English
norskBlar i forfatter "List, Nanna Holmgaard"
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An averaged polarizable potential for multiscale modeling in phospholipid membranes
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-03)A set of average atom-centered charges and polarizabilities has been developed for three types of phospholipids for use in polarizable embedding calculations. The lipids investigated are 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, and 1-palmitoyl-2-oleoyl-sn-glycerol-3-phospho-L-serine given their common use both in experimental and computational ... -
Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties
(Journal article; Tidsskriftartikkel, 2016-03-03)We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use ... -
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 ... -
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 ... -
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 response theory with polarizable embedding: multiphoton absorption in biomolecular systems
(Journal article; Tidsskriftartikkel; Peer reviewed, 2016-09-19)We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree–Fock and Kohn–Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules ...
