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VASP ELFCAR output, MATLAB graphics
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2017-06-19
相关数据集
Paving the Way for the Molecular-Level Design of Adsorbents for Carbon Capture: A Quantum-Chemical Investigation of the Adsorption of CO 2 and N 2 on Pure-Silica Chabazite
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The Question of Aromaticity in Open-Shell Cations and Anions as Ion-Radical Offsprings of Polycyclic Aromatic and Antiaromatic Hydrocarbons
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ORCA [Neese, 2012] v3.0.3 input (.txt) and output (.out) for an UPBE [Perdew et al., 1996] computation with RI approximation and Kollmar's DIIS SCF convergence method [1996] on the EBEWOX (Cryptand(2.
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Computational data_DT_2024
This folder contains all the raw files used for the computational DFT and TD-DFT calculations presented in the manuscript.
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A Systematic Search for the Adsorption Motif of All Stereoisomers of Propylene Glycol on a Palladium(111) Surface for Fuel Cell Applications
Small organic molecules have been shown to produce sufficient power densities allowing them to be environmentally friendly renewable fuel sources and an important part of fuel cell research. Affiliate
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