@articleWitte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017, title=[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus, DOI=10.1002/jcc.24798, journal=Journal of Computational Chemistry, author=Witte, Matthias and Rohrmüller, Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja, year=2017, pages=1752–1761 
LibreCat: /record/13422
DOI: 10.1002/jcc.24798

@articleTebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et al._2017, title=On-Surface Site-Selective Cyclization of Corrole Radicals, DOI=10.1021/acsnano.7b00766, journal=ACS Nano, author=Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al., year=2017, pages=3383–3391 
LibreCat: /record/13423
DOI: 10.1021/acsnano.7b00766

@articleAldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et al._2017, title=X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization, volume=121, DOI=10.1021/acs.jpcc.6b09935, journal=The Journal of Physical Chemistry C, author=Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al., year=2017, pages=2192–2200 
LibreCat: /record/13424
DOI: 10.1021/acs.jpcc.6b09935

@articleRohrmüller_Schmidt_Gerstmann_2017, title=Electron paramagnetic resonance calculations for hydrogenated Si surfaces, volume=95, DOI=10.1103/physrevb.95.125310, number=12, journal=Physical Review B, author=Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe, year=2017 
LibreCat: /record/13425
DOI: 10.1103/physrevb.95.125310

@articleEdler_Miccoli_Stöckmann_Pfnür_Braun_Neufeld_Sanna_Schmidt_Tegenkamp_2017, title=Tuning the conductivity along atomic chains by selective chemisorption, volume=95, DOI=10.1103/physrevb.95.125409, number=12, journal=Physical Review B, author=Edler, F. and Miccoli, I. and Stöckmann, J. P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C., year=2017 
LibreCat: /record/13426
DOI: 10.1103/physrevb.95.125409

@articleNozaki_Lücke_Schmidt_2017, title=Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing, DOI=10.1021/acs.jpclett.6b02989, journal=The Journal of Physical Chemistry Letters, author=Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero, year=2017, pages=727–732 
LibreCat: /record/13427
DOI: 10.1021/acs.jpclett.6b02989

@articleFriedrich_Schmidt_Schindlmayr_Sanna_2017, title=Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory, volume=1, DOI=10.1103/PhysRevMaterials.1.034401, number=3034401, journal=Physical Review Materials, publisher=American Physical Society, author=Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone, year=2017 
LibreCat: /record/10021
DOI: 10.1103/PhysRevMaterials.1.034401
WoS: 000416562300001

@articleSchmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title=Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory, volume=2017, DOI=10.1155/2017/3981317, number=3981317, journal=Advances in Materials Science and Engineering, publisher=Hindawi, author=Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno, year=2017 
LibreCat: /record/10023
DOI: 10.1155/2017/3981317
WoS: 000394873300001

@articleGiannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et al._2017, title=Advanced capabilities for materials modelling with Quantum ESPRESSO, volume=29, DOI=10.1088/1361-648x/aa8f79, number=46465901, journal=Journal of Physics: Condensed Matter, author=Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al., year=2017 
LibreCat: /record/13803
DOI: 10.1088/1361-648x/aa8f79

@articleLiebhaber_Halbig_Bass_Geurts_Neufeld_Sanna_Schmidt_Speiser_Räthel_Chandola_et al._2016, title=Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations, volume=94, DOI=10.1103/physrevb.94.235304, number=23, journal=Physical Review B, author=Liebhaber, M. and Halbig, B. and Bass, U. and Geurts, J. and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Speiser, E. and Räthel, J. and Chandola, S. and et al., year=2016 
LibreCat: /record/13458
DOI: 10.1103/physrevb.94.235304

@articlePaulheim_Marquardt_Sokolowski_Hochheim_Bredow_Aldahhak_Rauls_Schmidt_2016, title=Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces, volume=18, DOI=10.1039/c6cp05661j, journal=Physical Chemistry Chemical Physics, author=Paulheim, A. and Marquardt, C. and Sokolowski, M. and Hochheim, M. and Bredow, T. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero, year=2016, pages=32891–32902 
LibreCat: /record/13459
DOI: 10.1039/c6cp05661j

@articleRiefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title=LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects, volume=93, DOI=10.1103/PhysRevB.93.075205, number=7075205, journal=Physical Review B, publisher=American Physical Society, author=Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero, year=2016 
LibreCat: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004

@articleFriedrich_Schindlmayr_Schmidt_Sanna_2016, title=LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles, volume=253, DOI=10.1002/pssb.201552576, number=4, journal=Physica Status Solidi B, publisher=Wiley-VCH, author=Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone, year=2016, pages=683–689 
LibreCat: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

@articleTimmer_Oelke_Dues_Sanna_Schmidt_Franz_Appelfeller_Dähne_Wollschläger_2016, title=Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111), volume=94, DOI=10.1103/physrevb.94.205431, number=20, journal=Physical Review B, author=Timmer, F. and Oelke, R. and Dues, C. and Sanna, S. and Schmidt, Wolf Gero and Franz, M. and Appelfeller, S. and Dähne, M. and Wollschläger, J., year=2016 
LibreCat: /record/13475
DOI: 10.1103/physrevb.94.205431

@articleVollmers_Müller_Hoffmann_Herres-Pawlis_Rohrmüller_Schmidt_Gerstmann_Bauer_2016, title=Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State, volume=55, DOI=10.1021/acs.inorgchem.6b01704, journal=Inorganic Chemistry, author=Vollmers, Nora Jenny and Müller, Patrick and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe and Bauer, Matthias, year=2016, pages=11694–11706 
LibreCat: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

@articleWitte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et al._2016, title=Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2, volume=37, DOI=10.1002/jcc.24439, number=23–24, journal=Journal of Computational Chemistry, author=Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and et al., year=2016, pages=2181–2192 
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

@articleSpeiser_Esser_Wippermann_Schmidt_2016, title=Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires, volume=94, DOI=10.1103/physrevb.94.075417, number=7, journal=Physical Review B, author=Speiser, E. and Esser, N. and Wippermann, S. and Schmidt, Wolf Gero, year=2016 
LibreCat: /record/13478
DOI: 10.1103/physrevb.94.075417

@articleLücke_Ortmann_Panhans_Sanna_Rauls_Gerstmann_Schmidt_2016, title=Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles, volume=120, DOI=10.1021/acs.jpcb.6b03598, journal=The Journal of Physical Chemistry B, author=Lücke, Andreas and Ortmann, Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe and Schmidt, Wolf Gero, year=2016, pages=5572–5580 
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

@articlePaulheim_Marquardt_Aldahhak_Rauls_Schmidt_Sokolowski_2016, title=Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces, volume=10, DOI=10.1021/acs.jpcc.6b01956, journal=The Journal of Physical Chemistry C, author=Paulheim, A. and Marquardt, C. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero and Sokolowski, M., year=2016, pages=11926–11937 
LibreCat: /record/13480
DOI: 10.1021/acs.jpcc.6b01956

@articleJeckelmann_Sanna_Schmidt_Speiser_Esser_2016, title=Grand canonical Peierls transition in In/Si(111), volume=93, DOI=10.1103/physrevb.93.241407, number=24, journal=Physical Review B, author=Jeckelmann, Eric and Sanna, Simone and Schmidt, Wolf Gero and Speiser, Eugen and Esser, Norbert, year=2016 
LibreCat: /record/13481
DOI: 10.1103/physrevb.93.241407