• 2024
• 2023
• 2022
• 2021
• 2020
• 2019
• 2018
• 2017
• 2016
• 2015
• 2014
• 2013
• 2012
• 2011
• 2010
• 2009
• 2008
• 2007
• 2006
• 2005
• 2004
• 2003
• 2002
• 2001
• 2000
• 1999
• 1998
• 1997
• 1996
• 1995
• 1993

2024

• Kirchhoff, Alexander; Deilmann, Thorsten; Rohlfing, Michael. (2024). Excited-state geometry relaxation of point defects in monolayer hexagonal boron nitride. Physical Review B - Condensed Matter, 109, 085127. doi: 10.1103/PhysRevB.109.085127.

2023

• Tölle J.; Deilmann T.; Rohlfing M., & Neugebauer J. (2023). Erratum: Subsystem-Based GW/Bethe-Salpeter Equation (J. Chem. Theory Comput. (2021) 17:4 (2186−2199) DOI: 10.1021/acs.jctc.0c01307).: American Chemical Society. doi: 10.1021/acs.jctc.3c00172.

2022

• Kirchhoff, Alexander; Deilmann, Thorsten; Krüger, Peter; Rohlfing, Michael. (2022). Electronic and optical properties of a hexagonal boron nitride monolayer in its pristine form and with point defects from first principles. Physical Review B, 2022/106. doi: 10.1103/PhysRevB.106.045118.

2021

• Eschmann L, Neuendorf J, & Rohlfing M. (2021). Graphene and NTCDA adsorbed on Ag(111): Temperature-dependent binding distance and phonon coupling to the interface state. Phys. Rev. B, 104, 245403. doi: 10.1103/PhysRevB.104.245403.
• Eschmann L, Neuendorf J, & Rohlfing M. (2021). Impact of electron-phonon interaction on metal-organic interface states. Phys. Rev. B, 104, L241102. doi: 10.1103/PhysRevB.104.L241102.
• Toelle J, Deilmann T, Rohlfing M, & Neugebauer J. (2021). Subsystem-Based GW/Bethe-Salpeter Equation. Journal of Chemical Theory and Computation, 17(4), 2186–2199. doi: 10.1021/acs.jctc.0c01307.
• Hessenbuettel M, Deilmann T, Krueger P, & Rohlfing M. (2021). Valley-Dependent Interlayer Excitons in Magnetic WSe2/CrI3. Nano Letters, 21(12), 5173–5178. doi: 10.1021/acs.nanolett.1c01232.
• Osthues H, Schwermann C, Preuss JA, Deilmann T, Bratschitsch R, Rohlfing M, & Doltsinis NL. (2021). Covalent photofunctionalization and electronic repair of 2H-MoS(2)via nitrogen incorporation. Physical Chemistry Chemical Physics, 23(34), 18517–18524. doi: 10.1039/d1cp02313f.
• Lettmann T, & Rohlfing M. (2021). Finite-momentum excitons in rubrene single crystals. Physical Review B, 104(11). doi: 10.1103/PhysRevB.104.115427.

2020

• Niehues I, Marauhn P, Deilmann T, Wigger D, Schmidt R, Arora A, Michaelis de Vasconcellos S, Rohlfing M, and, & Bratschitsch R. (2020). Strain tuning of the Stokes shift in atomically thin semiconductors. Nanoscale, 12(40), 20786–20796. doi: 10.1039/D0NR04557H.
• Arora A, Wessling N K, Deilmann T, Reichenauer T, Steeger P, Kossacki P, Potemski M, Michaelis de Vasconcellos S, Rohlfing M, and, & Bratschitsch R. (2020). Dark trions govern the temperature-dependent optical absorption and emission of doped atomically thin semiconductors. Physical Review B, 101(24). doi: 10.1103/PhysRevB.101.241413.
• Deilmann T, Krüger P, & Rohlfing M. (2020). Ab Initio Studies of Exciton g Factors: Monolayer Transition Metal Dichalcogenides in Magnetic Fields. Physical Review Letters, 124(22), 226402. doi: 10.1103/PhysRevLett.124.226402.
• Deilmann T, Rohlfing M, & Wurstbauer U. (2020). Light--matter interaction in van der Waals hetero-structures. Journal of Physics: Condensed Matter, 32(33), 333002. doi: 10.1088/1361-648x/ab8661.
• Wallauer R, Marauhn P, Reimann J, Zoerb S, Kraus F, Guedde J, Rohlfing M, & Hoefer U. (2020). Momentum-resolved observation of ultrafast interlayer charge transfer between the topmost layers of MoS2. Physical Review B, 102(12). doi: 10.1103/PhysRevB.102.125417.
• Haags A, Reichmann A, Fan Q, Egger L, Kirschner H, Naumann T, Werner S, Vollgraff T, Sundermeyer J, Eschmann L, Yang X, Brandstetter D, Bocquet FC, Koller G, Gottwald A, Richter M, Ramsey MG, Rohlfing M, Puschnig P, Gottfried JM, Soubatch S, & Tautz FS. (2020). Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization. ACS Nano, 14(11), 15766–15775. doi: 10.1021/acsnano.0c06798.
• Eickhoff F, Kolodzeiski E, Esat T, Fournier N, Wagner C, Deilmann T, Temirov R, Rohlfing M, Tautz FS, & Anders FB. (2020). Inelastic electron tunneling spectroscopy for probing strongly correlated many body systems by scanning tunneling microscopy. Physical Review B, 101(12). doi: 10.1103/PhysRevB.101.125405.

2019

• Eschmann L, Sabitova A, Temirov R, Tautz FS, Krueger P, & Rohlfing M. (2019). Coverage-dependent anisotropy of the NTCDA/Ag(111) interface state dispersion. Physical Review B, 100(12). doi: 10.1103/PhysRevB.100.125155.
• Arora A, Deilmann T, Reichenauer T, Kern J, Vasconcellos SM, Rohlfing M, & Bratschitsch R. (2019). Excited-State Trions in Monolayer WS2. Physical Review Letters, 123(16). doi: 10.1103/PhysRevLett.123.167401.
• Gesenhues J, Nabok D, Rohlfing M, & Draxl C. (2019). Analytical representation of dynamical quantities in GW from a matrix resolvent (vol 96, 245124, 2017). Physical Review B, 99(9). doi: 10.1103/PhysRevB.99.099905.
• Lettmann T, & Rohlfing M. (2019). Electronic Excitations of Polythiophene within Many-Body Perturbation Theory with and without the Tamm-Dancoff Approximation. Journal of Chemical Theory and Computation, 15(8), 4547–4554. doi: 10.1021/acs.jctc.9b00223.
• Heissenbüttel M, Marauhn P, Deilmann T, Krüger P, & Rohlfing M. (2019). Nature of the excited states of layered systems and molecular excimers: Exciplex states and their dependence on structure. Physical Review B, 99, 035425. doi: 10.1103/PhysRevB.99.035425.

2018

• Arora A, Deilmann T, Marauhn P, Drüppel M, Schneider R, Molas M R , Vaclavkova D, Michaelis de Vasconcellos S, Rohlfing M, Potemski M, and, & Bratschitsch R. (2018). Valley-contrasting optics of interlayer excitons in Mo- and W-based bulk transition metal dichalcogenides. Nanoscale, 10, 15571–15577. doi: 10.1039/C8NR03764G.
• Mönig, H.; Amirjalayer, S.; Timmer, A.; Hu, Z.-X.; Liu, L.; Díaz Arado, O.; Cnudde, M.; Strassert, C. A.; Ji, W.; Rohlfing, M., & Fuchs, H. (2018). Quantitative assessment of intermolecular interactions by atomic force microscopy imaging using copper oxide tips. Nature Nanotechnology, 13(5), 371–375. doi: 10.1038/s41565-018-0104-4.
• Niehues I, Schmidt R, Drüppel M, Marauhn P, Christiansen D, Selig M, Berghäuser G, Wigger D, Schneider R, Braasch L, Koch R, Castellanos-Gomez A, Kuhn T, Knorr A, Malic E, Rohlfing M, Michaelis de Vasconcellos S, and, & Bratschitsch R. (2018). Strain control of exciton-phonon coupling in atomically thin semiconductors. Nano Letters, 18(3), 1751–1757. doi: 10.1021/acs.nanolett.7b04868.
• Shkrebtii Anatoli, Rohlfing Michael. (2018). Introduction to basic principles of surface structure theoretical simulation. In Chiarotti Gianfranco, Chiaradia Piero (Eds.), Physics of Solid Surfaces: Subvolume B (Landolt-Börnstein, Vol. 45 B) (1^st Ed. , pp. 15–66). Berlin: Springer VDI Verlag.
• Chen T, Hao Y, Jin F, Wei M, Feng J, Jia R, Yi Z, Rohlfing M, Liu C, & Ma Y. (2018). Origin of the deep band-gap state in TiO2(110): dd-sigma bonds between Ti-Ti pairs. Phys. Rev. B, 98, 205135. doi: 10.1103/PhysRevB.98.205135.
• Temirov R, Green MFB, Friedrich N, Leinen P, Esat T, Chmielniak P, Sarwar S, Rawson J, Koegerler P, Wagner C, Rohlfing M, & Tautz FS. (2018). Molecular Model of a Quantum Dot Beyond the Constant Interaction Approximation. Physical Review Letters, 120(20). doi: 10.1103/PhysRevLett.120.206801.
• Niu Y, Gonzalez-Abad S, Frisenda R, Marauhn P, Drueppel M, Gant P, Schmidt R, Taghavi NS, Barcons D, Molina-Mendoza AJ, Vasconcellos SM, Bratschitsch R, Perez De Lara D, Rohlfing M, & Castellanos-Gomez A. (2018). Thickness-Dependent Differential Reflectance Spectra of Monolayer and Few-Layer MoS2, MoSe2, WS2 and WSe2. Nanomaterials, 8(9). doi: 10.3390/nano8090725.
• Drueppel M, Deilmann T, Noky J, Marauhn P, Krueger P, & Rohlfing M. (2018). Electronic excitations in transition metal dichalcogenide monolayers from an LDA plus GdW approach. Physical Review B, 98(15). doi: 10.1103/PhysRevB.98.155433.
• Eickholt P, Noky J, Schwier EF, Shimada K, Miyamoto K, Okuda T, Datzer C, Drueppel M, Krueger P, Rohlfing M, & Donath M. (2018). Location of the valence band maximum in the band structure of anisotropic 1T '-ReSe2. Physical Review B, 97(16). doi: 10.1103/PhysRevB.97.165130.

2017

• Arora A, Drüppel M, Schmidt R, Deilmann T, Schneider R, Molas M R, Marauhn P, Michaelis de Vasconcellos S, Potemski M, Rohlfing M, and, & Bratschitsch R. (2017). Interlayer excitons in a bulk van der Waals semiconductor. Nature Communications, 8(1). doi: 10.1038/s41467-017-00691-5.
• Feng J., Tseng C., Chen T., Leng X., Yin H., Cheng Y., Rohlfing M., & Ma Y. (2017). A new energy transfer channel from carotenoids to chlorophylls in purple bacteria. Nature Communications, 8(1). doi: 10.1038/s41467-017-00120-7.
• Deilmann T., & Rohlfing M. (2017). Huge Trionic Effects in Graphene Nanoribbons. Nano Letters, 17(11), 6833–6837. doi: 10.1021/acs.nanolett.7b03111.
• Arora A, Noky J, Drüppel M, Jariwala B, Deilmann T, Schneider R, Schmidt R, Del Pozo-Zamudio O, Stiehm T, Bhattacharya A, Krüger P, Michaelis de Vasconcellos S, Rohlfing M, & Bratschitsch R. (2017). Highly Anisotropic in-Plane Excitons in Atomically Thin and Bulklike 1T′-ReSe2 . Nano Letters, 17(5), 3202–3207. doi: 10.1021/acs.nanolett.7b00765.
• Frisenda R, Drüppel M, Schmidt R, Michaelis de Vasconcellos S, Perez de Lara D, Bratschitsch R, Rohlfing M, and, & Castellanos-Gomez A. (2017). Biaxial strain tuning of the optical properties of single-layer transition metal dichalcogenides. npj 2D Materials and Applications, 1. doi: 10.1038/s41699-017-0013-7.
• Datzer C., Zumbülte A., Braun J., Förster T., Schmidt A., Mi J., Iversen B., Hofmann P., Minár J., Ebert H., Krüger P., Rohlfing M., & Donath M. (2017). Unraveling the spin structure of unoccupied states in Bi2Se3. Physical Review B, 95(11). doi: 10.1103/PhysRevB.95.115401.
• Gesenhues J., Nabok D., Rohlfing M., & Draxl C. (2017). Analytical representation of dynamical quantities in GW from a matrix resolvent. Physical Review B, 96(24). doi: 10.1103/PhysRevB.96.245124.
• Drüppel M., Deilmann T., Krüger P., & Rohlfing M. (2017). Diversity of trion states and substrate effects in the optical properties of an MoS2 monolayer. Nature Communications, 8(1). doi: 10.1038/s41467-017-02286-6.

2016

• Förster Tobias, Krüger Peter, Rohlfing Michael. (2016). GW calculations for Bi2Te3 and Sb2Te3 thin films: Electronic and topological properties. Physical Review B - Condensed Matter, 93(20), 205442. doi: 10.1103/PhysRevB.93.205442.
• Deilmann T, Drüppel M, & Rohlfing M. (2016). Three-particle correlation from a Many-Body Perspective: Trions in a Carbon Nanotube. Physical Review Letters, 116(19), 196804. doi: 10.1103/PhysRevLett.116.196804.
• Schmidt R., Niehues I., Schneider R., Drüppel M., Deilmann T., Rohlfing M., De Vasconcellos S., Castellanos-Gomez A., & Bratschitsch R. (2016). Reversible uniaxial strain tuning in atomically thin WSe2 . 2D Materials, 3(2). doi: 10.1088/2053-1583/3/2/021011.
• Esat T., Lechtenberg B., Deilmann T., Wagner C., Krüger P., Temirov R., Rohlfing M., Anders F., & Tautz F. (2016). A chemically driven quantum phase transition in a two-molecule Kondo system. Nature Physics, 12(9), 867–873. doi: 10.1038/nphys3737.
• Green MFB, Wagner C, Leinen P, Deilmann T, Krüger P, Rohlfing M, Tautz FS, & Temirov R. (2016). Scanning quantum dot microscopy: A quantitative method to measure local electrostatic potential near surfaces. Japanese Journal of Applied Physics, 55(8S1), 08NA04. doi: 10.7567/JJAP.55.08NA04.
• Schmidt, R; Niehues, I; Schneider, R; Drüppel, M; Deilmann, T; Rohlfing, M; Michaelis de Vasconcellos, S; Castellanos-Gomez, A; Bratschitsch, R. (2016). Reversible uniaxial strain tuning in atomically thin WSe2. 2D Materials, 3, Article 021011.

2015

• Förster T, Krüger P, & Rohlfing M. (2015). Two-dimensional topological phases and electronic spectrum of Bi2Se3 thin films from GW calculations. Physical Review B - Condensed Matter, 92(20), 201404. doi: 10.1103/PhysRevB.92.201404.
• Förster T, Krüger P, & Rohlfing M. (2015). Ab initio studies of adatom- and vacancy-induced band bending in Bi2Se3. Physical Review B - Condensed Matter, 91(3), 035313. doi: 10.1103/PhysRevB.91.035313.
• Esat T, Deilmann T, Lechtenberg B, Wagner C, Krüger P, Temirov R, Anders FB, Rohlfing M, & Tautz FS. (2015). Transfering spin into an extended π orbital of a large molecule. Phys. Rev. B, 91, 144415. doi: 10.1103/PhysRevB.91.144415.
• Pan B., Wang N., & Rohlfing M. (2015). Electron–hole excitations and optical spectra of bulk SrO from many-body perturbation theory. Applied Physics A, 120(2), 587–593. doi: 10.1007/s00339-015-9220-2.
• Wagner C., Green M., Leinen P., Deilmann T., Krüger P., Rohlfing M., Temirov R., & Tautz F. (2015). Scanning Quantum Dot Microscopy. Physical Review Letters, 115(2). doi: 10.1103/PhysRevLett.115.026101.

2014

• Wagner C., Fournier N., Ruiz V.G., Li C., Müllen K., Rohlfing M., Tkatchenko A., Temirov R., and Tautz F.S. (2014). Non-additivity of molecule-surface van der Waals potentials from force measurements. Nature Communications, 5, 5568. doi: 10.1038/ncomms6568.
• Drüppel Matthias, Krüger Peter, Rohlfing Michael. (2014). Strain tuning of Dirac states at the SnTe (001) surface. Physical Review B - Condensed Matter, 90(15). doi: 10.1103/PhysRevB.90.155312.
• Baumeier B., Rohlfing M., and, & Andrienko D. (2014). Electronic Excitations in Push-Pull Oligomers and Their Complexes with Fullerene from Many-Body Green's Functions Theory with Polarizable Embedding. Journal of Chemical Theory and Computation, 2014(10), 3104–3110. doi: 10.1021/ct500479f.
• H. Yin, Y. Ma, J. Mu, C. Liu, and M. Rohlfing. (2014). Charge-Transfer Excited States in Aqueous DNA: Insights from Many-Body Green's Function Theory. Physical Review Letters, 112, 228301. doi: 10.1103/PhysRevLett.112.228301.
• Deilmann T., Kruger P., Rohlfing M., & Wegner D. (2014). Adsorption and STM imaging of tetracyanoethylene on Ag(001): An ab initio study. Physical Review B, 89(4). doi: 10.1103/PhysRevB.89.045405.

2013

• Jiang Y.-F., Wang N.-P., and, & Rohlfing M. (2013). Electronic excitations of bulk LiCl from many-body perturbation theory. The Journal of Chemical Physics, 139, 214710. doi: 10.1063/1.4835695.
• Greuling A., Temirov R., Lechtenberg B., Anders F.B., Rohlfing M., and Tautz F.S. (2013). Spectral properties of a molecular wire in the Kondo Regime. physica status solidi (b), 250(11), 2386–2393. doi: 10.1002/pssb.201349238.
• Mu J., Ma Y., Yin H., Liu C., and, & Rohlfing M. (2013). Photoluminescence of Single-Walled Carbon Nanotubes: The Role of Stokes Shift and Impurity Levels. Physical Review Letters, 111, 137401. doi: 10.1103/PhysRevLett.111.137401.
• Jiang Y.-F., Wang N.-P., and, & Rohlfing M. (2013). Quasiparticle band structure and optical spectrum of LiBr. European Physical Journal B - Condensed Matter, 86(10), 1–6. doi: 10.1140/epjb/e2013-40520-6.

2012

• Löser K., Wenderoth M., Spaeth T.K.A., Garleff J.K., Ulbrich R.G., Pötter M., and, & Rohlfing M. (2012). Spectroscopy of positively and negatively buckled Domains on Si(111)-2x1. Physical Review B, 86, 085303. doi: 10.1103/PhysRevB.86.085303.
• Rohlfing M. (2012). Redshift of excitons in carbon nanotubes caused by the environment polarizability. Physical Review Letters, 108(8). doi: 10.1103/PhysRevLett.108.087402.
• Baumeier B., Andrienko D., Ma Y., & Rohlfing M. (2012). Excited states of dicyanovinyl-substituted oligothiophenes from many-body Green's functions theory. Journal of Chemical Theory and Computation, 8(3), 997–1002. doi: 10.1021/ct2008999.
• Baumeier B., Andrienko D., & Rohlfing M. (2012). Frenkel and charge-transfer excitations in donor-acceptor complexes from many-body green's functions theory. Journal of Chemical Theory and Computation, 8(8), 2790–2795. doi: 10.1021/ct300311x.

2011

• Schütte J., Bechstein R., Rahe P., Langhals H., Rohlfing M., & Kühnle A. (2011). Single-molecule switching with non-contact atomic force microscopy. Nanotechnology, 22(24). doi: 10.1088/0957-4484/22/24/245701.
• Yi Z., Ma Y., & Rohlfing M. (2011). Silicon donors at the GaAs(110) surface: A first principles study. Journal of Physical Chemistry C, 115(47), 23455–23462. doi: 10.1021/jp2081403.
• Toher C., Temirov R., Greuling A., Pump F., Kaczmarski M., Cuniberti G., Rohlfing M., & Tautz F. (2011). Electrical transport through a mechanically gated molecular wire. Physical Review B, 83(15). doi: 10.1103/PhysRevB.83.155402.
• Brumme T., Neucheva O., Toher C., Gutiérrez R., Weiss C., Temirov R., Greuling A., Kaczmarski M., Rohlfing M., Tautz F., & Cuniberti G. (2011). Dynamical bistability of single-molecule junctions: A combined experimental and theoretical study of PTCDA on Ag(111). Physical Review B, 84(11). doi: 10.1103/PhysRevB.84.115449.
• Greuling A., Rohlfing M., Temirov R., Tautz F., & Anders F. (2011). Ab initio study of a mechanically gated molecule: From weak to strong correlation. Physical Review B, 84(12). doi: 10.1103/PhysRevB.84.125413.

2010

• Rahe P., Nimmrich M., Greuling A., Schütte J., Stará I., Rybáček J., Huerta-Angeles G., Starý I., Rohlfing M., & Kühnle A. (2010). Toward molecular nanowires self-assembled on an insulating substrate: Heptahelicene-2-carboxylic acid on Calcite (1014). Journal of Physical Chemistry C, 114(3), 1547–1552. doi: 10.1021/jp911287p.
• Yi Z., Ma Y., Rohlfing M., Silkin V., & Chulkov E. (2010). Quasiparticle band structures and lifetimes in noble metals using Gaussian orbital basis sets. Physical Review B, 81(12). doi: 10.1103/PhysRevB.81.125125.
• Bussetti G., Violante A., Bonanni B., Cirilli S., Goletti C., Chiaradia P., Chiarotti G., & Rohlfing M. (2010). Optical absorption measurements of electron quantum confinement in Si (111 ) -2×1 surface chains. Physical Review B, 82(15). doi: 10.1103/PhysRevB.82.153304.
• Ma Y., Rohlfing M., & Molteni C. (2010). Modeling the excited states of biological chromophores within many-body green's function theory. Journal of Chemical Theory and Computation, 6(1), 257–265. doi: 10.1021/ct900528h.
• Weiss C., Wagner C., Kleimann C., Rohlfing M., Tautz F., & Temirov R. (2010). Imaging Pauli repulsion in scanning tunneling microscopy. Physical Review Letters, 105(8). doi: 10.1103/PhysRevLett.105.086103.
• Eglitis R., & Rohlfing M. (2010). First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces. Journal of Physics Condensed Matter, 22(41). doi: 10.1088/0953-8984/22/41/415901.
• Ma Y., Rohlfing M., & Gali A. (2010). Excited states of the negatively charged nitrogen-vacancy color center in diamond. Physical Review B, 81(4). doi: 10.1103/PhysRevB.81.041204.
• Rohlfing M. (2010). Electronic excitations from a perturbative LDA+GdW approach. Physical Review B, 82(20). doi: 10.1103/PhysRevB.82.205127.
• Kaczmarski M., Ma Y., & Rohlfing M. (2010). Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory. Physical Review B, 81(11). doi: 10.1103/PhysRevB.81.115433.
• Kaczmarski M., & Rohlfing M. (2010). Diabatic electronic states from many-body perturbation theory. Journal of Physics B: Atomic, Molecular and Optical Physics, 43(5). doi: 10.1088/0953-4075/43/5/051001.
• Greuling A., Rahe P., Kaczmarski M., Kühnle A., & Rohlfing M. (2010). Combined NC-AFM and DFT study of the adsorption geometry of trimesic acid on rutile TiO2(110). Journal of physics. Condensed matter : an Institute of Physics journal, 22(34), 345008. doi: 10.1088/0953-8984/22/34/345008.
• Greuling A., Rahe P., Kaczmarski M., Kühnle A., & Rohlfing M. (2010). Combined NC-AFM and DFT study of the adsorption geometry of trimesic acid on rutile TiO2(110). Journal of Physics Condensed Matter, 22(34). doi: 10.1088/0953-8984/22/34/345008.

2009

• Rohlfing M. (2009). Ionic displacement caused by electronic excitations. Comptes Rendus Physique, 10(6), 528–536. doi: 10.1016/j.crhy.2009.07.001.
• Schütte J., Bechstein R., Rahe P., Rohlfing M., Kühnle A., & Langhals H. (2009). Imaging perylene derivatives on rutile TiO2 (110) by noncontact atomic force microscopy. Physical Review B, 79(4). doi: 10.1103/PhysRevB.79.045428.
• Ma Y., Rohlfing M., & Molteni C. (2009). Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening. Physical Review B, 80(24). doi: 10.1103/PhysRevB.80.241405.
• Schütte J., Bechstein R., Rohlfing M., Reichling M., & Kühnle A. (2009). Cooperative mechanism for anchoring highly polar molecules at an ionic surface. Physical Review B, 80(20). doi: 10.1103/PhysRevB.80.205421.

2008

• Rohlfing M, Wang N-P, Krüger P, & Pollmann J. (2008). Desorption force on hydrogen atoms from resonant excitations of the H:Si(0 0 1)-(2 × 1) surface. Surface Science, 602(20), 3208–3211.
• Pump F., Temirov R., Neucheva O., Soubatch S., Tautz S., Rohlfing M., & Cuniberti G. (2008). Quantum transport through STM-lifted single PTCDA molecules. Applied Physics A: Materials Science and Processing, 93(2), 335–343. doi: 10.1007/s00339-008-4837-z.
• Ma Y., & Rohlfing M. (2008). Optical excitation of deep defect levels in insulators within many-body perturbation theory: The F center in calcium fluoride. Physical Review B, 77(11). doi: 10.1103/PhysRevB.77.115118.
• Bussetti G., Goletti C., Chiaradia P., Rohlfing M., Betti M., Bussolotti F., Cirilli S., Mariani C., & Kanjilal A. (2008). Dispersion of surface bands and chain coupling at Si and Ge(1 1 1) surfaces. Surface Science, 602(7), 1423–1427. doi: 10.1016/j.susc.2008.02.001.
• Rohlfing M., & Bredow T. (2008). Binding energy of adsorbates on a noble-metal surface: Exchange and correlation effects. Physical Review Letters, 101(26). doi: 10.1103/PhysRevLett.101.266106.

2007

• Ma Y., & Rohlfing M. (2007). Quasiparticle band structure and optical spectrum of Ca F2. Physical Review B, 75(20). doi: 10.1103/PhysRevB.75.205114.
• Schoke B., Merschjann C., Torbrügge S., Imlau M., & Rohlfing M. (2007). Influence of intrinsic and extrinsic defects on the recombination behavior of light-induced hole polarons. In Nonlinear Optics: Materials, Fundamentals and Applications, NLO 2007, Kona, HI, usa Optical Society of America.
• Kutschera M., Weinelt M., Rohlfing M., & Fauster T. (2007). Image-potential-induced surface state at Si(100). Applied Physics A: Materials Science and Processing, 88(3), 519–526. doi: 10.1007/s00339-007-4074-x.
• Garleff J., Wenderoth M., Ulbrich R., Sürgers C., Löhneysen H., & Rohlfing M. (2007). Identification of P dopants at nonequivalent lattice sites of the Si (111) -(2×1) surface. Physical Review B, 76(12). doi: 10.1103/PhysRevB.76.125322.
• Schreiber F., Gerlach A., Koch N., Zojer E., Sokolowski M., Tautz F., Rohlfing M., & Umbach E. (2007). Comment on "electron Core-Hole Interaction and Its Induced Ionic Structural Relaxation in Molecular Systems under X-Ray Irradiation". Physical Review Letters, 99(5). doi: 10.1103/PhysRevLett.99.059601.
• Rohlfing M., Temirov R., & Tautz F. (2007). Adsorption structure and scanning tunneling data of a prototype organic-inorganic interface: PTCDA on Ag(111). Physical Review B, 76(11). doi: 10.1103/PhysRevB.76.115421.
• Carbogno C., Groß A., & Rohlfing M. (2007). Ab initio investigation of the laser induced desorption of iodine from KI(100). Applied Physics A: Materials Science and Processing, 88(3), 579–586. doi: 10.1007/s00339-007-4046-1.

2006

• Wang N-P, Rohlfing M, Krüger P, & Pollmann J. (2006). Electronic excitations of the H:Si(001)-(2×1) monohydride surface: First-principles calculations. Physical Review B, 74(15).
• Weinhold M., Soubatch S., Temirov R., Rohlfing M., Jastorff B., Tautz F., & Doose C. (2006). Structure and bonding of the multifunctional amino acid L-DOPA on Au(110). Journal of Physical Chemistry B, 110(47), 23756–23769. doi: 10.1021/jp064956t.
• Kraft A., Temirov R., Henze S., Soubatch S., Rohlfing M., & Tautz F. (2006). Lateral adsorption geometry and site-specific electronic structure of a large organic chemisorbate on a metal surface. Physical Review B, 74(4). doi: 10.1103/PhysRevB.74.041402.

2005

• Wang N-P, Rohlfing M, Krüger P, & Pollmann J. (2005). Femtosecond dynamics of excited states of CO adsorbed on MgO(001)-(1 X 1). Physical Review B, 71(4), 1–12.
• Rohlfing M, Wang NP, Krüger P, & Pollmann J. (2005). Dynamics of excited electronic states at clean and adsorbate-covered insulator surfaces. Surface Science, 593, 19. doi: 10.1016/j.susc.2005.06.041.
• Niehaus T., Rohlfing M., Della Sala F., Di Carlo A., & Frauenheim T. (2005). Quasiparticle energies for large molecules: A tight-binding-based Green's-function approach. Physical Review A, 71(2). doi: 10.1103/PhysRevA.71.022508.
• Oszwałdowski R., Reichelt M., Meier T., Koch S., & Rohlfing M. (2005). Nonlinear optical response of the Si(111)-(2×1) surface exciton: Influence of biexciton many-body correlations. Physical Review B, 71(23). doi: 10.1103/PhysRevB.71.235324.
• Hauschild A., Karki K., Cowie B., Rohlfing M., Tautz F., & Sokolowski M. (2005). Molecular distortions and chemical bonding of a large π-conjugated molecule on a metal surface. Physical Review Letters, 94(3). doi: 10.1103/PhysRevLett.94.036106.
• Weinelt M., Kutschera M., Schmidt R., Orth C., Fauster T., & Rohlfing M. (2005). Electronic structure and electron dynamics at Si(100). Applied Physics A, 80(5), 995–1003. doi: 10.1007/s00339-004-3127-7.
• Rurali R., Lorente N., Ordejón P., Hauschild A., Karki K., Cowie B., Rohlfing M., Tautz F., & Sokolowski M. (2005). Comment on "molecular distortions and chemical bonding of a large π-conjugated molecule on a metal surface". Physical Review Letters, 95(20). doi: 10.1103/PhysRevLett.95.209601.

2004

• Wang N-P, Rohlfing M, Krüger P, & Pollmann J. (2004). Fast initial decay of molecular excitations at insulator surfaces. Physical Review Letters, 92(21), 1. doi: 10.1103/PhysRevLett.92.216805.
• Wang N-P, Rohlfing M, Krüger P, & Pollmann J. (2004). Electronic excitations of CO adsorbed on MgO(001). Applied Physics A, 78(2), 213–221.
• Attacho E., Rohlfing M., Côtó M., Haynes P., Needs R., & Molteni C. (2004). Structural relaxations in electronically excited poly(para-phenylene). Physical Review Letters, 93(11). doi: 10.1103/PhysRevLett.93.116401.
• Weinelt M., Kutschera M., Fauster T., & Rohlfing M. (2004). Dynamics of exciton formation at the Si(100) c(4 × 2) surface. Physical Review Letters, 92(12), 126801–1. doi: 10.1103/PhysRevLett.92.126801.
• Tiago M., Rohlfing M., & Louie S. (2004). Bound excitons and optical properties of bulk trans-polyacetylene. Physical Review B - Condensed Matter, 70(19), 1–4. doi: 10.1103/PhysRevB.70.193204.
• Garleff J., Wenderoth M., Sauthoff K., Ulbrich R., & Rohlfing M. (2004). 2 X 1 reconstructed Si(111) surface: STM experiments versus ab initio calculations. Physical Review B, 70(24), 1–7. doi: 10.1103/PhysRevB.70.245424.

2003

• Wang N-P, Rohlfing M, Krüger P, & Pollmann J. (2003). Quasiparticle band structure and optical spectrum of LiF(001). Physical Review B - Condensed Matter, 67(11), 1151111–11511111.
• Rohlfing M, Wang N-P, Krüger P, & Pollmann J. (2003). Image States and Excitons at Insulator Surfaces with Negative Electron Affinity. Physical Review Letters, 91(25), 2568021–2568024.
• Reichelt M., Meier T., Koch S., & Rohlfing M. (2003). Theory for the nonlinear optical response of semiconductor surfaces: Application to the optical Stark effect and spectral oscillations of the Si(111)-(2x1) surface exciton. Physical Review B - Condensed Matter, 68(4), 453301–453306.
• Reichelt M., Meier T., Rohlfing M., & Koch S. (2003). Microscopic theory for the nonlinear optical response of the Si(111)-(2×1) surface exciton. Physica Status Solidi (B) - Basic Solid State Physics, 238(3), 525–528. doi: 10.1002/pssb.200303180.
• Sökeland F., Rohlfing M., Krüger P., & Pollmann J. (2003). Density functional and quasiparticle band-structure calculations for GaxAl1-xN and GaxIn1-xN alloys. Physical Review B - Condensed Matter, 68(7), 752031–7520311.

2002

• Rohlfing M., & Pollmann J. (2002). Localization of optically excited states by self-trapping. Physical Review Letters, 88(17), 1768011–1768014.
• Kentsch C., Kutschera M., Weinelt M., Fauster T., & Rohlfing M. (2002). Electronic structure of Si(100) surfaces studied by two-photon photoemission. Physical Review B - Condensed Matter, 65(3), 353231–353239.

2001

• Rohlfing M. (2001). Quasiparticle spectrum and optical excitations of semiconductor surfaces. Applied Physics A, 72(4), 413–419.
• Strocov V., Charrier A., Themlin J., Rohlfing M., Claessen R., Barrett N., Avila J., Sanchez J., & Asensio M. (2001). Photoemission from graphite: Intrinsic and self-energy effects. Physical Review B - Condensed Matter, 64(7), 751051–751056. doi: 10.1103/PhysRevB.64.075105.
• Grossman J., Rohlfing M., Mitas L., Louie S., & Cohen M. (2001). High accuracy many-body calculational approaches for excitations in molecules. Physical Review Letters, 86(3), 472–475. doi: 10.1103/PhysRevLett.86.472.
• Rohlfing M., Tiago M., & Louie S. (2001). First-principles calculation of optical absorption spectra in conjugated polymers: Role of electron-hole interaction. Synthetic Metals, 116(null), 101–105. doi: 10.1016/S0379-6779(00)00524-5.
• Rohlfing M., & Pollmann J. (2001). Dielectric function and reflectivity spectrum of SiC polytypes. Physical Review B - Condensed Matter, 63(12), 1252011–1252019.
• Rohlfing M. (2001). Theory of excitons in low-dimensional systems. Physica Status Solidi a Applied Research, 188(4), 1243–1250.

2000

• Rohlfing M., & Pollmann J. (2000). U Parameter of the Mott-Hubbard Insulator 6H-SiC(0001)-(√3 times; √3) R30°: An Ab Initio Calculation. Physical Review Letters, 84(1), 135–138.
• Strocov V., Blaha P., Starnberg H., Rohlfing M., Claessen R., Debever J., & Themlin J. (2000). Three-dimensional unoccupied band structure of graphite: Very-low-energy electron diffraction and band calculations. Physical Review B - Condensed Matter, 61(7), 4994–5001.
• Rohlfing M., Palummo M., Onida G., Del, & Sole R. (2000). Structural and optical properties of the Ge(111)-(2 × 1) surface. Physical Review Letters, 85(25), 5440–5443. doi: 10.1103/PhysRevLett.85.5440.
• Chang E., Rohlfing M., & Louie S. (2000). First-principles study of optical excitations in alpha quartz. In Optical Properties of Materials, Boston, MA, usa , pp. 3–7.
• Rohlfing M. (2000). Excitons in low-dimensional systems: Conjugated polymers and semiconductor surfaces. In Optical Properties of Materials, Boston, MA, usa , pp. 47–58.
• Chang E., Rohlfing M., & Louie S. (2000). Excitons and optical properties of α-quartz. Physical Review Letters, 85(12), 2613–2616.
• Rohlfing M. (2000). Excited states of molecules from Green's function perturbation techniques. International Journal of Quantum Chemistry, 80(null), 807–815.
• Rohlfing M., & Louie S. (2000). Electron-hole excitations and optical spectra from first principles. Physical Review B - Condensed Matter, 62(8), 4927–4944.

1999

• Rohlfing M., & Louie S. (1999). Optical Excitations in Conjugated Polymers. Physical Review Letters, 82(9), 1959–1962.
• Rohlfing M., & Louie S. (1999). Excitons and optical spectrum of the Si(111)-(2 × 1) surface. Physical Review Letters, 83(4), 856–859.
• Rohlfing M., & Louie S. (1999). Optical reflectivity of the Si(111)-(2×1) surface - the role of the electron-hole interaction. Physica Status Solidi a Applied Research, 175(1), 17–22.

1998

• Rohlfing M, Krüger P, & Pollmann J. (1998). Role of semicore d electrons in quasiparticle band-structure calculations. Physical Review B - Condensed Matter, 57(11), 6485–6492.
• Rohlfing M., & Louie S. (1998). Quasiparticle band structure of HgSe. Physical Review B - Condensed Matter, 57(16).
• Rohlfing M., & Louie S. (1998). Excitonic effects and the optical absorption spectrum of hydrogenated Si clusters. Physical Review Letters, 80(15), 3320–3323.
• Rohlfing M., & Louie S. (1998). Electron-hole excitations in semiconductors and insulators. Physical Review Letters, 81(11), 2312–2315.
• Cervantes P., Williams Q., Côté M., Rohlfing M., Cohen M., & Louie S. (1998). Band structures of CsCl-structured BaS and CaSe at high pressure: Implications for metallization pressures of the alkaline earth chalcogenides. Physical Review B - Condensed Matter, 58(15), 9793–9800.

1997

• Rohlfing M, Krüger P, & Pollmann J. (1997). Quasiparticle calculations of surface core-level shifts. Physical Review B - Condensed Matter, 56(4), 2191–2197.
• Rohlfing M, Krüger P, & Pollmann J. (1997). Quasiparticle calculations of semicore states in Si, Ge, and CdS. Physical Review B - Condensed Matter, 56(12), R7065–R7068.

1996

• Rohlfing M, Krüger P, & Pollmann J. (1996). Quasiparticle band structures of clean, hydrogen-, and sulfur-terminated Ge(001) surfaces. Physical Review B - Condensed Matter, 54(19), 13759–13766.
• Sabisch M, Krüger P, Mazur A, Rohlfing M, & Pollmann J. (1996). First-principles calculations of β-SiC(001) surfaces. Physical Review B - Condensed Matter, 53(19), 13121–13132. doi: 10.1103/PhysRevB.53.13121.
• Pollmann J, Krüger P, Rohlfing M, Sabisch M, & Vogel D. (1996). Ab initio calculations of structural and electronic properties of prototype surfaces of group IV, III-V and II-VI semiconductors. Applied Surface Science, 104-105, 1–16. doi: 10.1016/S0169-4332(96)00114-6.

1995

• Rohlfing M, Krüger P, & Pollmann J. (1995). Quasiparticle band structure of CdS. Physical Review Letters, 75(19), 3489–3492.
• Rohlfing M, Krüger P, & Pollmann J. (1995). Metallic nature of the symmetric dimer model of Si(001)-(2×1). Physical Review B - Condensed Matter, 52(19), 13753–13756.
• Rohlfing M, Krüger P, & Pollmann J. (1995). Efficient scheme for GW quasiparticle band-structure calculations with applications to bulk Si and to the Si(001)-(2×1) surface. Physical Review B - Condensed Matter, 52(3), 1905–1917.

1993

• Rohlfing M., Krüger P., & Pollmann J. (1993). Quasiparticle band-structure calculations for C, Si, Ge, GaAs, and SiC using Gaussian-orbital basis sets. Physical Review B - Condensed Matter, 48(24), 17791–17805. doi: 10.1103/PhysRevB.48.17791.