Articoli di riviste sul tema "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.
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.
Coker, D. F., e L. Xiao. "Methods for molecular dynamics with nonadiabatic transitions". Journal of Chemical Physics 102, n. 1 (gennaio 1995): 496–510. http://dx.doi.org/10.1063/1.469428.
Runeson, Johan E., e Jeremy O. Richardson. "Spin-mapping approach for nonadiabatic molecular dynamics". Journal of Chemical Physics 151, n. 4 (28 luglio 2019): 044119. http://dx.doi.org/10.1063/1.5100506.
Chen, Feng, Kuniyuki Miwa e Michael Galperin. "Current-Induced Forces for Nonadiabatic Molecular Dynamics". Journal of Physical Chemistry A 123, n. 3 (24 ottobre 2018): 693–701. http://dx.doi.org/10.1021/acs.jpca.8b09251.
Fedorov, Dmitry A., Stefan Seritan, B. Scott Fales, Todd J. Martínez e Benjamin G. Levine. "PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics". Journal of Chemical Theory and Computation 16, n. 9 (20 luglio 2020): 5485–98. http://dx.doi.org/10.1021/acs.jctc.0c00575.
Ibele, Lea M., e Basile F. E. Curchod. "A molecular perspective on Tully models for nonadiabatic dynamics". Physical Chemistry Chemical Physics 22, n. 27 (2020): 15183–96. http://dx.doi.org/10.1039/d0cp01353f.
Akimov, Alexey V. "Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals". Journal of Chemical Theory and Computation 12, n. 12 (dicembre 2016): 5719–36. http://dx.doi.org/10.1021/acs.jctc.6b00955.
Westermayr, Julia, Michael Gastegger, Maximilian F. S. J. Menger, Sebastian Mai, Leticia González e Philipp Marquetand. "Machine learning enables long time scale molecular photodynamics simulations". Chemical Science 10, n. 35 (2019): 8100–8107. http://dx.doi.org/10.1039/c9sc01742a.
Li, Wei, Yalan She, Andrey S. Vasenko e Oleg V. Prezhdo. "Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites". Nanoscale 13, n. 23 (2021): 10239–65. http://dx.doi.org/10.1039/d1nr01990b.
Seki, Yusuke, Toshiyuki Takayanagi e 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, n. 21 (2017): 13798–806. http://dx.doi.org/10.1039/c7cp00888k.
Carlos Borin, Antonio, Sebastian Mai, Philipp Marquetand e Leticia González. "Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine". Physical Chemistry Chemical Physics 19, n. 8 (2017): 5888–94. http://dx.doi.org/10.1039/c6cp07919a.
Mukherjee, Saikat, Dmitry A. Fedorov e Sergey A. Varganov. "Modeling Spin-Crossover Dynamics". Annual Review of Physical Chemistry 72, n. 1 (20 aprile 2021): 515–40. http://dx.doi.org/10.1146/annurev-physchem-101419-012625.
Sisto, 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 e Todd J. Martinez. "Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model". Physical Chemistry Chemical Physics 19, n. 23 (2017): 14924–36. http://dx.doi.org/10.1039/c7cp00492c.
Bennett, Kochise, Markus Kowalewski, Jérémy R. Rouxel e Shaul Mukamel. "Monitoring molecular nonadiabatic dynamics with femtosecond X-ray diffraction". Proceedings of the National Academy of Sciences 115, n. 26 (11 giugno 2018): 6538–47. http://dx.doi.org/10.1073/pnas.1805335115.
Hanasaki, Kota, Manabu Kanno, Thomas A. Niehaus e Hirohiko Kono. "An efficient approximate algorithm for nonadiabatic molecular dynamics". Journal of Chemical Physics 149, n. 24 (28 dicembre 2018): 244117. http://dx.doi.org/10.1063/1.5046757.
Stella, L., M. Meister, A. J. Fisher e A. P. Horsfield. "Robust nonadiabatic molecular dynamics for metals and insulators". Journal of Chemical Physics 127, n. 21 (7 dicembre 2007): 214104. http://dx.doi.org/10.1063/1.2801537.
Bittner, Eric R., e Peter J. Rossky. "Decoherent histories and nonadiabatic quantum molecular dynamics simulations". Journal of Chemical Physics 107, n. 20 (22 novembre 1997): 8611–18. http://dx.doi.org/10.1063/1.475013.
Lezius, M., V. Blanchet, D. M. Rayner, D. M. Villeneuve, Albert Stolow e Misha Yu Ivanov. "Nonadiabatic Multielectron Dynamics in Strong Field Molecular Ionization". Physical Review Letters 86, n. 1 (1 gennaio 2001): 51–54. http://dx.doi.org/10.1103/physrevlett.86.51.
Ramakrishna, S., e Tamar Seideman. "Dissipative dynamics of laser induced nonadiabatic molecular alignment". Journal of Chemical Physics 124, n. 3 (21 gennaio 2006): 034101. http://dx.doi.org/10.1063/1.2130708.
Bandrauk, André D., e T. Tung Nguyen‐Dang. "Molecular dynamics in intense fields. III. Nonadiabatic effects". Journal of Chemical Physics 83, n. 6 (15 settembre 1985): 2840–50. http://dx.doi.org/10.1063/1.449234.
Nebgen, Ben, e Oleg V. Prezhdo. "Fragment Molecular Orbital Nonadiabatic Molecular Dynamics for Condensed Phase Systems". Journal of Physical Chemistry A 120, n. 36 (settembre 2016): 7205–12. http://dx.doi.org/10.1021/acs.jpca.6b05607.
Wu, Xiaoyan, Baopi Liu, Thomas Frauenheim, Sergei Tretiak, ChiYung Yam e Yu Zhang. "Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics". Journal of Chemical Physics 157, n. 21 (7 dicembre 2022): 214201. http://dx.doi.org/10.1063/5.0127435.
Lei, Yuli, Haibo Ma e Luis Vasquez. "Ab initio nonadiabatic dynamics of semiconductor materials via surface hopping method". Chinese Journal of Chemical Physics 35, n. 1 (febbraio 2022): 16–37. http://dx.doi.org/10.1063/1674-0068/cjcp2111247.
Zeng, Huadong, Xiangyue Liu, Hong Zhang e Xinlu Cheng. "New theoretical insights into the photoinduced carrier transfer dynamics in WS2/WSe2 van der Waals heterostructures". Physical Chemistry Chemical Physics 23, n. 1 (2021): 694–701. http://dx.doi.org/10.1039/d0cp04517a.
Xu, Chao, Feng Long Gu e Chaoyuan Zhu. "Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation". Physical Chemistry Chemical Physics 20, n. 8 (2018): 5606–16. http://dx.doi.org/10.1039/c7cp08601f.
Galparsoro, Oihana, Rémi Pétuya, Fabio Busnengo, Joseba Iñaki Juaristi, Cédric Crespos, Maite Alducin e Pascal Larregaray. "Hydrogen abstraction from metal surfaces: when electron–hole pair excitations strongly affect hot-atom recombination". Physical Chemistry Chemical Physics 18, n. 46 (2016): 31378–83. http://dx.doi.org/10.1039/c6cp06222a.
Takatsuka, Kazuo. "Quantum Chaos in the Dynamics of Molecules". Entropy 25, n. 1 (29 dicembre 2022): 63. http://dx.doi.org/10.3390/e25010063.
Duke, Jessica Ryan, e 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.
Chowdhury, Sutirtha N., e Pengfei Huo. "State dependent ring polymer molecular dynamics for investigating excited nonadiabatic dynamics". Journal of Chemical Physics 150, n. 24 (28 giugno 2019): 244102. http://dx.doi.org/10.1063/1.5096276.
Seidu, Issaka, Simon P. Neville, Ryan J. MacDonell e Michael S. Schuurman. "Resolving competing conical intersection pathways: time-resolved X-ray absorption spectroscopy of trans-1,3-butadiene". Physical Chemistry Chemical Physics 24, n. 3 (2022): 1345–54. http://dx.doi.org/10.1039/d1cp05085k.
DOLTSINIS, NIKOS L., e DOMINIK MARX. "FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS". Journal of Theoretical and Computational Chemistry 01, n. 02 (ottobre 2002): 319–49. http://dx.doi.org/10.1142/s0219633602000257.
Burtsev, S., e R. Camassa. "Nonadiabatic dynamics of dark solitons". Journal of the Optical Society of America B 14, n. 7 (1 luglio 1997): 1782. http://dx.doi.org/10.1364/josab.14.001782.
Muuronen, Mikko, Shane M. Parker, Enrico Berardo, Alexander Le, Martijn A. Zwijnenburg e Filipp Furche. "Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles". Chemical Science 8, n. 3 (2017): 2179–83. http://dx.doi.org/10.1039/c6sc04378j.
NAKAMURA, HIROKI. "NONADIABATIC TRANSITION AND CHEMICAL DYNAMICS: MULTI-DIMENSIONAL TUNNELING THEORY AND APPLICATIONS OF THE ZHU–NAKAMURA THEORY". Journal of Theoretical and Computational Chemistry 04, n. 01 (marzo 2005): 127–37. http://dx.doi.org/10.1142/s0219633605001386.
Freixas, Victor M., Alexander J. White, Tammie Nelson, Huajing Song, Dmitry V. Makhov, Dmitrii Shalashilin, Sebastian Fernandez-Alberti e Sergei Tretiak. "Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence". Journal of Physical Chemistry Letters 12, n. 11 (17 marzo 2021): 2970–82. http://dx.doi.org/10.1021/acs.jpclett.1c00266.
YANG, Jinlong. "Theoretical Simulation of Nonadiabatic Dynamics on Molecular Excited States". Acta Physico-Chimica Sinica 35, n. 1 (2019): 13–14. http://dx.doi.org/10.3866/pku.whxb201805311.
Wang, Bipeng, Weibin Chu, Alexandre Tkatchenko e Oleg V. Prezhdo. "Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks". Journal of Physical Chemistry Letters 12, n. 26 (25 giugno 2021): 6070–77. http://dx.doi.org/10.1021/acs.jpclett.1c01645.
Calio, Paul B., Donald G. Truhlar e Laura Gagliardi. "Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory". Journal of Chemical Theory and Computation 18, n. 2 (14 gennaio 2022): 614–22. http://dx.doi.org/10.1021/acs.jctc.1c01048.
Takatsuka, Kazuo. "Theory of molecular nonadiabatic electron dynamics in condensed phases". Journal of Chemical Physics 147, n. 17 (1 novembre 2017): 174102. http://dx.doi.org/10.1063/1.4993240.
Olsen, Thomas, e Jakob Schiøtz. "Memory effects in nonadiabatic molecular dynamics at metal surfaces". Journal of Chemical Physics 133, n. 13 (7 ottobre 2010): 134109. http://dx.doi.org/10.1063/1.3490247.
Zhang, Yu, Linqiu Li, Sergei Tretiak e Tammie Nelson. "Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems". Journal of Chemical Theory and Computation 16, n. 4 (2 marzo 2020): 2053–64. http://dx.doi.org/10.1021/acs.jctc.9b00928.