Concepedia

Vibrational spectroscopy study and ab initio calculation on ZnMoO4 system

J.G. da Silva Filho, Gilberto D. Saraiva, A.J. Ramiro de Castro, V.O. Sousa Neto, Aldilene Saraiva-Souza, C.B. Silva, J.A. Lima, Alexandre Magno Rodrigues Teixeira, Paulo Freire, Waldeci Paraguassu,

Journal of Molecular Structure · 2020 · 18 citations · 45 references

DOI

Concepts

References

45

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

, , +17

Self-interaction correction to density-functional approximations for many-electron systems

John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.8K citations · Full text

, , +16

Phonons and related crystal properties from density-functional perturbation theory

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso et al. · Reviews of Modern Physics · 2001 · 9.8K citations · Full text

, , +17

Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N,N-dimethylthiocarbamate

G. Keresztury, S. Holly, G. Besenyei et al. · Spectrochimica Acta Part A Molecular Spectroscopy · 1993 · 918 citations

, , +17