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1139 related items for PubMed ID: 18433187

  • 1. Nonadiabatic electron wavepacket dynamics of molecules in an intense optical field: an ab initio electronic state study.
    Yonehara T, Takatsuka K.
    J Chem Phys; 2008 Apr 21; 128(15):154104. PubMed ID: 18433187
    [Abstract] [Full Text] [Related]

  • 2. Non-Born-Oppenheimer quantum chemistry on the fly with continuous path branching due to nonadiabatic and intense optical interactions.
    Yonehara T, Takatsuka K.
    J Chem Phys; 2010 Jun 28; 132(24):244102. PubMed ID: 20590176
    [Abstract] [Full Text] [Related]

  • 3. Quantum fluctuation of electronic wave-packet dynamics coupled with classical nuclear motions.
    Amano M, Takatsuka K.
    J Chem Phys; 2005 Feb 22; 122(8):84113. PubMed ID: 15836026
    [Abstract] [Full Text] [Related]

  • 4. Generalization of classical mechanics for nuclear motions on nonadiabatically coupled potential energy surfaces in chemical reactions.
    Takatsuka K.
    J Phys Chem A; 2007 Oct 18; 111(41):10196-204. PubMed ID: 17676718
    [Abstract] [Full Text] [Related]

  • 5. Non-Born-Oppenheimer electronic and nuclear wavepacket dynamics.
    Yonehara T, Takahashi S, Takatsuka K.
    J Chem Phys; 2009 Jun 07; 130(21):214113. PubMed ID: 19508062
    [Abstract] [Full Text] [Related]

  • 6. Nonadiabatic chemical dynamics in an intense laser field: electronic wave packet coupled with classical nuclear motions.
    Yagi K, Takatsuka K.
    J Chem Phys; 2005 Dec 08; 123(22):224103. PubMed ID: 16375466
    [Abstract] [Full Text] [Related]

  • 7. Exploring dynamical electron theory beyond the Born-Oppenheimer framework: from chemical reactivity to non-adiabatically coupled electronic and nuclear wavepackets on-the-fly under laser field.
    Takatsuka K, Yonehara T.
    Phys Chem Chem Phys; 2011 Mar 21; 13(11):4987-5016. PubMed ID: 21321712
    [Abstract] [Full Text] [Related]

  • 8. Phase-space averaging and natural branching of nuclear paths for nonadiabatic electron wavepacket dynamics.
    Yonehara T, Takatsuka K.
    J Chem Phys; 2008 Oct 07; 129(13):134109. PubMed ID: 19045080
    [Abstract] [Full Text] [Related]

  • 9. Semiclassical description of electronically nonadiabatic dynamics via the initial value representation.
    Ananth N, Venkataraman C, Miller WH.
    J Chem Phys; 2007 Aug 28; 127(8):084114. PubMed ID: 17764236
    [Abstract] [Full Text] [Related]

  • 10. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.
    Sumner I, Iyengar SS.
    J Phys Chem A; 2007 Oct 18; 111(41):10313-24. PubMed ID: 17894476
    [Abstract] [Full Text] [Related]

  • 11. Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: a description in terms of numerical orbital functions.
    Kato T, Kono H.
    J Chem Phys; 2008 May 14; 128(18):184102. PubMed ID: 18532794
    [Abstract] [Full Text] [Related]

  • 12. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.
    Sumner I, Iyengar SS.
    J Chem Phys; 2008 Aug 07; 129(5):054109. PubMed ID: 18698890
    [Abstract] [Full Text] [Related]

  • 13. Molecular dynamics with time dependent quantum Monte Carlo.
    Christov IP.
    J Chem Phys; 2008 Dec 07; 129(21):214107. PubMed ID: 19063544
    [Abstract] [Full Text] [Related]

  • 14. Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: momentum representation, coupled electron-nuclear dynamics, and external fields.
    Pacheco AB, Iyengar SS.
    J Chem Phys; 2011 Feb 21; 134(7):074107. PubMed ID: 21341828
    [Abstract] [Full Text] [Related]

  • 15. Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence.
    Bedard-Hearn MJ, Larsen RE, Schwartz BJ.
    J Chem Phys; 2005 Dec 15; 123(23):234106. PubMed ID: 16392913
    [Abstract] [Full Text] [Related]

  • 16. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ, Larsen RE, Schwartz BJ.
    J Chem Phys; 2008 Oct 28; 129(16):164505. PubMed ID: 19045282
    [Abstract] [Full Text] [Related]

  • 17. Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.
    Li X, Iyengar SS.
    J Chem Phys; 2010 Nov 14; 133(18):184105. PubMed ID: 21073211
    [Abstract] [Full Text] [Related]

  • 18. Theory of diatomic molecules in an external electromagnetic field from first quantum mechanical principles.
    Sindelka M, Moiseyev N.
    J Phys Chem A; 2006 Apr 27; 110(16):5561-71. PubMed ID: 16623490
    [Abstract] [Full Text] [Related]

  • 19. Time-dependent multiconfiguration theory for describing molecular dynamics in diatomic-like molecules.
    Kato T, Yamanouchi K.
    J Chem Phys; 2009 Oct 28; 131(16):164118. PubMed ID: 19894938
    [Abstract] [Full Text] [Related]

  • 20. Path integral formulation for quantum nonadiabatic dynamics and the mixed quantum classical limit.
    Krishna V.
    J Chem Phys; 2007 Apr 07; 126(13):134107. PubMed ID: 17430016
    [Abstract] [Full Text] [Related]

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