Gas Exclusion Zones in Type II Porous Liquids

The input and output files related to the calculations and simulations carried out for the work entitled "Gas Exclusion Zones in Type II Porous Liquids" are loaded in this repository. DFT-inputs-opt-geometries: Input files for Gaussian calculations and optimazed geometries of the Noria-CO2 complexes evaluated by DFT. Unbias-DMs: Input (.mdp, .itp and .top file) and output (.gro and .edr) files of the free molecular dynamics. Umbrella-files: mdp files for equilibration and production and initial configurations employed for each window.

Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2024-12-27
DOI
https://doi.org/10.5281/zenodo.14560136
Primary Topic
Chemical and Physical Studies
Type
article
Field-Weighted Citation Impact
0.00
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article

Gas Exclusion Zones in Type II Porous Liquids

Zenodo (CERN European Organization for Nuclear Research)
Chemical and Physical Studies
article

Gas Exclusion Zones in Type II Porous Liquids

article en

Abstract

The input and output files related to the calculations and simulations carried out for the work entitled "Gas Exclusion Zones in Type II Porous Liquids" are loaded in this repository. DFT-inputs-opt-geometries: Input files for Gaussian calculations and optimazed geometries of the Noria-CO2 complexes evaluated by DFT. Unbias-DMs: Input (.mdp, .itp and .top file) and output (.gro and .edr) files of the free molecular dynamics. Umbrella-files: mdp files for equilibration and production and initial configurations employed for each window.

Zenodo (CERN European Organization for Nuclear Research)
Openalex Percentile: Top 79%
Chemical and Physical Studies
DOIOpen Access PDFOpenAlex
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Gas Exclusion Zones in Type II Porous Liquids · Zenodo (CERN European Organization for Nuclear Research) (2024) | TGRS Research Map | TGRS