation 16, no. 4 (March 2, 2020): 2053–64. http://dx.doi.org/10.1021/acs.jctc.9b00928.
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