Barbara Brena
Deputy program director at International Science Programme (ISP)
- Telephone:
- +46 72 999 95 45
- E-mail:
- barbara.brena@isp.uu.se
- Visiting address:
- Regementsvägen 10, Hus 1, våning 3
752 37 Uppsala - Postal address:
- Box 549
751 20 UPPSALA
Download contact information for Barbara Brena at International Science Programme (ISP)
Researcher at Department of Physics and Astronomy; Materials Theory
- Telephone:
- +46 18 471 73 08
- Fax:
- +46 18 471 59 99
- E-mail:
- barbara.brena@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Regementsvägen 10
752 37 Uppsala - Postal address:
- Box 524
751 20 UPPSALA
Biography
Research Interests
The focus of my research are electronic structure calculations. In particular I am interested in modeling soft x-ray spectroscopies of organic molecular materials, which are hot candidates for novel and environmental friendly technologies. My calculations are performed by means of Density Functional Theory, and I explore several methods for the computation of the spectra. I work in close collaboration with experimental groups both from Sweden and from other countries.
Selected Publications
- Brena et al., Valence-Band Electronic Structure of Iron Phthalocyanine: an Experimental and Theoretical Photoelectron Spectroscopy Study J. Chem. Phys. 134, 074312 (2011).
- Brena et al., InSb–TiOPc interfaces: Band alignment, ordering and structure dependent HOMO splitting Surf. Sci. 306, 3160 (2009).
- Brena and Ojamäe, Surface effects and quantum confinement in nanosized GaN clusters: Theoretical predictions J. Phys. Chem. C 112, 13516 (2008).

Publications
Recent publications
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Acta Universitatis Upsaliensis, 2023
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Evidence of hybridization states at the donor/acceptor interface: case of m-MTDATA/PPT
Part of Journal of Physics, 2022
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X-ray Induced Fragmentation of Protonated Cystine
Part of Journal of Physical Chemistry A, p. 1496-1503, 2022
- DOI for X-ray Induced Fragmentation of Protonated Cystine
- Download full text (pdf) of X-ray Induced Fragmentation of Protonated Cystine
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m-MTDATA on Au(111): Spectroscopic Evidence of Molecule-Substrate Interactions
Part of The Journal of Physical Chemistry C, p. 3202-3210, 2022
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Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap
Part of The Journal of Physical Chemistry C, p. 1635-1643, 2022
- DOI for Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap
- Download full text (pdf) of Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap
All publications
Articles in journal
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Evidence of hybridization states at the donor/acceptor interface: case of m-MTDATA/PPT
Part of Journal of Physics, 2022
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X-ray Induced Fragmentation of Protonated Cystine
Part of Journal of Physical Chemistry A, p. 1496-1503, 2022
- DOI for X-ray Induced Fragmentation of Protonated Cystine
- Download full text (pdf) of X-ray Induced Fragmentation of Protonated Cystine
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m-MTDATA on Au(111): Spectroscopic Evidence of Molecule-Substrate Interactions
Part of The Journal of Physical Chemistry C, p. 3202-3210, 2022
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Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap
Part of The Journal of Physical Chemistry C, p. 1635-1643, 2022
- DOI for Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap
- Download full text (pdf) of Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap
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Photooxidation of PC60BM: new insights from spectroscopy
Part of Physical Chemistry, Chemical Physics - PCCP, p. 25753-25766, 2022
- DOI for Photooxidation of PC60BM: new insights from spectroscopy
- Download full text (pdf) of Photooxidation of PC60BM: new insights from spectroscopy
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Part of The Journal of Physical Chemistry C, p. 27185-27193, 2020
- DOI for Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands
- Download full text (pdf) of Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands
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g-C3N4/WTe2 Hybrid Electrocatalyst for Efficient Hydrogen Evolution Reaction
Part of The Journal of Physical Chemistry C, p. 8726-8735, 2020
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Part of Physical Review B, 2020
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Part of Small, 2019
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Part of The Journal of Physical Chemistry Letters, p. 7636-7643, 2019
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Grafting, self-organization and reactivity of double-decker rare-earth phthalocyanine
Part of Journal of Porphyrins and Phthalocyanines, p. 1523-1534, 2019
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Part of Physical Chemistry, Chemical Physics - PCCP, p. 17959-17970, 2019
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Site-specific X-ray induced dynamics in liquid methanol
Part of Physical Chemistry, Chemical Physics - PCCP, p. 15478-15486, 2019
- DOI for Site-specific X-ray induced dynamics in liquid methanol
- Download full text (pdf) of Site-specific X-ray induced dynamics in liquid methanol
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Ligand effects on the linear response Hubbard U: The case of transition metal phthalocyanines
Part of Journal of Physical Chemistry A, p. 3214-3222, 2019
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Part of Chemistry - A European Journal, p. 14198-14206, 2018
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Revealing the Contribution of Individual Factors to Hydrogen Evolution Reaction Catalytic Activity
Part of Advanced Materials, 2018
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Functional Dirac Materials: Status and Perspectives
Part of Physica Status Solidi. Rapid Research Letters, 2018
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Part of The Journal of Physical Chemistry C, p. 26480-26488, 2018
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High Tolerance of Double-Decker Phthalocyanine toward Molecular Oxygen
Part of The Journal of Physical Chemistry C, p. 20244-20251, 2018
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Part of The Journal of Physical Chemistry C, p. 17706-17717, 2018
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Theory of L-edge spectroscopy of strongly correlated systems
Part of Physical Review B, 2017
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Part of The Journal of Physical Chemistry C, p. 26372-26378, 2017
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Part of Journal of Chemical Physics, 2017
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Electronic structure investigation of biphenylene films
Part of Journal of Chemical Physics, 2017
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Many-body effects and excitonic features in 2D biphenylene carbon
Part of Journal of Chemical Physics, 2016
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Part of The Journal of Physical Chemistry C, p. 14270-14276, 2016
- DOI for When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure
- Download full text (pdf) of When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure
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Part of Journal of Chemical Theory and Computation, p. 1772-1785, 2016
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Part of PHYSICAL REVIEW B, 2016
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Part of Physica Status Solidi (B), p. 1259-1265, 2015
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Part of The Journal of Physical Chemistry C, p. 22899-22907, 2015
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Nature of the bias-dependent symmetry reduction of iron phthalocyanine on Cu(111)
Part of Physical Review B. Condensed Matter and Materials Physics, 2015
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Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO2(110) Using Tetraethyl Orthosilicate
Part of The Journal of Physical Chemistry C, p. 19149-19161, 2015
- DOI for Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO2(110) Using Tetraethyl Orthosilicate
- Download full text (pdf) of Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO2(110) Using Tetraethyl Orthosilicate
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Part of Journal of Applied Physics, 2015
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Part of Journal of Chemical Physics, 2015
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Part of Journal of Chemical Physics, 2015
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Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine
Part of Journal of Physical Chemistry A, p. 927-932, 2014
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Part of Physical Review B. Condensed Matter and Materials Physics, 2014
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Fe phthalocyanine on Co(001): Influence of surface oxidation on structural and electronic properties
Part of Physical Review B. Condensed Matter and Materials Physics, 2014
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Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections
Part of Journal of Chemical Physics, p. 124711, 2014
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Near-edge X-ray absorption fine structure study of the C-60-derivative PCBM
Part of Chemical Physics Letters, p. 130-134, 2013
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Part of The Journal of Physical Chemistry C, p. 7018-7025, 2013
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Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine
Part of Journal of Chemical Physics, p. 234701, 2013
- DOI for Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine
- Download full text (pdf) of Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine
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Manipulation of spin state of iron porphyrin by chemisorption on magnetic substrates
Part of Physical Review B. Condensed Matter and Materials Physics, 2013
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Oxygen-tuned magnetic coupling of Fe-phthalocyanine molecules to ferromagnetic Co films
Part of Physical Review B. Condensed Matter and Materials Physics, p. 224424, 2013
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Part of Journal of the American Chemical Society, p. 17157-17167, 2012
- DOI for Modeling near-edge fine structure x-ray spectra of the manganese catalytic site for water oxidation in photosystem II
- Download full text (pdf) of Modeling near-edge fine structure x-ray spectra of the manganese catalytic site for water oxidation in photosystem II
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Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications
Part of Journal of Chemical Physics, 2012
- DOI for Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications
- Download full text (pdf) of Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications
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Part of Journal of Chemical Physics, 2011
- DOI for Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study
- Download full text (pdf) of Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study
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Electronic structure of Co-phthalocyanine calculated by GGA plus U and hybrid functional methods
Part of Chemical Physics, p. 96-99, 2010
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Angular anisotropy in resonant inelastic soft X-ray scattering of liquid water
Part of Physical Review B. Condensed Matter and Materials Physics, p. 132203, 2009
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Electronic structure of water molecules confined in a micelle lattice
Part of Journal of Physical Chemistry B, p. 8201-8205, 2009
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InSb-TiOPc interfaces: Band alignment, ordering and structure dependent HOMO splitting
Part of Surface Science, p. 3160-3169, 2009
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Surface effects and quantum confinement in nanosized GaN clusters: Theoretical predictions
Part of The Journal of Physical Chemistry C, p. 13516-13523, 2008
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Scanning tunneling microscopy study of metal-free phthalocyanine monolayer structures on graphite
Part of Journal of Chemical Physics, p. 114702, 2007
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Part of Journal of Chemical Physics, p. 34709, 2006
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The electronic structure of iron phthalocyanine probed by means of PES, XAS and DFT calculations
Part of J. Chem. Phys., 2006
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Electronic structure of a vapor-deposited metal-free phthalocyanine thin film
Part of Journal of Chemical Physics, p. 214723, 2005
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Conformation dependence of electronic structures of poly(ethylene oxide)
Part of Journal of Physical Chemistry B, p. 7907-7914, 2005
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Part of Physical Review B Condensed Matter, p. 195214, 2004
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Part of The Journal of Chemical Physics, p. 10203, 2004
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Part of Phys. Rev. B, p. 195214, 2004
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Magnetic X-ray circular dichroism on in situ grown 3d magnetic thin films on surfaces
Part of JOURNAL OF SYNCHROTRON RADIATION, p. 120-124, 2001
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Part of JOURNAL OF SYNCHROTRON RADIATION, p. 437-439, 2001
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Part of Journal of Synchrotron Radiation, p. 437-439, 2001
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Magnetic x-ray circular dichroism on in situ grown 3d magnetic thin films on surfaces
Part of Journal of Synchrotron Radiation, p. 120-125, 2001
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X-ray photoelectron spectroscopy of low surface concentration mass-selected Ag clusters
Part of JOURNAL OF CHEMICAL PHYSICS, p. 9233-9238, 2000
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X-ray photoelectron spectroscopy of low surface concentration mass-selected Ag clusters
Part of J. Chem. Pys., p. 9233-9238, 2000
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Part of Chemistry: A European Journal
Articles, review/survey
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Part of Journal of Electron Spectroscopy and Related Phenomena, p. 92-97, 2015
Books
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Acta Universitatis Upsaliensis, 2023
Conference papers
Manuscripts (preprints)
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Potassium doped H2Pc films: alkali induced electronic and geometrical modifications
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Exploring the electronic structure of CoPc by photoemission and absorption spectroscopy
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Photelectron spectroscopy studies of metal-free phthalocyanine on Au(111)
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X-ray Spectroscopy Investigations of TPA/Au(111): Charge Redistribution via Core Exitation?
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