Uwe Gerstmann

Theoretische Physik
Theoretische Materialphysik
Sonderforschungsbereich Transregio 142
Paderborn Center for Parallel Computing (PC2)
Quantum Materials Modelling
uwe.gerstmann@uni-paderborn.de
ID
171

71 Publications

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[71]
2023 | Journal Article | LibreCat-ID: 45764 | OA
@article{Badalov_Bocchini_Wilhelm_Kozub_Gerstmann_Schmidt, title={Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT}, DOI={10.1088/2053-1591/ace0fa}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Badalov, Sabuhi and Bocchini, Adriana and Wilhelm, Rene and Kozub, A. L. and Gerstmann, Uwe and Schmidt, Wolf Gero} }
LibreCat | Files available | DOI | Download (ext.)
 
[70]
2023 | Journal Article | LibreCat-ID: 47997 | OA
@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023, title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}, volume={13}, DOI={10.3390/cryst13101423}, number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}, year={2023} }
LibreCat | DOI | Download (ext.)
 
[69]
2022 | Book Chapter | LibreCat-ID: 30288
@inbook{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, place={Basel}, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, DOI={10.3390/books978-3-0365-3339-1}, booktitle={New Trends in Lithium Niobate: From Bulk to Nanocrystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, editor={Corradi, Gábor and Kovács, László}, year={2022}, pages={231–248} }
LibreCat | DOI
 
[68]
2022 | Journal Article | LibreCat-ID: 37711
@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={10.1007/s00339-022-05577-y}, journal={Applied Physics A}, publisher={Springer Science and Business Media LLC}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={480} }
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[67]
2022 | Journal Article | LibreCat-ID: 33484 | OA
@article{Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_Eigner_2022, title={DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking}, volume={12}, DOI={10.3390/cryst12101359}, journal={Crystals}, author={Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine and Eigner, Christof}, year={2022}, pages={1359} }
LibreCat | DOI | Download (ext.)
 
[66]
2022 | Journal Article | LibreCat-ID: 37713
@article{Murzakhanov_Mamin_Orlinskii_Gerstmann_Schmidt_Biktagirov_Aharonovich_Gottscholl_Sperlich_Dyakonov_et al._2022, title={Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN}, volume={22}, DOI={10.1021/acs.nanolett.1c04610}, number={7}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Murzakhanov, Fadis F. and Mamin, Georgy Vladimirovich and Orlinskii, Sergei Borisovich and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur and Aharonovich, Igor and Gottscholl, Andreas and Sperlich, Andreas and Dyakonov, Vladimir and et al.}, year={2022}, pages={2718–2724} }
LibreCat | DOI
 
[65]
2022 | Journal Article | LibreCat-ID: 33965 | OA
@article{Bocchini_Gerstmann_Bartley_Steinrück_Henkel_Schmidt_2022, title={Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory}, volume={6}, DOI={10.1103/PhysRevMaterials.6.105401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Bartley, Tim and Steinrück, Hans-Georg and Henkel, Gerald and Schmidt, Wolf Gero}, year={2022}, pages={105401} }
LibreCat | Files available | DOI | Download (ext.)
 
[64]
2022 | Journal Article | LibreCat-ID: 31254
@article{Bocchini_Gerstmann_Schmidt_2022, title={Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT}, volume={105}, DOI={10.1103/PhysRevB.105.205118}, journal={Phys. Rev. B}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={205118} }
LibreCat | DOI
 
[63]
2022 | Journal Article | LibreCat-ID: 44088 | OA
@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, title={A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate}, volume={12}, DOI={10.3390/cryst12111586}, number={111586}, journal={Crystals}, publisher={MDPI AG}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2022} }
LibreCat | Files available | DOI | WoS
 
[62]
2021 | Journal Article | LibreCat-ID: 29747
@article{Jurgen von Bardeleben_Cantin_Gerstmann_Schmidt_Biktagirov_2021, title={Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC}, volume={21}, DOI={10.1021/acs.nanolett.1c02564}, number={19}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Jurgen von Bardeleben, Hans and Cantin, Jean-Louis and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur}, year={2021}, pages={8119–8125} }
LibreCat | DOI
 
[61]
2021 | Journal Article | LibreCat-ID: 29748
@article{Slawig_Gruschwitz_Gerstmann_Rauls_Tegenkamp_2021, title={Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}, volume={125}, DOI={10.1021/acs.jpcc.1c06320}, number={36}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}, year={2021}, pages={20087–20093} }
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 40250
@article{Jain_Gerstmann_Schmidt_Aldahhak_2021, title={Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)}, volume={43}, DOI={10.1002/jcc.26801}, number={6}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Jain, Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem}, year={2021}, pages={413–420} }
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 21946 | OA
@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2021, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, volume={11}, DOI={10.3390/cryst11050542}, journal={Crystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2021}, pages={542} }
LibreCat | Files available | DOI | WoS
 
[58]
2021 | Journal Article | LibreCat-ID: 29749
@article{Murzakhanov_Yavkin_Mamin_Orlinskii_von Bardeleben_Biktagirov_Gerstmann_Soltamov_2021, title={Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC}, volume={103}, DOI={10.1103/physrevb.103.245203}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Murzakhanov, F. F. and Yavkin, B. V. and Mamin, G. V. and Orlinskii, S. B. and von Bardeleben, H. J. and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2021}, pages={245203} }
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 22010
@article{Aldahhak_Hogan_Lindner_Appelfeller_Eisele_Schmidt_Dähne_Gerstmann_Franz_2021, title={Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy}, volume={103}, DOI={10.1103/physrevb.103.035303}, journal={Physical Review B}, author={Aldahhak, Hazem and Hogan, Conor and Lindner, Susi and Appelfeller, Stephan and Eisele, Holger and Schmidt, Wolf Gero and Dähne, Mario and Gerstmann, Uwe and Franz, Martin}, year={2021}, pages={035303} }
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 22881
@article{Nguyen_Sollfrank_Tegenkamp_Rauls_Gerstmann_2021, title={Impact of screening and relaxation on weakly coupled two-dimensional heterostructures}, volume={103}, DOI={10.1103/physrevb.103.l201408}, journal={Physical Review B}, author={Nguyen, T. T. Nhung and Sollfrank, T. and Tegenkamp, C. and Rauls, E. and Gerstmann, Uwe}, year={2021}, pages={L201408} }
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 24975
@article{Franz_Chandola_Koy_Zielinski_Aldahhak_Das_Freitag_Gerstmann_Liebig_Hoffmann_et al._2021, title={Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon}, DOI={10.1038/s41557-021-00721-2}, journal={Nature Chemistry}, author={Franz, Martin and Chandola, Sandhya and Koy, Maximilian and Zielinski, Robert and Aldahhak, Hazem and Das, Mowpriya and Freitag, Matthias and Gerstmann, Uwe and Liebig, Denise and Hoffmann, Adrian Karl and et al.}, year={2021}, pages={828–835} }
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 23418 | OA
@article{Kozub_Schindlmayr_Gerstmann_Schmidt_2021, title={Polaronic enhancement of second-harmonic generation in lithium niobate}, volume={104}, DOI={10.1103/PhysRevB.104.174110}, journal={Physical Review B}, publisher={American Physical Society}, author={Kozub, Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2021}, pages={174110} }
LibreCat | Files available | DOI | WoS | arXiv
 
[53]
2020 | Journal Article | LibreCat-ID: 19190 | OA
@article{Schmidt_Kozub_Biktagirov_Eigner_Silberhorn_Schindlmayr_Schmidt_Gerstmann_2020, title={Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}, volume={2}, DOI={10.1103/PhysRevResearch.2.043002}, number={4043002}, journal={Physical Review Research}, publisher={American Physical Society}, author={Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }
LibreCat | Files available | DOI | WoS
 
[52]
2020 | Journal Article | LibreCat-ID: 29744
@article{Rosenthal_Lindner_Gerstmann_Meier_Schmidt_Wilhelm_2020, title={A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide}, volume={10}, DOI={10.1039/d0ra08749a}, number={70}, journal={RSC Advances}, publisher={Royal Society of Chemistry (RSC)}, author={Rosenthal, Marta and Lindner, Jörg and Gerstmann, Uwe and Meier, Armin and Schmidt, Wolf Gero and Wilhelm, René}, year={2020}, pages={42930–42937} }
LibreCat | DOI
 
[51]
2020 | Journal Article | LibreCat-ID: 17066
@article{Aldahhak_Powroźnik_Pander_Jakubik_Dias_Schmidt_Gerstmann_Krzywiecki_2020, title={Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures}, DOI={10.1021/acs.jpcc.9b11116}, number={124}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej}, year={2020}, pages={6090–6102} }
LibreCat | DOI
 
[50]
2020 | Journal Article | LibreCat-ID: 17068
@article{Braun_Neufeld_Gerstmann_Sanna_Plaickner_Speiser_Esser_Schmidt_2020, title={Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces}, volume={124}, DOI={10.1103/physrevlett.124.146802}, number={14}, journal={Physical Review Letters}, author={Braun, Christian and Neufeld, Sergej and Gerstmann, Uwe and Sanna, S. and Plaickner, J. and Speiser, E. and Esser, N. and Schmidt, Wolf Gero}, year={2020} }
LibreCat | DOI
 
[49]
2020 | Journal Article | LibreCat-ID: 17069
@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, volume={2}, DOI={10.1103/physrevresearch.2.022024}, number={2}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }
LibreCat | DOI
 
[48]
2020 | Journal Article | LibreCat-ID: 19194
@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, DOI={10.1103/physrevresearch.2.022024}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }
LibreCat | DOI
 
[47]
2020 | Journal Article | LibreCat-ID: 19193
@article{Niederhausen_MacQueen_Lips_Aldahhak_Schmidt_Gerstmann_2020, title={Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon}, DOI={10.1021/acs.langmuir.0c01154}, journal={Langmuir}, author={Niederhausen, Jens and MacQueen, Rowan W. and Lips, Klaus and Aldahhak, Hazem and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={9099–9113} }
LibreCat | DOI
 
[46]
2020 | Journal Article | LibreCat-ID: 19654
@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}, DOI={10.1021/acsomega.0c03483}, journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2020}, pages={24057–24063} }
LibreCat | DOI
 
[45]
2020 | Journal Article | LibreCat-ID: 40444
@article{von Bardeleben_Rauls_Gerstmann_2020, title={Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation}, volume={101}, DOI={10.1103/physrevb.101.184108}, number={18184108}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={von Bardeleben, H. J. and Rauls, E. and Gerstmann, Uwe}, year={2020} }
LibreCat | DOI
 
[44]
2020 | Journal Article | LibreCat-ID: 17070
@article{Navickas_Giriūnas_Kalendra_Biktagirov_Gerstmann_Schmidt_Mączka_Pöppl_Banys_Šimėnas_2020, title={Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}, volume={22}, DOI={10.1039/d0cp01612h}, journal={Physical Chemistry Chemical Physics}, author={Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}, year={2020}, pages={8513–8521} }
LibreCat | DOI
 
[43]
2020 | Journal Article | LibreCat-ID: 29745
@article{Biktagirov_Gerstmann_2020, title={Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}, volume={2}, DOI={10.1103/physrevresearch.2.023071}, number={2023071}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Biktagirov, Timur and Gerstmann, Uwe}, year={2020} }
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 20682
@article{Bocchini_Eigner_Silberhorn_Schmidt_Gerstmann_2020, title={Understanding gray track formation in KTP: Ti^3+ centers studied from first principles}, volume={4}, DOI={10.1103/PhysRevMaterials.4.124402}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={124402} }
LibreCat | DOI
 
[41]
2019 | Journal Article | LibreCat-ID: 13294
@article{Cho_Peng_Biktagirov_Gerstmann_Takahashi_2019, title={Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation}, volume={150}, DOI={10.1063/1.5085351}, number={13}, journal={The Journal of Chemical Physics}, author={Cho, F. H. and Peng, Z. and Biktagirov, T. and Gerstmann, Uwe and Takahashi, S.}, year={2019}, pages={134702} }
LibreCat | DOI
 
[40]
2019 | Journal Article | LibreCat-ID: 13295
@article{von Bardeleben_Zhou_Gerstmann_Skachkov_Lambrecht_Ho_Deák_2019, title={Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study}, volume={7}, DOI={10.1063/1.5053158}, number={022521}, journal={APL Materials}, author={von Bardeleben, Hans Jürgen and Zhou, Shengqiang and Gerstmann, Uwe and Skachkov, Dmitry and Lambrecht, Walter R. L. and Ho, Quoc Duy and Deák, Peter}, year={2019} }
LibreCat | DOI
 
[39]
2019 | Journal Article | LibreCat-ID: 29746
@article{Nicholson_Puppin_Lücke_Gerstmann_Krenz_Schmidt_Rettig_Ernstorfer_Wolf_2019, title={Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy}, volume={99}, DOI={10.1103/physrevb.99.155107}, number={15155107}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Nicholson, C. W. and Puppin, M. and Lücke, A. and Gerstmann, Uwe and Krenz, Marvin and Schmidt, Wolf Gero and Rettig, L. and Ernstorfer, R. and Wolf, M.}, year={2019} }
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[38]
2019 | Journal Article | LibreCat-ID: 13365 | OA
@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2}, DOI={10.1088/2515-7639/ab29ba}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2019}, pages={045003} }
LibreCat | Files available | DOI | WoS
 
[37]
2019 | Journal Article | LibreCat-ID: 13429 | OA
@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium vacancies in KTP calculated from first principles}, volume={31}, DOI={10.1088/1361-648x/ab295c}, journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401} }
LibreCat | DOI | Download (ext.)
 
[36]
2018 | Journal Article | LibreCat-ID: 13291
@article{Zargaleh_von Bardeleben_Cantin_Gerstmann_Hameau_Ebl\’e_Gao_2018, title={Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC}, volume={98}, DOI={10.1103/PhysRevB.98.214113}, number={21}, journal={Phys. Rev. B}, publisher={American Physical Society}, author={Zargaleh, S. A. and von Bardeleben, H. J. and Cantin, J. L. and Gerstmann, Uwe and Hameau, S. and Ebl\’e, B. and Gao, Weibo}, year={2018}, pages={214113} }
LibreCat | DOI
 
[35]
2018 | Journal Article | LibreCat-ID: 13409
@article{Biktagirov_Schmidt_Gerstmann_2018, title={Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy}, volume={97}, DOI={10.1103/physrevb.97.115135}, number={11}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2018} }
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[34]
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} }
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[33]
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} }
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[32]
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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[31]
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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[30]
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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[29]
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
 
[28]
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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[27]
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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[26]
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
 
[25]
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
 
[24]
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} }
LibreCat | DOI
 
[23]
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} }
LibreCat | DOI
 
[22]
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} }
LibreCat | DOI
 
[21]
2016 | Journal Article | LibreCat-ID: 10024 | OA
@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} }
LibreCat | Files available | DOI | WoS
 
[20]
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
 
[19]
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
 
[18]
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
 
[17]
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} }
LibreCat | DOI
 
[16]
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} }
LibreCat | DOI
 
[15]
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} }
LibreCat | DOI
 
[14]
2015 | Journal Article | LibreCat-ID: 13502
@article{Klein_Vollmers_Gerstmann_Zahl_Lükermann_Jnawali_Pfnür_Tegenkamp_Sutter_Schmidt_et al._2015, title={Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films}, volume={91}, DOI={10.1103/physrevb.91.195441}, number={19}, journal={Physical Review B}, author={Klein, C. and Vollmers, N. J. and Gerstmann, Uwe and Zahl, P. and Lükermann, D. and Jnawali, G. and Pfnür, H. and Tegenkamp, C. and Sutter, P. and Schmidt, Wolf Gero and et al.}, year={2015} }
LibreCat | DOI
 
[13]
2014 | Journal Article | LibreCat-ID: 13513
@article{Gerstmann_Vollmers_Lücke_Babilon_Schmidt_2014, title={Rashba splitting and relativistic energy shifts in In/Si(111) nanowires}, volume={89}, DOI={10.1103/physrevb.89.165431}, number={16}, journal={Physical Review B}, author={Gerstmann, Uwe and Vollmers, N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero}, year={2014} }
LibreCat | DOI
 
[12]
2013 | Book Chapter | LibreCat-ID: 18475
@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et al._2013, place={Cham}, series={Transactions of the High Performance Computing Center, Stuttgart}, title={Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations}, DOI={10.1007/978-3-319-02165-2_8}, booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer}, author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.Editors}, year={2013}, pages={93–104}, collection={Transactions of the High Performance Computing Center, Stuttgart} }
LibreCat | Files available | DOI | WoS
 
[11]
2012 | Journal Article | LibreCat-ID: 13820
@article{Schmidt_Wippermann_Sanna_Babilon_Vollmers_Gerstmann_2012, title={In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition}, volume={249}, DOI={10.1002/pssb.201100457}, number={2}, journal={physica status solidi (b)}, author={Schmidt, Wolf Gero and Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann, Uwe}, year={2012}, pages={343–359} }
LibreCat | DOI
 
[10]
2011 | Journal Article | LibreCat-ID: 13566
@article{Hoehne_Lu_Stegner_Stutzmann_Brandt_Rohrmüller_Schmidt_Gerstmann_2011, title={Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures}, volume={106}, DOI={10.1103/physrevlett.106.196101}, number={19}, journal={Physical Review Letters}, author={Hoehne, Felix and Lu, Jinming and Stegner, Andre R. and Stutzmann, Martin and Brandt, Martin S. and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2011} }
LibreCat | DOI
 
[9]
2011 | Journal Article | LibreCat-ID: 13567
@article{Konopka_Greulich-Weber_Dierolf_Jiang_Gerstmann_Rauls_Sanna_Schmidt_2011, title={Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors}, volume={33}, DOI={10.1016/j.optmat.2010.12.005}, journal={Optical Materials}, author={Konopka, A. and Greulich-Weber, S. and Dierolf, V. and Jiang, H.X. and Gerstmann, Uwe and Rauls, E. and Sanna, S. and Schmidt, Wolf Gero}, year={2011}, pages={1041–1044} }
LibreCat | DOI
 
[8]
2010 | Journal Article | LibreCat-ID: 13574
@article{Gerstmann_Rohrmüller_Mauri_Schmidt_2010, title={Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces}, volume={7}, DOI={10.1002/pssc.200982462}, number={2}, journal={physica status solidi (c)}, author={Gerstmann, Uwe and Rohrmüller, M. and Mauri, F. and Schmidt, Wolf Gero}, year={2010}, pages={157–160} }
LibreCat | DOI
 
[7]
2010 | Journal Article | LibreCat-ID: 13656
@article{Bihler_Gerstmann_Hoeb_Graf_Gjukic_Schmidt_Stutzmann_Brandt_2010, title={Manganese-hydrogen complexes inGa1−xMnxN}, volume={80}, DOI={10.1103/physrevb.80.205205}, number={20}, journal={Physical Review B}, author={Bihler, C. and Gerstmann, Uwe and Hoeb, M. and Graf, T. and Gjukic, M. and Schmidt, Wolf Gero and Stutzmann, M. and Brandt, M. S.}, year={2010} }
LibreCat | DOI
 
[6]
2010 | Journal Article | LibreCat-ID: 13835
@article{Scholle_Greulich-Weber_As_Mietze_Son_Hemmingsson_Monemar_Janzén_Gerstmann_Sanna_et al._2010, title={Magnetic characterization of conductance electrons in GaN}, volume={247}, DOI={10.1002/pssb.200983582}, number={7}, journal={physica status solidi (b)}, author={Scholle, A. and Greulich-Weber, S. and As, Donat Josef and Mietze, Ch. and Son, N. T. and Hemmingsson, C. and Monemar, B. and Janzén, E. and Gerstmann, Uwe and Sanna, S. and et al.}, year={2010}, pages={1728–1731} }
LibreCat | DOI
 
[5]
2010 | Journal Article | LibreCat-ID: 13837
@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2010, title={Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC}, volume={645–648}, DOI={10.4028/www.scientific.net/msf.645-648.403}, journal={Materials Science Forum}, author={Scholle, Andreas and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2010}, pages={403–406} }
LibreCat | DOI
 
[4]
2009 | Journal Article | LibreCat-ID: 13583
@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2009, title={Vacancy clusters created via room temperature irradiation in 6H-SiC}, volume={404}, DOI={10.1016/j.physb.2009.08.123}, journal={Physica B: Condensed Matter}, author={Scholle, A. and Greulich-Weber, S. and Rauls, E. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2009}, pages={4742–4744} }
LibreCat | DOI
 
[3]
2009 | Journal Article | LibreCat-ID: 13657
@article{Sanna_Schmidt_Frauenheim_Gerstmann_2009, title={Rare-earth defect pairs in GaN: LDA+U calculations}, volume={80}, DOI={10.1103/physrevb.80.104120}, number={10}, journal={Physical Review B}, author={Sanna, Simone and Schmidt, Wolf Gero and Frauenheim, Th. and Gerstmann, Uwe}, year={2009} }
LibreCat | DOI
 
[2]
2009 | Journal Article | LibreCat-ID: 13802
@article{Giannozzi_Baroni_Bonini_Calandra_Car_Cavazzoni_Ceresoli_Chiarotti_Cococcioni_Dabo_et al._2009, title={QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials}, volume={21}, DOI={10.1088/0953-8984/21/39/395502}, number={39395502}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and et al.}, year={2009} }
LibreCat | DOI
 
[1]
2009 | Journal Article | LibreCat-ID: 13844
@article{Savchenko_Pöppl_Kalabukhova_Greulich-Weber_Rauls_Schmidt_Gerstmann_2009, title={Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC}, volume={615–617}, DOI={10.4028/www.scientific.net/msf.615-617.343}, journal={Materials Science Forum}, author={Savchenko, D.V. and Pöppl, Andreas and Kalabukhova, Ekaterina N. and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2009}, pages={343–346} }
LibreCat | DOI
 
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[71]
2023 | Journal Article | LibreCat-ID: 45764 | OA
@article{Badalov_Bocchini_Wilhelm_Kozub_Gerstmann_Schmidt, title={Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT}, DOI={10.1088/2053-1591/ace0fa}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Badalov, Sabuhi and Bocchini, Adriana and Wilhelm, Rene and Kozub, A. L. and Gerstmann, Uwe and Schmidt, Wolf Gero} }
LibreCat | Files available | DOI | Download (ext.)
 
[70]
2023 | Journal Article | LibreCat-ID: 47997 | OA
@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023, title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}, volume={13}, DOI={10.3390/cryst13101423}, number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}, year={2023} }
LibreCat | DOI | Download (ext.)
 
[69]
2022 | Book Chapter | LibreCat-ID: 30288
@inbook{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, place={Basel}, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, DOI={10.3390/books978-3-0365-3339-1}, booktitle={New Trends in Lithium Niobate: From Bulk to Nanocrystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, editor={Corradi, Gábor and Kovács, László}, year={2022}, pages={231–248} }
LibreCat | DOI
 
[68]
2022 | Journal Article | LibreCat-ID: 37711
@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={10.1007/s00339-022-05577-y}, journal={Applied Physics A}, publisher={Springer Science and Business Media LLC}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={480} }
LibreCat | DOI
 
[67]
2022 | Journal Article | LibreCat-ID: 33484 | OA
@article{Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_Eigner_2022, title={DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking}, volume={12}, DOI={10.3390/cryst12101359}, journal={Crystals}, author={Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine and Eigner, Christof}, year={2022}, pages={1359} }
LibreCat | DOI | Download (ext.)
 
[66]
2022 | Journal Article | LibreCat-ID: 37713
@article{Murzakhanov_Mamin_Orlinskii_Gerstmann_Schmidt_Biktagirov_Aharonovich_Gottscholl_Sperlich_Dyakonov_et al._2022, title={Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN}, volume={22}, DOI={10.1021/acs.nanolett.1c04610}, number={7}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Murzakhanov, Fadis F. and Mamin, Georgy Vladimirovich and Orlinskii, Sergei Borisovich and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur and Aharonovich, Igor and Gottscholl, Andreas and Sperlich, Andreas and Dyakonov, Vladimir and et al.}, year={2022}, pages={2718–2724} }
LibreCat | DOI
 
[65]
2022 | Journal Article | LibreCat-ID: 33965 | OA
@article{Bocchini_Gerstmann_Bartley_Steinrück_Henkel_Schmidt_2022, title={Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory}, volume={6}, DOI={10.1103/PhysRevMaterials.6.105401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Bartley, Tim and Steinrück, Hans-Georg and Henkel, Gerald and Schmidt, Wolf Gero}, year={2022}, pages={105401} }
LibreCat | Files available | DOI | Download (ext.)
 
[64]
2022 | Journal Article | LibreCat-ID: 31254
@article{Bocchini_Gerstmann_Schmidt_2022, title={Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT}, volume={105}, DOI={10.1103/PhysRevB.105.205118}, journal={Phys. Rev. B}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={205118} }
LibreCat | DOI
 
[63]
2022 | Journal Article | LibreCat-ID: 44088 | OA
@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, title={A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate}, volume={12}, DOI={10.3390/cryst12111586}, number={111586}, journal={Crystals}, publisher={MDPI AG}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2022} }
LibreCat | Files available | DOI | WoS
 
[62]
2021 | Journal Article | LibreCat-ID: 29747
@article{Jurgen von Bardeleben_Cantin_Gerstmann_Schmidt_Biktagirov_2021, title={Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC}, volume={21}, DOI={10.1021/acs.nanolett.1c02564}, number={19}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Jurgen von Bardeleben, Hans and Cantin, Jean-Louis and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur}, year={2021}, pages={8119–8125} }
LibreCat | DOI
 
[61]
2021 | Journal Article | LibreCat-ID: 29748
@article{Slawig_Gruschwitz_Gerstmann_Rauls_Tegenkamp_2021, title={Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}, volume={125}, DOI={10.1021/acs.jpcc.1c06320}, number={36}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}, year={2021}, pages={20087–20093} }
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 40250
@article{Jain_Gerstmann_Schmidt_Aldahhak_2021, title={Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)}, volume={43}, DOI={10.1002/jcc.26801}, number={6}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Jain, Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem}, year={2021}, pages={413–420} }
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 21946 | OA
@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2021, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, volume={11}, DOI={10.3390/cryst11050542}, journal={Crystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2021}, pages={542} }
LibreCat | Files available | DOI | WoS
 
[58]
2021 | Journal Article | LibreCat-ID: 29749
@article{Murzakhanov_Yavkin_Mamin_Orlinskii_von Bardeleben_Biktagirov_Gerstmann_Soltamov_2021, title={Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC}, volume={103}, DOI={10.1103/physrevb.103.245203}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Murzakhanov, F. F. and Yavkin, B. V. and Mamin, G. V. and Orlinskii, S. B. and von Bardeleben, H. J. and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2021}, pages={245203} }
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 22010
@article{Aldahhak_Hogan_Lindner_Appelfeller_Eisele_Schmidt_Dähne_Gerstmann_Franz_2021, title={Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy}, volume={103}, DOI={10.1103/physrevb.103.035303}, journal={Physical Review B}, author={Aldahhak, Hazem and Hogan, Conor and Lindner, Susi and Appelfeller, Stephan and Eisele, Holger and Schmidt, Wolf Gero and Dähne, Mario and Gerstmann, Uwe and Franz, Martin}, year={2021}, pages={035303} }
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 22881
@article{Nguyen_Sollfrank_Tegenkamp_Rauls_Gerstmann_2021, title={Impact of screening and relaxation on weakly coupled two-dimensional heterostructures}, volume={103}, DOI={10.1103/physrevb.103.l201408}, journal={Physical Review B}, author={Nguyen, T. T. Nhung and Sollfrank, T. and Tegenkamp, C. and Rauls, E. and Gerstmann, Uwe}, year={2021}, pages={L201408} }
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 24975
@article{Franz_Chandola_Koy_Zielinski_Aldahhak_Das_Freitag_Gerstmann_Liebig_Hoffmann_et al._2021, title={Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon}, DOI={10.1038/s41557-021-00721-2}, journal={Nature Chemistry}, author={Franz, Martin and Chandola, Sandhya and Koy, Maximilian and Zielinski, Robert and Aldahhak, Hazem and Das, Mowpriya and Freitag, Matthias and Gerstmann, Uwe and Liebig, Denise and Hoffmann, Adrian Karl and et al.}, year={2021}, pages={828–835} }
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 23418 | OA
@article{Kozub_Schindlmayr_Gerstmann_Schmidt_2021, title={Polaronic enhancement of second-harmonic generation in lithium niobate}, volume={104}, DOI={10.1103/PhysRevB.104.174110}, journal={Physical Review B}, publisher={American Physical Society}, author={Kozub, Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2021}, pages={174110} }
LibreCat | Files available | DOI | WoS | arXiv
 
[53]
2020 | Journal Article | LibreCat-ID: 19190 | OA
@article{Schmidt_Kozub_Biktagirov_Eigner_Silberhorn_Schindlmayr_Schmidt_Gerstmann_2020, title={Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}, volume={2}, DOI={10.1103/PhysRevResearch.2.043002}, number={4043002}, journal={Physical Review Research}, publisher={American Physical Society}, author={Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }
LibreCat | Files available | DOI | WoS
 
[52]
2020 | Journal Article | LibreCat-ID: 29744
@article{Rosenthal_Lindner_Gerstmann_Meier_Schmidt_Wilhelm_2020, title={A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide}, volume={10}, DOI={10.1039/d0ra08749a}, number={70}, journal={RSC Advances}, publisher={Royal Society of Chemistry (RSC)}, author={Rosenthal, Marta and Lindner, Jörg and Gerstmann, Uwe and Meier, Armin and Schmidt, Wolf Gero and Wilhelm, René}, year={2020}, pages={42930–42937} }
LibreCat | DOI
 
[51]
2020 | Journal Article | LibreCat-ID: 17066
@article{Aldahhak_Powroźnik_Pander_Jakubik_Dias_Schmidt_Gerstmann_Krzywiecki_2020, title={Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures}, DOI={10.1021/acs.jpcc.9b11116}, number={124}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej}, year={2020}, pages={6090–6102} }
LibreCat | DOI
 
[50]
2020 | Journal Article | LibreCat-ID: 17068
@article{Braun_Neufeld_Gerstmann_Sanna_Plaickner_Speiser_Esser_Schmidt_2020, title={Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces}, volume={124}, DOI={10.1103/physrevlett.124.146802}, number={14}, journal={Physical Review Letters}, author={Braun, Christian and Neufeld, Sergej and Gerstmann, Uwe and Sanna, S. and Plaickner, J. and Speiser, E. and Esser, N. and Schmidt, Wolf Gero}, year={2020} }
LibreCat | DOI
 
[49]
2020 | Journal Article | LibreCat-ID: 17069
@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, volume={2}, DOI={10.1103/physrevresearch.2.022024}, number={2}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }
LibreCat | DOI
 
[48]
2020 | Journal Article | LibreCat-ID: 19194
@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, DOI={10.1103/physrevresearch.2.022024}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }
LibreCat | DOI
 
[47]
2020 | Journal Article | LibreCat-ID: 19193
@article{Niederhausen_MacQueen_Lips_Aldahhak_Schmidt_Gerstmann_2020, title={Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon}, DOI={10.1021/acs.langmuir.0c01154}, journal={Langmuir}, author={Niederhausen, Jens and MacQueen, Rowan W. and Lips, Klaus and Aldahhak, Hazem and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={9099–9113} }
LibreCat | DOI
 
[46]
2020 | Journal Article | LibreCat-ID: 19654
@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}, DOI={10.1021/acsomega.0c03483}, journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2020}, pages={24057–24063} }
LibreCat | DOI
 
[45]
2020 | Journal Article | LibreCat-ID: 40444
@article{von Bardeleben_Rauls_Gerstmann_2020, title={Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation}, volume={101}, DOI={10.1103/physrevb.101.184108}, number={18184108}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={von Bardeleben, H. J. and Rauls, E. and Gerstmann, Uwe}, year={2020} }
LibreCat | DOI
 
[44]
2020 | Journal Article | LibreCat-ID: 17070
@article{Navickas_Giriūnas_Kalendra_Biktagirov_Gerstmann_Schmidt_Mączka_Pöppl_Banys_Šimėnas_2020, title={Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}, volume={22}, DOI={10.1039/d0cp01612h}, journal={Physical Chemistry Chemical Physics}, author={Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}, year={2020}, pages={8513–8521} }
LibreCat | DOI
 
[43]
2020 | Journal Article | LibreCat-ID: 29745
@article{Biktagirov_Gerstmann_2020, title={Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}, volume={2}, DOI={10.1103/physrevresearch.2.023071}, number={2023071}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Biktagirov, Timur and Gerstmann, Uwe}, year={2020} }
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 20682
@article{Bocchini_Eigner_Silberhorn_Schmidt_Gerstmann_2020, title={Understanding gray track formation in KTP: Ti^3+ centers studied from first principles}, volume={4}, DOI={10.1103/PhysRevMaterials.4.124402}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={124402} }
LibreCat | DOI
 
[41]
2019 | Journal Article | LibreCat-ID: 13294
@article{Cho_Peng_Biktagirov_Gerstmann_Takahashi_2019, title={Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation}, volume={150}, DOI={10.1063/1.5085351}, number={13}, journal={The Journal of Chemical Physics}, author={Cho, F. H. and Peng, Z. and Biktagirov, T. and Gerstmann, Uwe and Takahashi, S.}, year={2019}, pages={134702} }
LibreCat | DOI
 
[40]
2019 | Journal Article | LibreCat-ID: 13295
@article{von Bardeleben_Zhou_Gerstmann_Skachkov_Lambrecht_Ho_Deák_2019, title={Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study}, volume={7}, DOI={10.1063/1.5053158}, number={022521}, journal={APL Materials}, author={von Bardeleben, Hans Jürgen and Zhou, Shengqiang and Gerstmann, Uwe and Skachkov, Dmitry and Lambrecht, Walter R. L. and Ho, Quoc Duy and Deák, Peter}, year={2019} }
LibreCat | DOI
 
[39]
2019 | Journal Article | LibreCat-ID: 29746
@article{Nicholson_Puppin_Lücke_Gerstmann_Krenz_Schmidt_Rettig_Ernstorfer_Wolf_2019, title={Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy}, volume={99}, DOI={10.1103/physrevb.99.155107}, number={15155107}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Nicholson, C. W. and Puppin, M. and Lücke, A. and Gerstmann, Uwe and Krenz, Marvin and Schmidt, Wolf Gero and Rettig, L. and Ernstorfer, R. and Wolf, M.}, year={2019} }
LibreCat | DOI
 
[38]
2019 | Journal Article | LibreCat-ID: 13365 | OA
@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2}, DOI={10.1088/2515-7639/ab29ba}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2019}, pages={045003} }
LibreCat | Files available | DOI | WoS
 
[37]
2019 | Journal Article | LibreCat-ID: 13429 | OA
@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium vacancies in KTP calculated from first principles}, volume={31}, DOI={10.1088/1361-648x/ab295c}, journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401} }
LibreCat | DOI | Download (ext.)
 
[36]
2018 | Journal Article | LibreCat-ID: 13291
@article{Zargaleh_von Bardeleben_Cantin_Gerstmann_Hameau_Ebl\’e_Gao_2018, title={Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC}, volume={98}, DOI={10.1103/PhysRevB.98.214113}, number={21}, journal={Phys. Rev. B}, publisher={American Physical Society}, author={Zargaleh, S. A. and von Bardeleben, H. J. and Cantin, J. L. and Gerstmann, Uwe and Hameau, S. and Ebl\’e, B. and Gao, Weibo}, year={2018}, pages={214113} }
LibreCat | DOI
 
[35]
2018 | Journal Article | LibreCat-ID: 13409
@article{Biktagirov_Schmidt_Gerstmann_2018, title={Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy}, volume={97}, DOI={10.1103/physrevb.97.115135}, number={11}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2018} }
LibreCat | DOI
 
[34]
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
 
[33]
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
 
[32]
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} }
LibreCat | DOI
 
[31]
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} }
LibreCat | DOI
 
[30]
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} }
LibreCat | DOI
 
[29]
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
 
[28]
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} }
LibreCat | DOI
 
[27]
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} }
LibreCat | DOI
 
[26]
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
 
[25]
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
 
[24]
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} }
LibreCat | DOI
 
[23]
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} }
LibreCat | DOI
 
[22]
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} }
LibreCat | DOI
 
[21]
2016 | Journal Article | LibreCat-ID: 10024 | OA
@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} }
LibreCat | Files available | DOI | WoS
 
[20]
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
 
[19]
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
 
[18]
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
 
[17]
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} }
LibreCat | DOI
 
[16]
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} }
LibreCat | DOI
 
[15]
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} }
LibreCat | DOI
 
[14]
2015 | Journal Article | LibreCat-ID: 13502
@article{Klein_Vollmers_Gerstmann_Zahl_Lükermann_Jnawali_Pfnür_Tegenkamp_Sutter_Schmidt_et al._2015, title={Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films}, volume={91}, DOI={10.1103/physrevb.91.195441}, number={19}, journal={Physical Review B}, author={Klein, C. and Vollmers, N. J. and Gerstmann, Uwe and Zahl, P. and Lükermann, D. and Jnawali, G. and Pfnür, H. and Tegenkamp, C. and Sutter, P. and Schmidt, Wolf Gero and et al.}, year={2015} }
LibreCat | DOI
 
[13]
2014 | Journal Article | LibreCat-ID: 13513
@article{Gerstmann_Vollmers_Lücke_Babilon_Schmidt_2014, title={Rashba splitting and relativistic energy shifts in In/Si(111) nanowires}, volume={89}, DOI={10.1103/physrevb.89.165431}, number={16}, journal={Physical Review B}, author={Gerstmann, Uwe and Vollmers, N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero}, year={2014} }
LibreCat | DOI
 
[12]
2013 | Book Chapter | LibreCat-ID: 18475
@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et al._2013, place={Cham}, series={Transactions of the High Performance Computing Center, Stuttgart}, title={Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations}, DOI={10.1007/978-3-319-02165-2_8}, booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer}, author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.Editors}, year={2013}, pages={93–104}, collection={Transactions of the High Performance Computing Center, Stuttgart} }
LibreCat | Files available | DOI | WoS
 
[11]
2012 | Journal Article | LibreCat-ID: 13820
@article{Schmidt_Wippermann_Sanna_Babilon_Vollmers_Gerstmann_2012, title={In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition}, volume={249}, DOI={10.1002/pssb.201100457}, number={2}, journal={physica status solidi (b)}, author={Schmidt, Wolf Gero and Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann, Uwe}, year={2012}, pages={343–359} }
LibreCat | DOI
 
[10]
2011 | Journal Article | LibreCat-ID: 13566
@article{Hoehne_Lu_Stegner_Stutzmann_Brandt_Rohrmüller_Schmidt_Gerstmann_2011, title={Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures}, volume={106}, DOI={10.1103/physrevlett.106.196101}, number={19}, journal={Physical Review Letters}, author={Hoehne, Felix and Lu, Jinming and Stegner, Andre R. and Stutzmann, Martin and Brandt, Martin S. and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2011} }
LibreCat | DOI
 
[9]
2011 | Journal Article | LibreCat-ID: 13567
@article{Konopka_Greulich-Weber_Dierolf_Jiang_Gerstmann_Rauls_Sanna_Schmidt_2011, title={Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors}, volume={33}, DOI={10.1016/j.optmat.2010.12.005}, journal={Optical Materials}, author={Konopka, A. and Greulich-Weber, S. and Dierolf, V. and Jiang, H.X. and Gerstmann, Uwe and Rauls, E. and Sanna, S. and Schmidt, Wolf Gero}, year={2011}, pages={1041–1044} }
LibreCat | DOI
 
[8]
2010 | Journal Article | LibreCat-ID: 13574
@article{Gerstmann_Rohrmüller_Mauri_Schmidt_2010, title={Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces}, volume={7}, DOI={10.1002/pssc.200982462}, number={2}, journal={physica status solidi (c)}, author={Gerstmann, Uwe and Rohrmüller, M. and Mauri, F. and Schmidt, Wolf Gero}, year={2010}, pages={157–160} }
LibreCat | DOI
 
[7]
2010 | Journal Article | LibreCat-ID: 13656
@article{Bihler_Gerstmann_Hoeb_Graf_Gjukic_Schmidt_Stutzmann_Brandt_2010, title={Manganese-hydrogen complexes inGa1−xMnxN}, volume={80}, DOI={10.1103/physrevb.80.205205}, number={20}, journal={Physical Review B}, author={Bihler, C. and Gerstmann, Uwe and Hoeb, M. and Graf, T. and Gjukic, M. and Schmidt, Wolf Gero and Stutzmann, M. and Brandt, M. S.}, year={2010} }
LibreCat | DOI
 
[6]
2010 | Journal Article | LibreCat-ID: 13835
@article{Scholle_Greulich-Weber_As_Mietze_Son_Hemmingsson_Monemar_Janzén_Gerstmann_Sanna_et al._2010, title={Magnetic characterization of conductance electrons in GaN}, volume={247}, DOI={10.1002/pssb.200983582}, number={7}, journal={physica status solidi (b)}, author={Scholle, A. and Greulich-Weber, S. and As, Donat Josef and Mietze, Ch. and Son, N. T. and Hemmingsson, C. and Monemar, B. and Janzén, E. and Gerstmann, Uwe and Sanna, S. and et al.}, year={2010}, pages={1728–1731} }
LibreCat | DOI
 
[5]
2010 | Journal Article | LibreCat-ID: 13837
@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2010, title={Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC}, volume={645–648}, DOI={10.4028/www.scientific.net/msf.645-648.403}, journal={Materials Science Forum}, author={Scholle, Andreas and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2010}, pages={403–406} }
LibreCat | DOI
 
[4]
2009 | Journal Article | LibreCat-ID: 13583
@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2009, title={Vacancy clusters created via room temperature irradiation in 6H-SiC}, volume={404}, DOI={10.1016/j.physb.2009.08.123}, journal={Physica B: Condensed Matter}, author={Scholle, A. and Greulich-Weber, S. and Rauls, E. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2009}, pages={4742–4744} }
LibreCat | DOI
 
[3]
2009 | Journal Article | LibreCat-ID: 13657
@article{Sanna_Schmidt_Frauenheim_Gerstmann_2009, title={Rare-earth defect pairs in GaN: LDA+U calculations}, volume={80}, DOI={10.1103/physrevb.80.104120}, number={10}, journal={Physical Review B}, author={Sanna, Simone and Schmidt, Wolf Gero and Frauenheim, Th. and Gerstmann, Uwe}, year={2009} }
LibreCat | DOI
 
[2]
2009 | Journal Article | LibreCat-ID: 13802
@article{Giannozzi_Baroni_Bonini_Calandra_Car_Cavazzoni_Ceresoli_Chiarotti_Cococcioni_Dabo_et al._2009, title={QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials}, volume={21}, DOI={10.1088/0953-8984/21/39/395502}, number={39395502}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and et al.}, year={2009} }
LibreCat | DOI
 
[1]
2009 | Journal Article | LibreCat-ID: 13844
@article{Savchenko_Pöppl_Kalabukhova_Greulich-Weber_Rauls_Schmidt_Gerstmann_2009, title={Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC}, volume={615–617}, DOI={10.4028/www.scientific.net/msf.615-617.343}, journal={Materials Science Forum}, author={Savchenko, D.V. and Pöppl, Andreas and Kalabukhova, Ekaterina N. and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2009}, pages={343–346} }
LibreCat | DOI
 
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