Barbara Brena
Researcher at Institutionen för fysik och astronomi; Materialteori
- Telephone:
- +46 18 471 73 08
- Fax:
- +46 18 471 59 99
- E-mail:
- barbara.brena@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Lägerhyddsvägen 1
- Postal address:
- Box 516
751 20 UPPSALA
Deputy program director at Teknisk-naturvetenskapliga vetenskapsområdet, centrum m.m.; International Science Programme (ISP)
- Telephone:
- +46 72 999 95 45
- E-mail:
- barbara.brena@isp.uu.se
- Visiting address:
- Lägerhyddsvägen 7
752 37 Uppsala - Postal address:
- Box 549
751 20 UPPSALA
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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
- The International Science Programme 2001–2021 (2023)
- Photooxidation of PC60BM (2022)
- X-ray Induced Fragmentation of Protonated Cystine (2022)
- m-MTDATA on Au(111) (2022)
- Clarifying the Adsorption of Triphenylamine on Au(111) (2022)
All publications
Articles
- Photooxidation of PC60BM (2022)
- X-ray Induced Fragmentation of Protonated Cystine (2022)
- m-MTDATA on Au(111) (2022)
- Clarifying the Adsorption of Triphenylamine on Au(111) (2022)
- Evidence of hybridization states at the donor/acceptor interface (2022)
- Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands (2020)
- g-C3N4/WTe2 Hybrid Electrocatalyst for Efficient Hydrogen Evolution Reaction (2020)
- An ab initio perspective on scanning tunneling microscopy measurements of the tunable Kondo resonance of the TbPc2 molecule on a gold substrate (2020)
- Ligand effects on the linear response Hubbard U (2019)
- Site-specific X-ray induced dynamics in liquid methanol (2019)
- X‑ray Photoelectron Fingerprints of High-Valence Ruthenium−Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment (2019)
- Grafting, self-organization and reactivity of double-decker rare-earth phthalocyanine (2019)
- Electronic structure modifications induced by increased molecular complexity (2019)
- Unveiling the Interfacial Effects for Enhanced Hydrogen Evolution Reaction on MoS2/WTe2 Hybrid Structures (2019)
- Functional Dirac Materials (2018)
- New Quadratic Self-Assembly of Double-Decker Phthalocyanine on Gold(111) Surface (2018)
- High Tolerance of Double-Decker Phthalocyanine toward Molecular Oxygen (2018)
- Spectroscopic Fingerprints of Intermolecular H-Bonding Interactions in Carbon Nitride Model Compounds (2018)
- Lone-Pair Delocalization Effects within Electron Donor Molecules: The Case of Triphenylamine and Its Thiophene-Analog (2018)
- Revealing the Contribution of Individual Factors to Hydrogen Evolution Reaction Catalytic Activity (2018)
- Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional (2017)
- Theory of L-edge spectroscopy of strongly correlated systems (2017)
- Electronic structure investigation of biphenylene films (2017)
- Conclusively Addressing the CoPc Electronic Structure (2017)
- Correlated electron behavior of metal-organic molecules (2016)
- When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure (2016)
- Influence of Electron Correlation on the Electronic Structure and Magnetism of Transition-Metal Phthalocyanines (2016)
- Many-body effects and excitonic features in 2D biphenylene carbon (2016)
- Atomic Contributions to the Valence Band Photoelectron Spectra of Metal-free, Iron and Manganese Phthalocyanines (2015)
- Characterization of Gas Phase of Iron Phthalocyanine with X-ray Photoelectron and Absorption Spectroscopies (2015)
- Influence of ligands on the electronic and magnetic properties of Fe porphyrin in gas phase and on Cu(001) (2015)
- The influence of oxygen adsorption on the NEXAFS and core-level XPS spectra of the C-60 derivative PCBM (2015)
- Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO2(110) Using Tetraethyl Orthosilicate (2015)
- The electronic characterization of biphenylene-Experimental and theoretical insights from core and valence level spectroscopy (2015)
- Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions (2015)
- Nature of the bias-dependent symmetry reduction of iron phthalocyanine on Cu(111) (2015)
- Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine (2014)
- Fe phthalocyanine on Co(001) (2014)
- Comparison of van der Waals corrected and sparse-matter density functionals for the metal-free phthalocyanine/gold interface (2014)
- Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections (2014)
- Manipulation of spin state of iron porphyrin by chemisorption on magnetic substrates (2013)
- Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine (2013)
- Near-edge X-ray absorption fine structure study of the C-60-derivative PCBM (2013)
- Oxygen-tuned magnetic coupling of Fe-phthalocyanine molecules to ferromagnetic Co films (2013)
- Photoelectron and Absorption Spectroscopy Studies of Metal-Free Phthalocyanine on Au(111) (2013)
- Modeling near-edge fine structure x-ray spectra of the manganese catalytic site for water oxidation in photosystem II (2012)
- Potassium-intercalated H2Pc films (2012)
- Valence-band electronic structure of iron phthalocyanine (2011)
- Electronic structure of Co-phthalocyanine calculated by GGA plus U and hybrid functional methods (2010)
- InSb-TiOPc interfaces (2009)
- Angular anisotropy in resonant inelastic soft X-ray scattering of liquid water (2009)
- Electronic structure of water molecules confined in a micelle lattice (2009)
- Surface effects and quantum confinement in nanosized GaN clusters (2008)
- Scanning tunneling microscopy study of metal-free phthalocyanine monolayer structures on graphite (2007)
- The electronic structure of iron phthalocyanine probed by means of PES, XAS and DFT calculations (2006)
- The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations (2006)
- Electronic structure of a vapor-deposited metal-free phthalocyanine thin film (2005)
- Conformation dependence of electronic structures of poly(ethylene oxide) (2005)
- Equivalent core-hole time-dependent density function theory calculations of carbon 1s shake-up states of phthalocyanine (2004)
- Equivalent core-hole time-dependent density functional theory calculations of carbon 1s shake-up states of phthalocyanine (2004)
- Molecular ordering in isonicotinic acid on rutile TiO2 (110) investigated with valence band photoemission (2004)
- Magnetic X-ray circular dichroism on in situ grown 3d magnetic thin films on surfaces (2001)
- Magnetic x-ray circular dichroism on in situ grown 3d magnetic thin films on surfaces (2001)
- Quantitative analysis of L-edge white line intensities: the influence of saturation and transverse coherence (2001)
- Quantitative analysis of L-edge white line intensities: the influence of saturation and transverse coherence (2001)
- X-ray photoelectron spectroscopy of low surface concentration mass-selected Ag clusters (2000)
- X-ray photoelectron spectroscopy of low surface concentration mass-selected Ag clusters (2000)
- X-ray Induced Fragmentation of Protonated Cystine
- Spectroscopic Fingerprints of Carbon Nitride Functional Groups Locked-up in Intermolecular H-bonding Interactions
- Potassium doped H2Pc films: alkali induced electronic and geometrical modifications
- Electronic structure investigations of biphenylene films
- Photelectron spectroscopy studies of metal-free phthalocyanine on Au(111)
- Exploring the electronic structure of CoPc by photoemission and absorption spectroscopy
- X-ray Spectroscopy Investigations of TPA/Au(111): Charge Redistribution via Core Exitation?
- Electronic Structure Study of Free and Adsorbed m-MTDATA
Books
Conferences
