English
norskBlar i forfatter "Beerepoot, Maarten T. P."
Viser treff 1-8 av 8
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Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP
(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 ... -
Calculating molecular properties in realistic environments
(Doctoral thesis; Doktorgradsavhandling, 2016-05-13)This thesis focuses on how absorption properties of molecules are influenced by their environment and how this can be calculated accurately. Calculations have been performed with a polarizable embedding (PE) multiscale model. The environment is described classically by charges and electric multipoles for the permanent electrostatics and polarizabilities for polarization interactions. Density-functional ... -
Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model
(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
(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
(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
(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
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
Spillbasert læring: motivasjon for å ta i bruk ny teknologi
(Conference object; Konferansebidrag, 2023-03)Spillbasert læring bruker prinsipper fra spill for å engasjere og motivere studenter i sin læring. I kombinasjon med innsikter om effektive læringsstrategier kan spillbaserte læringsressurser sikre både motivasjon til å lære og en effektiv læringsprosess. En forutsetning for å lykkes med introduksjon av ny teknologi generelt og spillbaserte læringsressurser spesifikt er at teknologien aksepteres av ...
