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X Demographics
Mendeley readers
Attention Score in Context
| Title |
Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code
|
|---|---|
| Published in |
Frontiers in Chemistry, March 2018
|
| DOI | 10.3389/fchem.2018.00070 |
| Pubmed ID | |
| Authors |
Juan P. Marcolongo, Ari Zeida, Jonathan A. Semelak, Nicolás O. Foglia, Uriel N. Morzan, Dario A. Estrin, Mariano C. González Lebrero, Damián A. Scherlis |
| Abstract |
In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecular dynamics engines. This code has been thoroughly optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing for an exhaustive sampling of the configurational space. Selected examples are presented for the description of chemical reactivity in terms of free energy profiles, and also for the computation of optical properties, such as vibrational and electronic spectra in solvent and protein environments. |
X Demographics
The data shown below were collected from the profiles of 3 X users who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Chile | 1 | 33% |
| Switzerland | 1 | 33% |
| Unknown | 1 | 33% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Scientists | 2 | 67% |
| Members of the public | 1 | 33% |
Mendeley readers
The data shown below were compiled from readership statistics for 30 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 30 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 6 | 20% |
| Student > Bachelor | 4 | 13% |
| Student > Ph. D. Student | 2 | 7% |
| Student > Master | 2 | 7% |
| Professor | 1 | 3% |
| Other | 3 | 10% |
| Unknown | 12 | 40% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 15 | 50% |
| Medicine and Dentistry | 1 | 3% |
| Physics and Astronomy | 1 | 3% |
| Neuroscience | 1 | 3% |
| Engineering | 1 | 3% |
| Other | 0 | 0% |
| Unknown | 11 | 37% |
Attention Score in Context
This research output has an Altmetric Attention Score of 2. 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 17 September 2020.
All research outputs
#14,841,915
of 23,028,364 outputs
Outputs from Frontiers in Chemistry
#1,177
of 6,010 outputs
Outputs of similar age
#198,673
of 332,402 outputs
Outputs of similar age from Frontiers in Chemistry
#31
of 129 outputs
Altmetric has tracked 23,028,364 research outputs across all sources so far. This one is in the 34th percentile – i.e., 34% of other outputs scored the same or lower than it.
So far Altmetric has tracked 6,010 research outputs from this source. They receive a mean Attention Score of 2.0. This one has done well, scoring higher than 80% of its peers.
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 332,402 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 39th percentile – i.e., 39% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 129 others from the same source and published within six weeks on either side of this one. This one has done well, scoring higher than 75% of its contemporaries.