Articles de revues : « Nonadiabatic molecular dynamics »

1

Tully, John C. « Nonadiabatic molecular dynamics ». International Journal of Quantum Chemistry 40, S25 (1991) : 299–309. http://dx.doi.org/10.1002/qua.560400830.

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Richardson, Jeremy O., et Michael Thoss. « Communication : Nonadiabatic ring-polymer molecular dynamics ». Journal of Chemical Physics 139, n^o 3 (21 juillet 2013) : 031102. http://dx.doi.org/10.1063/1.4816124.

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Curchod, Basile F. E., et Todd J. Martínez. « Ab Initio Nonadiabatic Quantum Molecular Dynamics ». Chemical Reviews 118, n^o 7 (21 février 2018) : 3305–36. http://dx.doi.org/10.1021/acs.chemrev.7b00423.

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Dou, Wenjie, et Joseph E. Subotnik. « Nonadiabatic Molecular Dynamics at Metal Surfaces ». Journal of Physical Chemistry A 124, n^o 5 (9 janvier 2020) : 757–71. http://dx.doi.org/10.1021/acs.jpca.9b10698.

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de Carvalho, Felipe, Marine Bouduban, Basile Curchod et Ivano Tavernelli. « Nonadiabatic Molecular Dynamics Based on Trajectories ». Entropy 16, n^o 1 (27 décembre 2013) : 62–85. http://dx.doi.org/10.3390/e16010062.

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Nakamura, Hiroki, Shinkoh Nanbu, Yoshiaki Teranishi et 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.

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Zhao, Mei-Yu, Qing-Tian Meng, Ting-Xian Xie, Ke-Li Han et 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.

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Szabla, Rafał, Robert W. Góra et 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.

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Li Xiao-Ke et 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.

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Matsuoka, Takahide, et Kazuo Takatsuka. « Nonadiabatic electron wavepacket dynamics behind molecular autoionization ». Journal of Chemical Physics 148, n^o 1 (3 janvier 2018) : 014106. http://dx.doi.org/10.1063/1.5000293.

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Coker, D. F., et L. Xiao. « Methods for molecular dynamics with nonadiabatic transitions ». Journal of Chemical Physics 102, n^o 1 (janvier 1995) : 496–510. http://dx.doi.org/10.1063/1.469428.

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Runeson, Johan E., et Jeremy O. Richardson. « Spin-mapping approach for nonadiabatic molecular dynamics ». Journal of Chemical Physics 151, n^o 4 (28 juillet 2019) : 044119. http://dx.doi.org/10.1063/1.5100506.

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Chen, Feng, Kuniyuki Miwa et Michael Galperin. « Current-Induced Forces for Nonadiabatic Molecular Dynamics ». Journal of Physical Chemistry A 123, n^o 3 (24 octobre 2018) : 693–701. http://dx.doi.org/10.1021/acs.jpca.8b09251.

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Fedorov, Dmitry A., Stefan Seritan, B. Scott Fales, Todd J. Martínez et Benjamin G. Levine. « PySpawn : Software for Nonadiabatic Quantum Molecular Dynamics ». Journal of Chemical Theory and Computation 16, n^o 9 (20 juillet 2020) : 5485–98. http://dx.doi.org/10.1021/acs.jctc.0c00575.

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Ibele, Lea M., et Basile F. E. Curchod. « A molecular perspective on Tully models for nonadiabatic dynamics ». Physical Chemistry Chemical Physics 22, n^o 27 (2020) : 15183–96. http://dx.doi.org/10.1039/d0cp01353f.

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Akimov, Alexey V. « Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals ». Journal of Chemical Theory and Computation 12, n^o 12 (décembre 2016) : 5719–36. http://dx.doi.org/10.1021/acs.jctc.6b00955.

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Westermayr, Julia, Michael Gastegger, Maximilian F. S. J. Menger, Sebastian Mai, Leticia González et Philipp Marquetand. « Machine learning enables long time scale molecular photodynamics simulations ». Chemical Science 10, n^o 35 (2019) : 8100–8107. http://dx.doi.org/10.1039/c9sc01742a.

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18

Li, Wei, Yalan She, Andrey S. Vasenko et Oleg V. Prezhdo. « Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites ». Nanoscale 13, n^o 23 (2021) : 10239–65. http://dx.doi.org/10.1039/d1nr01990b.

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Atomistic details govern quantum dynamics of charge carriers in metal halide perovskites, which exhibit properties of solid state and molecular semiconductors, as revealed by time-domain density functional theory and nonadiabatic molecular dynamics.

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Seki, Yusuke, Toshiyuki Takayanagi et 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^o 21 (2017) : 13798–806. http://dx.doi.org/10.1039/c7cp00888k.

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Carlos Borin, Antonio, Sebastian Mai, Philipp Marquetand et Leticia González. « Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine ». Physical Chemistry Chemical Physics 19, n^o 8 (2017) : 5888–94. http://dx.doi.org/10.1039/c6cp07919a.

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Mukherjee, Saikat, Dmitry A. Fedorov et Sergey A. Varganov. « Modeling Spin-Crossover Dynamics ». Annual Review of Physical Chemistry 72, n^o 1 (20 avril 2021) : 515–40. http://dx.doi.org/10.1146/annurev-physchem-101419-012625.

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In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling spin-crossover transitions. First, we discuss different representations of electronic states employed in the grid-based and direct NAMD simulations. The nature of interstate couplings in different representations is highlighted, with the main focus on nonadiabatic and spin-orbit couplings. Second, we describe three NAMD methods that have been used to simulate spin-crossover dynamics, including trajectory surface hopping, ab initio multiple spawning, and multiconfiguration time-dependent Hartree. Some aspects of employing different electronic structure methods to obtain information about potential energy surfaces and interstate couplings for NAMD simulations are also discussed. Third, representative applications of NAMD to spin crossovers in molecular systems of different sizes and complexities are highlighted. Finally, we pose several fundamental questions related to spin-dependent processes. These questions should be possible to address with future methodological developments in NAMD.

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22

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 et 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^o 23 (2017) : 14924–36. http://dx.doi.org/10.1039/c7cp00492c.

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23

Bennett, Kochise, Markus Kowalewski, Jérémy R. Rouxel et Shaul Mukamel. « Monitoring molecular nonadiabatic dynamics with femtosecond X-ray diffraction ». Proceedings of the National Academy of Sciences 115, n^o 26 (11 juin 2018) : 6538–47. http://dx.doi.org/10.1073/pnas.1805335115.

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Ultrafast time-resolved X-ray scattering, made possible by free-electron laser sources, provides a wealth of information about electronic and nuclear dynamical processes in molecules. The technique provides stroboscopic snapshots of the time-dependent electronic charge density traditionally used in structure determination and reflects the interplay of elastic and inelastic processes, nonadiabatic dynamics, and electronic populations and coherences. The various contributions to ultrafast off-resonant diffraction from populations and coherences of molecules in crystals, in the gas phase, or from single molecules are surveyed for core-resonant and off-resonant diffraction. Single-molecule∝Nscaling and two-molecule∝N2scaling contributions, where N is the number of active molecules, are compared. Simulations are presented for the excited-state nonadiabatic dynamics of the electron harpooning at the avoided crossing in NaF. We show how a class of multiple diffraction signals from a single molecule can reveal charge-density fluctuations through multidimensional correlation functions of the charge density.

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Hanasaki, Kota, Manabu Kanno, Thomas A. Niehaus et Hirohiko Kono. « An efficient approximate algorithm for nonadiabatic molecular dynamics ». Journal of Chemical Physics 149, n^o 24 (28 décembre 2018) : 244117. http://dx.doi.org/10.1063/1.5046757.

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Stella, L., M. Meister, A. J. Fisher et A. P. Horsfield. « Robust nonadiabatic molecular dynamics for metals and insulators ». Journal of Chemical Physics 127, n^o 21 (7 décembre 2007) : 214104. http://dx.doi.org/10.1063/1.2801537.

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Bittner, Eric R., et Peter J. Rossky. « Decoherent histories and nonadiabatic quantum molecular dynamics simulations ». Journal of Chemical Physics 107, n^o 20 (22 novembre 1997) : 8611–18. http://dx.doi.org/10.1063/1.475013.

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Lezius, M., V. Blanchet, D. M. Rayner, D. M. Villeneuve, Albert Stolow et Misha Yu Ivanov. « Nonadiabatic Multielectron Dynamics in Strong Field Molecular Ionization ». Physical Review Letters 86, n^o 1 (1 janvier 2001) : 51–54. http://dx.doi.org/10.1103/physrevlett.86.51.

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28

Ramakrishna, S., et Tamar Seideman. « Dissipative dynamics of laser induced nonadiabatic molecular alignment ». Journal of Chemical Physics 124, n^o 3 (21 janvier 2006) : 034101. http://dx.doi.org/10.1063/1.2130708.

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29

Bandrauk, André D., et T. Tung Nguyen‐Dang. « Molecular dynamics in intense fields. III. Nonadiabatic effects ». Journal of Chemical Physics 83, n^o 6 (15 septembre 1985) : 2840–50. http://dx.doi.org/10.1063/1.449234.

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30

Nebgen, Ben, et Oleg V. Prezhdo. « Fragment Molecular Orbital Nonadiabatic Molecular Dynamics for Condensed Phase Systems ». Journal of Physical Chemistry A 120, n^o 36 (septembre 2016) : 7205–12. http://dx.doi.org/10.1021/acs.jpca.6b05607.

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31

Wu, Xiaoyan, Baopi Liu, Thomas Frauenheim, Sergei Tretiak, ChiYung Yam et Yu Zhang. « Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics ». Journal of Chemical Physics 157, n^o 21 (7 décembre 2022) : 214201. http://dx.doi.org/10.1063/5.0127435.

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Hot carriers generated from the decay of plasmon excitation can be harvested to drive a wide range of physical or chemical processes. However, their generation efficiency is limited by the concomitant phonon-induced relaxation processes by which the energy in excited carriers is transformed into heat. However, simulations of dynamics of nanoscale clusters are challenging due to the computational complexity involved. Here, we adopt our newly developed Trajectory Surface Hopping (TSH) nonadiabatic molecular dynamics algorithm to simulate plasmon relaxation in Au20 clusters, taking the atomistic details into account. The electronic properties are treated within the Linear Response Time-Dependent Tight-binding Density Functional Theory (LR-TDDFTB) framework. The relaxation of plasmon due to coupling to phonon modes in Au20 beyond the Born–Oppenheimer approximation is described by the TSH algorithm. The numerically efficient LR-TDDFTB method allows us to address a dense manifold of excited states to ensure the inclusion of plasmon excitation. Starting from the photoexcited plasmon states in Au20 cluster, we find that the time constant for relaxation from plasmon excited states to the lowest excited states is about 2.7 ps, mainly resulting from a stepwise decay process caused by low-frequency phonons of the Au20 cluster. Furthermore, our simulations show that the lifetime of the phonon-induced plasmon dephasing process is ∼10.4 fs and that such a swift process can be attributed to the strong nonadiabatic effect in small clusters. Our simulations demonstrate a detailed description of the dynamic processes in nanoclusters, including plasmon excitation, hot carrier generation from plasmon excitation dephasing, and the subsequent phonon-induced relaxation process.

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Lei, Yuli, Haibo Ma et Luis Vasquez. « Ab initio nonadiabatic dynamics of semiconductor materials via surface hopping method ». Chinese Journal of Chemical Physics 35, n^o 1 (février 2022) : 16–37. http://dx.doi.org/10.1063/1674-0068/cjcp2111247.

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Photoinduced carrier dynamic processes are without doubt the main driving force responsible for the efficient performance of semiconductor nano-materials in applications like photoconversion and photonics. Nevertheless, establishing theoretical insights into these processes is computationally challenging owing to the multiple factors involved in the processes, namely reaction rate, material surface area, material composition etc. Modelling of photoinduced carrier dynamic processes can be performed via nonadiabatic molecular dynamics (NA-MD) methods, which are methods specifically designed to solve the time-dependent Schrodinger equation with the inclusion of nonadiabatic couplings. Among NA-MD methods, surface hopping methods have been proven to be a mighty tool to mimic the competitive nonadiabatic processes in semiconductor nanomaterials, a worth noticing feature is its exceptional balance between accuracy and computational cost. Consequently, surface hopping is the method of choice for modelling ultrafast dynamics and more complex phenomena like charge separation in Janus transition metal dichalcogenides-based van der Waals heterojunction materials. Covering latest state-of-the-art numerical simulations along with experimental results in the field, this review aims to provide a basic understanding of the tight relation between semiconductor nanomaterials and the proper simulation of their properties via surface hopping methods. Special stress is put on emerging state-ot-the-art techniques. By highlighting the challenge imposed by new materials, we depict emerging creative approaches, including high-level electronic structure methods and NA-MD methods to model nonadiabatic systems with high complexity.

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Zeng, Huadong, Xiangyue Liu, Hong Zhang et Xinlu Cheng. « New theoretical insights into the photoinduced carrier transfer dynamics in WS2/WSe2 van der Waals heterostructures ». Physical Chemistry Chemical Physics 23, n^o 1 (2021) : 694–701. http://dx.doi.org/10.1039/d0cp04517a.

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Xu, Chao, Feng Long Gu et Chaoyuan Zhu. « Ultrafast intersystem crossing for nitrophenols : ab initio nonadiabatic molecular dynamics simulation ». Physical Chemistry Chemical Physics 20, n^o 8 (2018) : 5606–16. http://dx.doi.org/10.1039/c7cp08601f.

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Ultrafast intersystem crossing mechanisms for two p- and m-nitrophenol groups (PNP and MNP) have been investigated using ab initio nonadiabatic molecular dynamics simulations at the 6SA-CASSCF level of theory.

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Galparsoro, Oihana, Rémi Pétuya, Fabio Busnengo, Joseba Iñaki Juaristi, Cédric Crespos, Maite Alducin et Pascal Larregaray. « Hydrogen abstraction from metal surfaces : when electron–hole pair excitations strongly affect hot-atom recombination ». Physical Chemistry Chemical Physics 18, n^o 46 (2016) : 31378–83. http://dx.doi.org/10.1039/c6cp06222a.

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Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering.

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Takatsuka, Kazuo. « Quantum Chaos in the Dynamics of Molecules ». Entropy 25, n^o 1 (29 décembre 2022) : 63. http://dx.doi.org/10.3390/e25010063.

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Quantum chaos is reviewed from the viewpoint of “what is molecule?”, particularly placing emphasis on their dynamics. Molecules are composed of heavy nuclei and light electrons, and thereby the very basic molecular theory due to Born and Oppenheimer gives a view that quantum electronic states provide potential functions working on nuclei, which in turn are often treated classically or semiclassically. Therefore, the classic study of chaos in molecular science began with those nuclear dynamics particularly about the vibrational energy randomization within a molecule. Statistical laws in probabilities and rates of chemical reactions even for small molecules of several atoms are among the chemical phenomena requiring the notion of chaos. Particularly the dynamics behind unimolecular decomposition are referred to as Intra-molecular Vibrational energy Redistribution (IVR). Semiclassical mechanics is also one of the main research fields of quantum chaos. We herein demonstrate chaos that appears only in semiclassical and full quantum dynamics. A fundamental phenomenon possibly giving birth to quantum chaos is “bifurcation and merging” of quantum wavepackets, rather than “stretching and folding” of the baker’s transformation and the horseshoe map as a geometrical foundation of classical chaos. Such wavepacket bifurcation and merging are indeed experimentally measurable as we showed before in the series of studies on real-time probing of nonadiabatic chemical reactions. After tracking these aspects of molecular chaos, we will explore quantum chaos found in nonadiabatic electron wavepacket dynamics, which emerges in the realm far beyond the Born-Oppenheimer paradigm. In this class of chaos, we propose a notion of Intra-molecular Nonadiabatic Electronic Energy Redistribution (INEER), which is a consequence of the chaotic fluxes of electrons and energy within a molecule.

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37

Duke, Jessica Ryan, et 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.

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We present a mean field ring polymer molecular dynamics method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. Our approach involves calculating a transition state theory (TST) estimate to the rate using an exact path integral in discrete electronic states and continuous Cartesian nuclear coordinates. A dynamic recrossing correction to the TST rate is then obtained from real-time dynamics simulations using mean field ring polymer molecular dynamics. We employ two different reaction coordinates in our simulations and show that, despite the use of mean field dynamics, the use of an accurate dividing surface to compute TST rates allows us to achieve remarkable agreement with Fermi's golden rule rates for nonadiabatic ET in the normal regime of Marcus theory. Further, we show that using a reaction coordinate based on electronic state populations allows us to capture the turnover in rates for ET in the Marcus inverted regime.

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38

Chowdhury, Sutirtha N., et Pengfei Huo. « State dependent ring polymer molecular dynamics for investigating excited nonadiabatic dynamics ». Journal of Chemical Physics 150, n^o 24 (28 juin 2019) : 244102. http://dx.doi.org/10.1063/1.5096276.

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Seidu, Issaka, Simon P. Neville, Ryan J. MacDonell et 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^o 3 (2022) : 1345–54. http://dx.doi.org/10.1039/d1cp05085k.

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DOLTSINIS, NIKOS L., et DOMINIK MARX. « FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS ». Journal of Theoretical and Computational Chemistry 01, n^o 02 (octobre 2002) : 319–49. http://dx.doi.org/10.1142/s0219633602000257.

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Extensions of traditional molecular dynamics to excited electronic states and non-Born–Oppenheimer dynamics are reviewed focusing on applicability to chemical reactions of large molecules, possibly in condensed phases. The latter imposes restrictions on both the level of accuracy of the underlying electronic structure theory and the treatment of nonadiabaticity. This review, therefore, exclusively deals with ab initio "on the fly" molecular dynamics methods. For the same reason, mainly mixed quantum-classical approaches to nonadiabatic dynamics are considered.

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Burtsev, S., et R. Camassa. « Nonadiabatic dynamics of dark solitons ». Journal of the Optical Society of America B 14, n^o 7 (1 juillet 1997) : 1782. http://dx.doi.org/10.1364/josab.14.001782.

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Muuronen, Mikko, Shane M. Parker, Enrico Berardo, Alexander Le, Martijn A. Zwijnenburg et Filipp Furche. « Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles ». Chemical Science 8, n^o 3 (2017) : 2179–83. http://dx.doi.org/10.1039/c6sc04378j.

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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^o 01 (mars 2005) : 127–37. http://dx.doi.org/10.1142/s0219633605001386.

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Tunneling and nonadiabatic transition are the most important quantum mechanical effects in chemical dynamics. They are important not only for understanding the dynamics properly, but also for controlling molecular functions. The Zhu–Nakamura (ZN) theory can be combined with the quasi-classical trajectory method and with the IVR(Initial Value Representation)-type semiclassical theory to deal with large chemical systems. Laser control of molecular processes and control of molecular functions can also be realized by properly controlling nonadiabatic transitions. Furthermore, we have recently formulated an accurate theory for evaluating tunneling splitting and tunneling decay rate in multi-dimensional systems and also developed an efficient method to find caustics in multi-dimensional space. These methods combined with the ZN theory are expected to clarify various large scale chemical dynamics. This is a short review article on our recent activities mentioned above.

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Freixas, Victor M., Alexander J. White, Tammie Nelson, Huajing Song, Dmitry V. Makhov, Dmitrii Shalashilin, Sebastian Fernandez-Alberti et Sergei Tretiak. « Nonadiabatic Excited-State Molecular Dynamics Methodologies : Comparison and Convergence ». Journal of Physical Chemistry Letters 12, n^o 11 (17 mars 2021) : 2970–82. http://dx.doi.org/10.1021/acs.jpclett.1c00266.

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YANG, Jinlong. « Theoretical Simulation of Nonadiabatic Dynamics on Molecular Excited States ». Acta Physico-Chimica Sinica 35, n^o 1 (2019) : 13–14. http://dx.doi.org/10.3866/pku.whxb201805311.

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Wang, Bipeng, Weibin Chu, Alexandre Tkatchenko et Oleg V. Prezhdo. « Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks ». Journal of Physical Chemistry Letters 12, n^o 26 (25 juin 2021) : 6070–77. http://dx.doi.org/10.1021/acs.jpclett.1c01645.

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Calio, Paul B., Donald G. Truhlar et Laura Gagliardi. « Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory ». Journal of Chemical Theory and Computation 18, n^o 2 (14 janvier 2022) : 614–22. http://dx.doi.org/10.1021/acs.jctc.1c01048.

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Takatsuka, Kazuo. « Theory of molecular nonadiabatic electron dynamics in condensed phases ». Journal of Chemical Physics 147, n^o 17 (1 novembre 2017) : 174102. http://dx.doi.org/10.1063/1.4993240.

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Olsen, Thomas, et Jakob Schiøtz. « Memory effects in nonadiabatic molecular dynamics at metal surfaces ». Journal of Chemical Physics 133, n^o 13 (7 octobre 2010) : 134109. http://dx.doi.org/10.1063/1.3490247.

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Zhang, Yu, Linqiu Li, Sergei Tretiak et Tammie Nelson. « Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems ». Journal of Chemical Theory and Computation 16, n^o 4 (2 mars 2020) : 2053–64. http://dx.doi.org/10.1021/acs.jctc.9b00928.

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Articles de revues sur le sujet « Nonadiabatic molecular dynamics »

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