Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2018.08.030
Abstract: Abstract Quantum dynamics simulations, with the Multiconfigurational Time Dependent Hartree method, are used to assign the very broad absorption spectrum of Cytosine in gas phase and study the relation between spectral features and the ultrafast… read more here.
Keywords: absorption; ultrafast internal; absorption spectrum; cytosine gas ... See more keywords
Infrared absorption spectrum of phenanthrene in an argon matrix
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.09.023
Abstract: Abstract The far-to-mid infrared absorption spectrum of phenanthrene (C14H10) has been measured in an argon matrix at 5 K. Thirty-two fundamental bands have been observed; one is detected for the first time (ν54) and eight are… read more here.
Keywords: absorption spectrum; argon matrix; first time; infrared absorption ... See more keywords
Electron-vibrational coupling on the absorption spectrum of dithienyl-diketopyrrolopyrrole dye
Sign Up to like & getrecommendations! Published in 2021 at "Dyes and Pigments"
DOI: 10.1016/j.dyepig.2021.109140
Abstract: Abstract The S 1 ← S 0 electronic spectrum of DPP2T in a chloroform solution was investigated using the vertical gradient (VG) and adiabatic shift (AS) models, which were compared with experimental results. The solvent… read more here.
Keywords: vibrational coupling; electron vibrational; spectrum dithienyl; spectrum ... See more keywords
Effect of N impurity on the electronic structure and absorption spectrum of Ba2SiO4:Eu2+ phosphor
Sign Up to like & getrecommendations! Published in 2017 at "Optik"
DOI: 10.1016/j.ijleo.2017.01.023
Abstract: Abstract The influence of N impurity on the electronic properties and absorption spectra of Ba 2 SiO 4 :Eu 2+ is studied. It is found that N atoms doping provide many states near the Femi… read more here.
Keywords: impurity electronic; absorption spectrum; effect impurity;
The methane absorption spectrum near 1.73 µm (5695–5850 cm−1): Empirical line lists at 80 K and 296 K and rovibrational assignments
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Quantitative Spectroscopy and Radiative Transfer"
DOI: 10.1016/j.jqsrt.2018.04.007
Abstract: Abstract The methane absorption spectrum is studied at 297 K and 80 K in the center of the Tetradecad between 5695 and 5850 cm−1. The spectra are recorded by differential absorption spectroscopy (DAS) with a noise equivalent… read more here.
Keywords: absorption; absorption spectrum; line; methane absorption ... See more keywords
The absorption spectrum of acetylene near 1 µm (9280–10,740 cm-1) (II): Line intensities
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Quantitative Spectroscopy and Radiative Transfer"
DOI: 10.1016/j.jqsrt.2018.04.025
Abstract: Abstract In a companion paper, rovibrational assignments of acetylene in the 9280–10,740 cm–1 region were extended on the basis of a long path absorption spectrum recorded by Fourier-transform spectroscopy. Thirty-three and seven bands of 12C2H2 and… read more here.
Keywords: absorption spectrum; line; line list; acetylene ... See more keywords
Optical absorption spectrum and electronic structure of multiferroic hexagonal YMnO 3 compound
Sign Up to like & getrecommendations! Published in 2017 at "Optical Materials"
DOI: 10.1016/j.optmat.2017.01.007
Abstract: Abstract Optical absorption (OA) spectrum and electronic structure of the hexagonal YMnO 3 compound have been investigated by employment of the first-principles calculations based on density functional theory. The calculations were performed upon the ferroelectric… read more here.
Keywords: optical absorption; absorption spectrum; electronic structure; ymno ... See more keywords
Effects of point vacancy and interstitial H on the carrier activity, separation, and absorption spectrum of ZnO: Li/Na/K
Sign Up to like & getrecommendations! Published in 2020 at "Vacuum"
DOI: 10.1016/j.vacuum.2020.109499
Abstract: Abstract The accurate understanding of Li/Na/K doping and point vacancies in ZnO is difficult. The interstitial H is also neglected in ZnO. In this paper, the generalized gradient approximation plane wave ultrasoft pseudopotential + U method is… read more here.
Keywords: absorption; carrier activity; absorption spectrum; zno ... See more keywords
Application of UV-vis absorption spectrum to test the membrane integrity of Membrane bioreactor (MBR).
Sign Up to like & getrecommendations! Published in 2021 at "Water research"
DOI: 10.1016/j.watres.2021.117153
Abstract: In this work, UV-vis absorption spectrum of the membrane integrity analysis based on slopes of log-transformed absorbance spectra, differential absorbance spectroscopy (DAS), and absorption coefficient α(254) were studied at different number of breakage fibers and… read more here.
Keywords: absorption; absorption spectrum; membrane integrity; vis absorption ... See more keywords
How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00063
Abstract: In this contribution we present a mixed quantum-classical dynamical approach for the computation of vibronic absorption spectra of molecular aggregates and their nonadiabatic dynamics, taking into account the coupling between local excitations (LE) and charge-transfer… read more here.
Keywords: molecular dynamics; charge transfer; perylene diimide; absorption ... See more keywords
A Model Order Reduction Algorithm for Estimating the Absorption Spectrum
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00402
Abstract: The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in… read more here.
Keywords: model order; absorption spectrum; order; order reduction ... See more keywords