Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species-Reference-Cited by-同舟云学术

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Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species

Published:2014-08-28 Issue:26 Volume:35 Page:1921-1929
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Matanović Ivana¹²,Atanassov Plamen¹,Kiefer Boris³,Garzon Fernando H.⁴,Henson Neil J.²

Affiliation:

1. Department of Chemical and Nuclear Engineering; Center for Emerging Technologies, University of New Mexico; Albuquerque New Mexico 87131

2. Theoretical Division; Los Alamos National Laboratory; Los Alamos New Mexico 87545

3. Department of Physics; New Mexico State University; Las Cruces New Mexico

4. Material Physics and Application Division; Los Alamos National Laboratory; Los Alamos New Mexico 87545

Funder

LDRD-DR

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference58 articles.

1. Dinitrogen Dissociation on an Isolated Surface Tantalum Atom

2. Electro-reduction of nitrogen on molybdenum nitride: structure, energetics, and vibrational spectra from DFT

3. Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

4. Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules

5. Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Correlations between Synthesis and Performance of Fe-Based PGM-Free Catalysts in Acidic and Alkaline Media: Evolution of Surface Chemistry and Morphology;ACS Applied Energy Materials;2019-07-08

2. Understanding PGM-free catalysts by linking density functional theory calculations and structural analysis: Perspectives and challenges;Current Opinion in Electrochemistry;2018-06

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