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Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

Overview of attention for article published in Journal of Chemical Theory and Computation, February 2014
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Title
Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method
Published in
Journal of Chemical Theory and Computation, February 2014
DOI 10.1021/ct400946k
Pubmed ID
Authors

Morten N. Pedersen, Erik D. Hedegård, Jógvan Magnus H. Olsen, Joanna Kauczor, Patrick Norman, Jacob Kongsted

Abstract

We present a combination of the polarizable embedding (PE) scheme with the complex polarization propagator (CPP) method with the aim of calculating response properties including relaxation for large and complex systems. This new approach, termed PE-CPP, will benefit from the highly advanced description of the environmental electrostatic potential and polarization in the PE method as well as the treatment of near-resonant effects in the CPP approach. The PE-CPP model has been implemented in a Kohn-Sham density functional theory approach, and we present pilot calculations exemplifying the implementation for the UV/vis and carbon K-edge X-ray absorption spectra of the protein plastocyanin. Furthermore, technical details associated with a PE-CPP calculation are discussed.

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X Demographics

The data shown below were collected from the profile of 1 X user who shared this research output. Click here to find out more about how the information was compiled.
Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 37 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 37 100%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 12 32%
Researcher 9 24%
Professor 3 8%
Professor > Associate Professor 2 5%
Student > Master 2 5%
Other 3 8%
Unknown 6 16%
Readers by discipline Count As %
Chemistry 29 78%
Physics and Astronomy 3 8%
Agricultural and Biological Sciences 1 3%
Engineering 1 3%
Unknown 3 8%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 05 February 2014.
All research outputs
#20,219,902
of 22,743,667 outputs
Outputs from Journal of Chemical Theory and Computation
#5,991
of 6,712 outputs
Outputs of similar age
#265,605
of 307,208 outputs
Outputs of similar age from Journal of Chemical Theory and Computation
#70
of 134 outputs
Altmetric has tracked 22,743,667 research outputs across all sources so far. This one is in the 1st percentile – i.e., 1% of other outputs scored the same or lower than it.
So far Altmetric has tracked 6,712 research outputs from this source. They receive a mean Attention Score of 3.9. This one is in the 1st percentile – i.e., 1% of its peers scored the same or lower than it.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 307,208 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 1st percentile – i.e., 1% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 134 others from the same source and published within six weeks on either side of this one. This one is in the 1st percentile – i.e., 1% of its contemporaries scored the same or lower than it.