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Hybrid Complex Pola...
Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments
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- Rinkevicius, Zilvinas (författare)
- KTH,Teoretisk kemi och biologi,SeRC - Swedish e-Science Research Centre,KTH Royal Institute Technology, Sweden
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- Sandberg, Jaime A. R. (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden
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- Li, Xin (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden
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- Linares, Mathieu (författare)
- Linköpings universitet,Teoretisk kemi,Tekniska fakulteten
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- Norman, Patrick (författare)
- Linköpings universitet,Teoretisk kemi,Tekniska fakulteten
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden
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(creator_code:org_t)
- 2016-05-11
- 2016
- Engelska.
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 12:6, s. 2661-2667
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- We introduce a hybrid complex polarization propagator/molecular mechanics method for the calculation of near-resonant and resonant response properties of molecules in heterogeneous environments, which consist of a metallic surface, or nanoparticle, and a solvent. The applicability and performance of the method is demonstrated by computations of linear absorption spectra of p-nitroaniline physisorbed at a gold/dimethyl sulfoxide interface in the UV/vis and near carbon-K-edge regions of the spectrum. It is shown that the shift of absorption cross-section induced by the heterogeneous environment varies significantly depending on the nature,of the excited states encountered in the targeted frequency region as' well as on the actual size of the resonant frequencies, and that the solvent component of the heterogeneous environment is responsible for the major part of the environmental shift, especially in the higher frequency range of the carbon K-edge region.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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