Institutions of the University of Bayreuth
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Aschebrock, Thilo ; Lebeda, Timo ; Brütting, Moritz ; Richter, Rian ; Schelter, Ingo ; Kümmel, Stephan:
Exact exchange-like electric response from a meta-generalized gradient approximation : A semilocal realization of ultranonlocality.
In: The Journal of Chemical Physics.
Vol. 159
(2023)
Issue 23
.
- 234107.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0173776
Aschebrock, Thilo:
Ultranonlocality in Density Functional Theory.
Bayreuth
,
2019
. - x, 153 P.
(
Doctoral thesis,
2019
, University of Bayreuth, Faculty of Mathematics, Physics and Computer Sciences)
Biega, Raisa-Ioana:
Structural and optoelectronic properties of heterogeneous metal-halide perovskites from first principles.
Bayreuth
,
2022
. - v, 135 P.
(
Doctoral thesis,
2022
, University of Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)
Bernet, Andreas ; Albuquerque, Rodrigo Q. ; Behr, Marina ; Hoffmann, Sebastian T. ; Schmidt, Hans-Werner:
Formation of a supramolecular chromophore: a spectroscopic and theoretical study.
In: Soft Matter.
Vol. 8
(2012)
Issue 1
.
- pp. 66-69.
ISSN 1744-683X
DOI der Verlagsversion: https://doi.org/10.1039/c1sm06789c
Dauth, Matthias:
Predicting photoemission : From the single-particle interpretation to the many-electron picture.
Bayreuth
,
2016
. - X, 220 P.
(
Doctoral thesis,
2016
, University of Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)
Gräf, Katja ; Körzdörfer, Thomas ; Kümmel, Stephan ; Thelakkat, Mukundan:
Synthesis of donor-substituted meso-phenyl and meso-ethynylphenyl BODIPYs with broad absorption.
In: New Journal of Chemistry.
Vol. 37
(2013)
Issue 5
.
- pp. 1417-1426.
ISSN 1144-0546
DOI der Verlagsversion: https://doi.org/10.1039/c3nj00157a
Hammon, Sebastian:
Photophysics and Electronic Structure of Molecular Catalysts and Chromophores.
2022
. - X, 213 P.
(
Doctoral thesis,
2022
, University of Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)
Hammon, Sebastian ; Leppert, Linn ; Kümmel, Stephan:
Magnetic moment quenching in small Pd clusters in solution.
In: The European Physical Journal D.
Vol. 75
(2021)
.
- No. 309.
ISSN 1434-6079
DOI der Verlagsversion: https://doi.org/10.1140/epjd/s10053-021-00322-1
Hofmann, Fabian:
The Sternheimer Approach to Linear Response Time-Dependent Density Functional Theory.
2020
. - X,123 P.
(
Doctoral thesis,
2020
, University of Bayreuth, Faculty of Mathematics, Physics and Computer Sciences)
Klarner, Mara ; Hammon, Sebastian ; Feulner, Sebastian ; Kümmel, Stephan ; Kador, Lothar ; Kempe, Rhett:
Visible Light-driven Dehydrogenation of Benzylamine under Liberation of H2.
In: ChemCatChem.
Vol. 12
(2020)
Issue 18
.
- pp. 4593-4599.
ISSN 1867-3899
DOI der Verlagsversion: https://doi.org/10.1002/cctc.202000329
Karolewski, Andreas:
Describing Charge Transfer in Extended Donor-Acceptor Systems with Density Functional Theory.
Bayreuth
,
2013
(
Doctoral thesis,
2013
, University of Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)
Karolewski, Andreas ; Neubig, Anne ; Thelakkat, Mukundan ; Kümmel, Stephan:
Optical absorption in donor-acceptor polymers : alternating vs. random.
In: Physical Chemistry Chemical Physics.
Vol. 15
(2013)
Issue 46
.
- pp. 20016-20025.
ISSN 1463-9076
DOI der Verlagsversion: https://doi.org/10.1039/c3cp52739e
Kaiser, Julian ; Leppert, Linn ; Welz, Hannes ; Polzer, Frank ; Wunder, Stefanie ; Wanderka, Nelia ; Albrecht, Martin ; Lunkenbein, Thomas ; Breu, Josef ; Kümmel, Stephan ; Lu, Yan ; Ballauff, Matthias:
Catalytic activity of nanoalloys from gold and palladium.
In: Physical Chemistry Chemical Physics.
Vol. 14
(2012)
Issue 18
.
- pp. 6487-6495.
ISSN 1463-9076
DOI der Verlagsversion: https://doi.org/10.1039/c2cp23974d
Lebeda, Timo ; Aschebrock, Thilo ; Kümmel, Stephan:
First steps towards achieving both ultranonlocality and a reliable description of electronic binding in a meta-generalized gradient approximation.
In: Physical Review Research.
Vol. 4
(2022)
Issue 2
.
- No. 023061.
ISSN 2643-1564
DOI der Verlagsversion: https://doi.org/10.1103/PhysRevResearch.4.023061
Richter, Rian ; Aschebrock, Thilo ; Schelter, Ingo ; Kümmel, Stephan:
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Importance of the current density correction.
In: The Journal of Chemical Physics.
Vol. 159
(2023)
Issue 12
.
- 124117.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0167972
Schelter, Ingo:
Excitation dynamics in molecular systems from efficient grid-based real-time density functional theory.
Bayreuth
,
2017
. - 167 P.
(
Doctoral thesis,
2017
, University of Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)
Spreitler, Florian:
Structural dynamics of(bio-) macromolecules probed by optical spectroscopy.
Bayreuth
,
2017
. - IV, 30 P.
(
Doctoral thesis,
2016
, University of Bayreuth, Faculty of Mathematics, Physics and Computer Sciences)
Schmidt, Tobias:
Constraint-Guided Construction of Exchange-Correlation Approximations in Density-Functional Theory.
Bayreuth
,
2016
. - IX, 190 P.
(
Doctoral thesis,
2016
, University of Bayreuth, Faculty of Mathematics, Physics and Computer Sciences)
Schaffhauser, Philipp:
Ladungstransport in molekularen Systemen und Visualisierung molekularer Strukturen.
Bayreuth
,
2016
. - XII, 163 P.
(
Doctoral thesis,
2016
, University of Bayreuth, Bayreuther Graduiertenschule für Mathematik und Naturwissenschaften - BayNAT)