qvasp: A flexible toolkit for VASP users in materials simulations-Reference-Cited by-同舟云学术

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qvasp: A flexible toolkit for VASP users in materials simulations

Published:2020-12 Issue: Volume:257 Page:107535
ISSN:0010-4655
Container-title:Computer Physics Communications
language:en
Short-container-title:Computer Physics Communications

Author:

Yi Wencai^ORCID,Tang Gang^ORCID,Chen Xin,Yang Bingchao,Liu Xiaobing

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shandong Province, China

Project of Introduction and Cultivation for Young Innovative Talents in Colleges and Universities of Shandong Province, China

Publisher

Elsevier BV

Subject

General Physics and Astronomy,Hardware and Architecture

Reference51 articles.

1. NO dissociation and reduction by H 2 on Pd(1 1 1): A first-principles study

2. Ni anchored C2N monolayers as low-cost and efficient catalysts for hydrogen production from formic acid

3. Molybdenum carbide catalysed hydrogen production from formic acid – A density functional theory study

4. Methanol synthesis from CO2 hydrogenation over a Pd4/In2O3 model catalyst: A combined DFT and kinetic study

5. A novel two-dimensional δ-InP3 monolayer with high stability, tunable bandgap, high carrier mobility, and gas sensing of NO2

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