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Implementation of INDO/SCI with COSMO Implicit Solvation and Benchmarking for Solvatochromic Shifts

Overview of attention for article published in Journal of Physical Chemistry A, December 2016
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Article details
Title
Implementation of INDO/SCI with COSMO Implicit Solvation and Benchmarking for Solvatochromic Shifts
Published in
Journal of Physical Chemistry A, December 2016
DOI 10.1021/acs.jpca.6b10487
Pubmed ID
Authors
Abstract

Accurate and rapid quantum mechanical prediction of solvatochromic shifts, particularly in systems where charge transfer plays a significant role, is important for many aspects of molecular and material design. Although the semiempirical INDO/SCI approach is computationally efficient and performs well for charge-transfer states, the availability of implicit solvent approaches has been limited. Here, we implement the COSMO solvent model with a perturbative state-specific correction to the excited-state energies with the INDO/SCI method. We show that for a series of prototypical π-conjugated molecules, our newly implemented INDO/SCI/COSMO model yields more accurate absorption energies and comparably accurate solvatochromic shifts to those computed using TD-ωB97XD and CIS with COSMO solvation at a substantially lower computational cost.

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X Demographics

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 demographics

Mendeley demographics

The data shown below were compiled from readership statistics for 13 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Geographical breakdown
Country Count As %
Unknown 13 100%

Demographic breakdown

Readers by professional status
Readers by professional status Count As %
Researcher 5 38%
Student > Ph. D. Student 4 31%
Student > Doctoral Student 1 8%
Professor 1 8%
Student > Master 1 8%
Other 0 0%
Unknown 1 8%
Readers by discipline
Readers by discipline Count As %
Chemistry 8 62%
Biochemistry, Genetics and Molecular Biology 1 8%
Agricultural and Biological Sciences 1 8%
Neuroscience 1 8%
Engineering 1 8%
Other 0 0%
Unknown 1 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 07 December 2016.
All research outputs
#28,604,603
of 34,364,397 outputs
Outputs from Journal of Physical Chemistry A
#7,627
of 12,168 outputs
Outputs of similar age
#362,357
of 457,741 outputs
Outputs of similar age from Journal of Physical Chemistry A
#82
of 223 outputs
Altmetric has tracked 34,364,397 research outputs across all sources so far. This one is in the 9th percentile – i.e., 9% of other outputs scored the same or lower than it.
So far Altmetric has tracked 12,168 research outputs from this source. They receive a mean Attention Score of 2.7. This one is in the 3rd percentile – i.e., 3% 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 457,741 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 11th percentile – i.e., 11% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 223 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.