In this work we carefully investigate the relationship between computed data and experimental electronic spectra. To that end, we compare both vertical transition energies, <i>E</i><sub>V</sub>, and characteristic frequencies of the spectrum like the maximum, ν<sup>max</sup>, and the center of gravity, <i>M</i><sup>1</sup>, taking advantage of an analytical expression of <i>M</i><sup>1</sup> in terms of the parameters of the initial- and final-state potential energy surfaces. After pointing out that, for an accurate comparison, experimental spectra should be preliminarily mapped from wavelength to frequency domain and transformed to normalized lineshapes, we simulate the absorption and emission spectra of several prototypical chromophores, ...
International audienceThe analysis of the photoabsorption spectra of molecules shows that the band m...
The past decade has witnessed an increasing interaction between experiment and theory in the field o...
The past decade has witnessed an increasing interaction between experiment and theory in the field o...
Using a hierarchy of wave function methods, namely ADC(2), CC2, CCSD, CCSDR(3), and CC3, we investig...
Using a hierarchy of wave function methods, namely ADC(2), CC2, CCSD, CCSDR(3), and CC3, we investig...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
Ideally, the cataloguing of spectroscopic linelists would not demand laborious and expensive experim...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
The precision and accuracy of theoretical vertical ionization potential calculations has improved ...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
International audienceThe analysis of the photoabsorption spectra of molecules shows that the band m...
In this experiment, you probe the quantized nature of molecular electronic states. In contrast to th...
International audienceThe analysis of the photoabsorption spectra of molecules shows that the band m...
International audienceThe analysis of the photoabsorption spectra of molecules shows that the band m...
The past decade has witnessed an increasing interaction between experiment and theory in the field o...
The past decade has witnessed an increasing interaction between experiment and theory in the field o...
Using a hierarchy of wave function methods, namely ADC(2), CC2, CCSD, CCSDR(3), and CC3, we investig...
Using a hierarchy of wave function methods, namely ADC(2), CC2, CCSD, CCSDR(3), and CC3, we investig...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
Ideally, the cataloguing of spectroscopic linelists would not demand laborious and expensive experim...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
The precision and accuracy of theoretical vertical ionization potential calculations has improved ...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
This study proposes a quantitative and qualitative comparison of two popular metrics used for time-d...
International audienceThe analysis of the photoabsorption spectra of molecules shows that the band m...
In this experiment, you probe the quantized nature of molecular electronic states. In contrast to th...
International audienceThe analysis of the photoabsorption spectra of molecules shows that the band m...
International audienceThe analysis of the photoabsorption spectra of molecules shows that the band m...
The past decade has witnessed an increasing interaction between experiment and theory in the field o...
The past decade has witnessed an increasing interaction between experiment and theory in the field o...