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79 Publications
2018 | Journal Article | LibreCat-ID: 10016
@article{Paszkiewicz_Biktagirov_Aldahhak_Allegretti_Rauls_Schöfberger_Schmidt_Barth_Gerstmann_Klappenberger_2018, title={Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis}, DOI={10.1021/acs.jpclett.8b02525}, journal={The Journal of Physical Chemistry Letters}, author={Paszkiewicz, Mateusz and Biktagirov, Timur and Aldahhak, Hazem and Allegretti, Francesco and Rauls, Eva and Schöfberger, Wolfgang and Schmidt, Wolf Gero and Barth, Johannes V. and Gerstmann, Uwe and Klappenberger, Florian}, year={2018}, pages={6412–6420} }
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 10019
@article{Aldahhak_Paszkiewicz_Rauls_Allegretti_Tebi_Papageorgiou_Zhang_Zhang_Lin_Paintner_et al._2018, title={Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)}, DOI={10.1002/chem.201705921}, journal={Chemistry - A European Journal}, author={Aldahhak, Hazem and Paszkiewicz, M. and Rauls, E. and Allegretti, F. and Tebi, S. and Papageorgiou, A. C. and Zhang, Y.-Q. and Zhang, L. and Lin, T. and Paintner, T. and et al.}, year={2018}, pages={6787–6797} }
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13405
@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}, DOI={10.1002/jcc.25641}, journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }
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| DOI
2018 | Journal Article | LibreCat-ID: 13403
@article{Biktagirov_Schmidt_Gerstmann_Yavkin_Orlinskii_Baranov_Dyakonov_Soltamov_2018, title={Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC}, volume={98}, DOI={10.1103/physrevb.98.195204}, number={19}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe and Yavkin, Boris and Orlinskii, Sergei and Baranov, Pavel and Dyakonov, Vladimir and Soltamov, Victor}, year={2018} }
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| DOI
2018 | Journal Article | LibreCat-ID: 13404
@article{Braun_Gerstmann_Schmidt_2018, title={Spin pairing versus spin chains at Si(553)-Au surfaces}, volume={98}, DOI={10.1103/physrevb.98.121402}, number={12}, journal={Physical Review B}, author={Braun, Christian and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2018} }
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2017 | Journal Article | LibreCat-ID: 13290
@article{Bouldi_Vollmers_Delpy-Laplanche_Joly_Juhin_Sainctavit_Brouder_Calandra_Paulatto_Mauri_et al._2017, title={X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra}, volume={96}, DOI={10.1103/physrevb.96.085123}, number={8}, journal={Physical Review B}, publisher={American Physical Society}, author={Bouldi, N. and Vollmers, N. J. and Delpy-Laplanche, C. G. and Joly, Y. and Juhin, A. and Sainctavit, Ph. and Brouder, Ch. and Calandra, M. and Paulatto, L. and Mauri, F. and et al.}, year={2017}, pages={085123} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13417
@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}, DOI={10.1002/jcc.24878}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }
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| DOI
2017 | Journal Article | LibreCat-ID: 13419
@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et al._2017, title={Optically excited structural transition in atomic wires on surfaces at the quantum limit}, volume={544}, DOI={10.1038/nature21432}, journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }
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| DOI
2017 | Journal Article | LibreCat-ID: 13422
@article{Witte_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
| DOI
2017 | Journal Article | LibreCat-ID: 13423
@article{Tebi_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
| DOI
2017 | Journal Article | LibreCat-ID: 13424
@article{Aldahhak_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} }
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| DOI
2017 | Journal Article | LibreCat-ID: 13425
@article{Rohrmüller_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} }
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| DOI
2017 | Journal Article | LibreCat-ID: 13803
@article{Giannozzi_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} }
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| DOI
2016 | Journal Article | LibreCat-ID: 10024 | 
@article{Riefer_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} }
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| WoS
2016 | Journal Article | LibreCat-ID: 13476
@article{Vollmers_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
| DOI
2016 | Journal Article | LibreCat-ID: 13477
@article{Witte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et al._2016, title={Optical response of the Cu2S2diamond 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
| DOI
2016 | Journal Article | LibreCat-ID: 13479
@article{Lücke_Ortmann_Panhans_Sanna_Rauls_Gerstmann_Schmidt_2016, title={Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT 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
| DOI
2016 | Journal Article | LibreCat-ID: 13487
@article{Witte_Gerstmann_Neuba_Henkel_Schmidt_2016, title={Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}, volume={37}, DOI={10.1002/jcc.24289}, journal={Journal of Computational Chemistry}, author={Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero}, year={2016}, pages={1005–1018} }
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2015 | Journal Article | LibreCat-ID: 13493
@article{Müllegger_Rauls_Gerstmann_Tebi_Serrano_Wiespointner-Baumgarthuber_Schmidt_Koch_2015, title={Mechanism for nuclear and electron spin excitation by radio frequency current}, volume={92}, DOI={10.1103/physrevb.92.220418}, number={22}, journal={Physical Review B}, author={Müllegger, Stefan and Rauls, Eva and Gerstmann, Uwe and Tebi, Stefano and Serrano, Giulia and Wiespointner-Baumgarthuber, Stefan and Schmidt, Wolf Gero and Koch, Reinhold}, year={2015} }
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| DOI
2015 | Journal Article | LibreCat-ID: 13500
@article{Lücke_Schmidt_Rauls_Ortmann_Gerstmann_2015, title={Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT}, volume={119}, DOI={10.1021/acs.jpcb.5b03615}, journal={The Journal of Physical Chemistry B}, author={Lücke, A. and Schmidt, Wolf Gero and Rauls, E. and Ortmann, F. and Gerstmann, Uwe}, year={2015}, pages={6481–6491} }
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