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  • We summarized our developments of quasiparticle approaches for calculating 2D-IR spectra of e.g. liquid water, amylophybrils, and organic solute-solvent complexes. Two approaches molecular dynamics (MD-NEE) and phenomenologic stochastic models (SNEE) for modelling Hamiltonian fluctuations are revviewed. In the present paper, we generalized previous contributions into the unified approach which includes both MD-NEE and SNEE (previously treated quite separately) as special cases.
  • We summarized our developments of quasiparticle approaches for calculating 2D-IR spectra of e.g. liquid water, amylophybrils, and organic solute-solvent complexes. Two approaches molecular dynamics (MD-NEE) and phenomenologic stochastic models (SNEE) for modelling Hamiltonian fluctuations are revviewed. In the present paper, we generalized previous contributions into the unified approach which includes both MD-NEE and SNEE (previously treated quite separately) as special cases. (en)
Title
  • Quasi-Particle Approach to 2D IR Spectra of Vibrational Excitons in Biomolecules; Molecular Dynamics versus Stochastic Simulation Protocols
  • Quasi-Particle Approach to 2D IR Spectra of Vibrational Excitons in Biomolecules; Molecular Dynamics versus Stochastic Simulation Protocols (en)
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  • Quasi-Particle Approach to 2D IR Spectra of Vibrational Excitons in Biomolecules; Molecular Dynamics versus Stochastic Simulation Protocols
  • Quasi-Particle Approach to 2D IR Spectra of Vibrational Excitons in Biomolecules; Molecular Dynamics versus Stochastic Simulation Protocols (en)
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  • RIV/00216208:11320/13:10190122!RIV14-GA0-11320___
http://linked.open...avai/riv/aktivita
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  • I, P(GAP205/10/0989)
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 101245
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  • RIV/00216208:11320/13:10190122
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  • molecular dynamics; stochastic quantum dynamics; infrared spectroscopy; 2D spectroscopy (en)
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  • [FF7909BC45AE]
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  • Boca Ranton, USA
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  • Neuveden
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  • Ultrafast Infrared Vibrational Spectroscopy
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  • Mukamel, Shaul
  • Šanda, František
  • Cyril, Falvo
number of pages
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  • CRC Press, Taylor & Francis Group
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  • 978-1-4665-1013-5
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  • 11320
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