<p>Input and output files for study of vibrational frequencies of sulfur allotropes. All-electron open-shell calculations with FHI-aims within density-functional theory (DFT) with a range of DFT exchange-correlation functionals.</p
A comparison of several density functional methods for calculating vibrational frequencies is report...
The results are given of d. functional calcns., including relativistic effects, for S adsorption on ...
The application of classical molecular dynamics simulations to the study of metalloenzymes has been ...
<p>Summary of frequency data from all-electron DFT calculations with FHI-aims. The species are a set...
Supporting information for equilibrium modelling of sulfur vapours. Includes calculated frequencies,...
Density functional calculations have been performed for ring isomers of sulfur with up to 18 atoms, ...
Harmonic vibrational frequencies of several small organic molecules which were used to validate the ...
Comparison of the observed and calculated vibrational frequencies of all-trans-octatetraene indicate...
The initial geometrical structures and relative stability of silicon-sulfur clusters(SiS2)(n)(-) (n=...
The density functional theory (DFT) has been used to solve the SchrÄodinger equation. The computer p...
Density functional theory calculations are used to study structural, electronic, and vibrational pro...
Density functional theory calculations are used to study structural, electronic, and vibrational pro...
The possible geometrical structures and relative stability of silicon-sulfur clusters (SiS2) (n = 1-...
The research outlined in this dissertation focuses on understanding the role of metal-sulfur interac...
The performance of the exchange-correlation density functional HCTH has been assessed using a benchm...
A comparison of several density functional methods for calculating vibrational frequencies is report...
The results are given of d. functional calcns., including relativistic effects, for S adsorption on ...
The application of classical molecular dynamics simulations to the study of metalloenzymes has been ...
<p>Summary of frequency data from all-electron DFT calculations with FHI-aims. The species are a set...
Supporting information for equilibrium modelling of sulfur vapours. Includes calculated frequencies,...
Density functional calculations have been performed for ring isomers of sulfur with up to 18 atoms, ...
Harmonic vibrational frequencies of several small organic molecules which were used to validate the ...
Comparison of the observed and calculated vibrational frequencies of all-trans-octatetraene indicate...
The initial geometrical structures and relative stability of silicon-sulfur clusters(SiS2)(n)(-) (n=...
The density functional theory (DFT) has been used to solve the SchrÄodinger equation. The computer p...
Density functional theory calculations are used to study structural, electronic, and vibrational pro...
Density functional theory calculations are used to study structural, electronic, and vibrational pro...
The possible geometrical structures and relative stability of silicon-sulfur clusters (SiS2) (n = 1-...
The research outlined in this dissertation focuses on understanding the role of metal-sulfur interac...
The performance of the exchange-correlation density functional HCTH has been assessed using a benchm...
A comparison of several density functional methods for calculating vibrational frequencies is report...
The results are given of d. functional calcns., including relativistic effects, for S adsorption on ...
The application of classical molecular dynamics simulations to the study of metalloenzymes has been ...
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