Blar i forfatter Artikler, rapporter og annet (kjemi) "Beerepoot, Maarten T. P."

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    • Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP 

      Beerepoot, Maarten T. P.; Friese, Daniel Henrik; List, Nanna Holmgaard; Kongsted, Jacob; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-06-25)
      We investigate the performance of CC2 and TDDFT/CAM-B3LYP for the calculation of two-photon absorption (TPA) strengths and cross sections and contrast our results to a recent coupled cluster equation-of-motion (EOM-EE-CCSD) benchmark study [K. D. Nanda and A. I. Krylov, J. Chem. Phys., 2015, 142, 064118]. In particular, we investigate whether CC2 TPA strengths are significantly overestimated compared ...

    • Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model 

      Dundas, Karen Oda Hjorth Minde; Beerepoot, Maarten T. P.; Ringholm, Magnus; Reine, Simen Sommerfelt; Bast, Radovan; List, Nanna Holmgaard; Kongsted, Jacob; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-05-19)
      We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the theory for the calculation of analytic second-order geometric derivatives of molecular energies and first-order geometric derivatives of electric dipole moments and dipole–dipole ...

    • Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein 

      Beerepoot, Maarten T. P.; Friese, Daniel Henrik; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
      We present a quantum chemical study of the two-photon absorption (TPA) properties of yellow fluorescent protein (YFP), a mutant of the extensively studied green fluorescent protein. The aromatic chromophore of YFP has a π-stacking interaction with the aromatic ring of a tyrosine residue (Tyr203) in a parallel-displaced structure with a distance of about 3.4 Å. We study the TPA spectrum of the ...

    • Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone 

      List, Nanna Holmgaard; Beerepoot, Maarten T. P.; Olsen, Jógvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-01-21)
      We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density ...

    • Open-ended recursive approach for the calculation of multiphoton absorption matrix elements 

      Friese, Daniel Henrik; Beerepoot, Maarten T. P.; Ringholm, Magnus; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-02-11)
      We present an implementation of single residues for response functions to arbitrary order using a recursive approach. Explicit expressions in terms of density-matrix-based response theory for the single residues of the linear, quadratic, cubic, and quartic response functions are also presented. These residues correspond to one-, two-, three- and four-photon transition matrix elements. The newly ...

    • Rotational averaging of multiphoton absorption cross sections 

      Friese, Daniel Henrik; Beerepoot, Maarten T. P.; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)