Zobrazeno 1 - 10
of 44
pro vyhledávání: '"Florian A. Bischoff"'
Autor:
Sreekanta Debnath, Marcel Jorewitz, Knut R. Asmis, Fabian Müller, Julius B. Stückrath, Florian A. Bischoff, Joachim Sauer
Publikováno v:
Physical Chemistry Chemical Physics
The infrared photodissociation spectra of He-tagged (Al2O3)nFeO+ (n = 2–5), are reported in the Al-O and Fe-O stretching and bending spectral region (430–1200 cm-1) and assigned based on calculated harmonic IR spectra from density functional theo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f795fa81a66060fa882cd80087ed0afe
https://hdl.handle.net/21.11116/0000-000A-E1A4-E21.11116/0000-000A-E1CC-2
https://hdl.handle.net/21.11116/0000-000A-E1A4-E21.11116/0000-000A-E1CC-2
Autor:
Sreekanta, Debnath, Marcel, Jorewitz, Knut R, Asmis, Fabian, Müller, Julius B, Stückrath, Florian A, Bischoff, Joachim, Sauer
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(35)
The infrared photodissociation spectra of He-tagged (Al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c257b3470541e197584dbe5ecba6e8e4
https://pubmed.ncbi.nlm.nih.gov/36017635
https://pubmed.ncbi.nlm.nih.gov/36017635
Autor:
Fabian Müller, Knut R. Asmis, Florian A. Bischoff, Laura Gagliardi, Sreekanta Debnath, Marcel Jorewitz, Julius B. Stückrath, Joachim Sauer
Publikováno v:
Journal of the American Chemical Society. 142:18050-18059
We provide spectroscopic and computational evidence for a substantial change in structure and gas phase reactivity of Al3O4+ upon Fe-substitution, which is correctly predicted by multireference (MR) wave function calculations. Al3O4+ exhibits a cone-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9f768348fbb7b581d9826b45f09f60f
https://doi.org/10.1021/jacs.0c07158
https://doi.org/10.1021/jacs.0c07158
Publikováno v:
Journal of Chemical Theory and Computation. 16:2430-2435
Thermochemical data for 20 anionic, cationic, and neutral gas-phase species, including Fe0/+, FeO–/0/+/2+, FeOH0/+/2+, FeO2–/0/+, OFeOH0/+, Fe(OH)20/+, Fe(H2O)+/2+, and Fe(H2O)2+/2+ with oxidation ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da5af3fdebcb713422cc238ec72d345e
https://doi.org/10.1021/acs.jctc.0c00088
https://doi.org/10.1021/acs.jctc.0c00088
Autor:
Ilya N. Ioffe, Manuel Güterbock, Martin Quick, Fabian Müller, Timais Janz, Florian A. Bischoff, Sergey A. Kovalenko
Publikováno v:
Chemphyschem
The solvent Stark effect on the spectral shifts of anthracene is studied with temperature‐dependent solvatochromic measurements. The Stark contribution Δv Stark to the absorption shift Δv p in polar solvents is measured to be Δv Stark=(53±35) c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::808c7a43662ce8c196056616ddf73afc
https://doi.org/10.1002/cphc.202000010
https://doi.org/10.1002/cphc.202000010
Autor:
Harald Rune Tschiche, Ute Resch-Genger, Werner Kraus, Sebastian Radunz, Florian A. Bischoff, Franziska Emmerling
Publikováno v:
The Journal of Physical Chemistry A. 124:1787-1797
We report on the temperature- and structural-dependent optical properties and photophysics of a set of boron dipyrromethene (BODIPY) dyes with different substitution patterns of their meso-aryl subunit. Single-crystal X-ray diffraction analysis of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38016bf1c55c7e1ebfd2331be4eb7a54
https://doi.org/10.1021/acs.jpca.9b11859
https://doi.org/10.1021/acs.jpca.9b11859
Publikováno v:
Journal of chemical theory and computation. 17(3)
We present a highly accurate numerical implementation for computing the Kohn-Sham effective potentials for molecules based on a Hartree-Fock wavefunction and density, following the RKS approach of Staroverov and co-workers [ J. Chem. Phys. 2014, 140,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0514fd26316193c947405b378403f89
https://pubmed.ncbi.nlm.nih.gov/33620202
https://pubmed.ncbi.nlm.nih.gov/33620202
Publikováno v:
Journal of chemical theory and computation. 16(4)
Thermochemical data for 20 anionic, cationic, and neutral gas-phase species, including Fe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b5a94d2621df076cbba36376468181fd
https://pubmed.ncbi.nlm.nih.gov/32216334
https://pubmed.ncbi.nlm.nih.gov/32216334
An efficient representation of molecular correlated wave functions is proposed, which features regularization of the Coulomb electron–electron singularities via the F12-style explicit correlation and a pair-natural orbital factorization of the corr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17799eec0963605082c279de8c51c02f
https://opus.bibliothek.uni-augsburg.de/opus4/frontdoor/index/index/docId/101905
https://opus.bibliothek.uni-augsburg.de/opus4/frontdoor/index/index/docId/101905
Publikováno v:
Physical Chemistry Chemical Physics. 20:9760-9769
A hybrid QM:QM method that combines MP2 as high-level method on cluster models with density functional theory (PBE+D2) as low-level method on periodic models is applied to adsorption of methane and ethane on the MgO(001) surface for which reliable ex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cd0f3ef8bee6d9c1a8a63ef35b37096
https://doi.org/10.1039/c7cp08083b
https://doi.org/10.1039/c7cp08083b