Photoelectron spectrum of NO2−: SAC‐CI gradient study of vibrational‐rotational structures
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25608
Abstract: Three‐dimensional accurate potential energy surfaces around the local minima of NO2− and NO2 were calculated with the SAC/SAC‐CI analytical energy gradient method. Therefrom, the ionization photoelectron spectra of NO2−, the equilibrium geometries and adiabatic electron… read more here.
Keywords: photoelectron spectra; photoelectron; sac; gradient ... See more keywords
Interpretation of photoelectron spectra of CoGen− (n = 4, 5) clusters by multiconfigurational RASPT2 calculations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04753-w
Abstract: The low-lying electronic states CoGen−/0 (n = 4, 5) have been investigated with density functional theory and the state-of-the-art RASSCF/RASPT2 method to give assignments for the anion photoelectron spectra. The BP86 functional was employed to optimize the… read more here.
Keywords: ground states; photoelectron spectra; rasscf raspt2; raspt2 ... See more keywords
A comprehensive spectroscopic study of urocanic acid: OVGF and EOM-CCSD approaches
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113274
Abstract: Abstract The interest in the photobiology of the trans isomer of urocanic acid (UCA) is due to the important role of this molecule as a major absorber of UV light in the human skin. So,… read more here.
Keywords: urocanic acid; eom ccsd; photoelectron spectra; acid ... See more keywords
Conformational analysis and electronic structure of folic acid: A theoretical study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.12.053
Abstract: Abstract Folic acid decomposes when exposed to UV light so understanding of photochemical behavior of this biomolecule is very important. In this study, sixty conformers of folic acid were investigated by two methods of DFT… read more here.
Keywords: folic acid; photoelectron spectra; study; electronic structure ... See more keywords
UV Photoelectron Spectroscopy of Aqueous Solutions
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of Chemical Research"
DOI: 10.1021/acs.accounts.2c00523
Abstract: Conspectus Knowledge of the electronic structure of an aqueous solution is a prerequisite to understanding its chemical and biological reactivity and its response to light. One of the most direct ways of determining electronic structure… read more here.
Keywords: aqueous solutions; photoelectron spectra; spectroscopy; photoelectron spectroscopy ... See more keywords
Generalized Analytic Approach for Determination of Multidimensional Franck-Condon Factors: Simulated Photoelectron Spectra of Polynuclear Aromatic Hydrocarbons.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00274
Abstract: An enhanced generalized analytic approach for determination of multidimensional Franck-Condon Factors (FCFs) enables efficient computational prediction of photoelectron spectra for large-dimensional systems. Incorporation of the automated assignment of Cartesian coordinate handedness and coordinate superposition between… read more here.
Keywords: approach determination; photoelectron spectra; determination; generalized analytic ... See more keywords
Theoretical Insights into the Geometrical Evolution, Photoelectron Spectra, and Vibrational Properties of YGen– (n = 6–20) Anions: From Y-Linked to Y-Encapsulated Structures
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c03983
Abstract: The structural evolution behavior of germanium anionic clusters doped with the rare-earth metal yttrium, YGen– (n = 6–20), has been investigated using a mPW2PLYP density functional scheme and an ABCluster structure searching technique. The results… read more here.
Keywords: photoelectron spectra; evolution photoelectron; theoretical insights; geometrical evolution ... See more keywords
Photoelectron spectra of Al2O2- and Al3O3-via slow electron velocity-map imaging.
Sign Up to like & getrecommendations! Published in 2019 at "Faraday discussions"
DOI: 10.1039/c8fd00165k
Abstract: High-resolution photoelectron spectra of cryogenically-cooled Al2O2- and Al3O3- cluster anions are obtained using slow electron velocity-map imaging. These spectra show vibrationally-resolved detachment from the (X[combining tilde]2B3u) ground state of Al2O2- to the X[combining tilde]1Ag and… read more here.
Keywords: slow electron; velocity map; photoelectron spectra; electron ... See more keywords
Photoelectron spectra of water and simple aqueous solutions at extreme conditions.
Sign Up to like & getrecommendations! Published in 2022 at "Faraday discussions"
DOI: 10.1039/d2fd00003b
Abstract: Determining the electronic structure of aqueous solutions at extreme conditions is an important step towards understanding chemical bonding and reactions in water under pressure (P) and at high temperature (T). We present calculations of the… read more here.
Keywords: aqueous solutions; extreme conditions; solutions extreme; photoelectron spectra ... See more keywords
Quantitative predictions of photoelectron spectra in amorphous molecular solids from multiscale quasiparticle embedding
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.101.035402
Abstract: We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the ultraviolet photoelectron spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a deposition simulation, many-body Green's function theory,… read more here.
Keywords: photoelectron spectra; predictions photoelectron; molecular solids; amorphous molecular ... See more keywords
Imprints of the Molecular Electronic Structure in the Photoelectron Spectra of Strong-Field Ionized Asymmetric Triatomic Model Molecules.
Sign Up to like & getrecommendations! Published in 2018 at "Physical review letters"
DOI: 10.1103/physrevlett.120.233202
Abstract: We examine the circular dichroism in the angular distribution of photoelectrons of triatomic model systems ionized by strong-field ionization. Following our recent work on this effect [Paul, Yue, and Gräfe, J. Mod. Opt. 64, 1104… read more here.
Keywords: triatomic model; photoelectron spectra; photoelectron; electronic structure ... See more keywords