EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.
}}, 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}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{8513--8521}}, title = {{{Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}}}, doi = {{10.1039/d0cp01612h}}, volume = {{22}}, year = {{2020}}, } @article{29745, author = {{Biktagirov, Timur and Gerstmann, Uwe}}, issn = {{2643-1564}}, journal = {{Physical Review Research}}, keywords = {{General Engineering}}, number = {{2}}, publisher = {{American Physical Society (APS)}}, title = {{{Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}}}, doi = {{10.1103/physrevresearch.2.023071}}, volume = {{2}}, year = {{2020}}, } @article{20682, author = {{Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe}}, journal = {{Phys. Rev. Materials}}, pages = {{124402}}, publisher = {{American Physical Society}}, title = {{{Understanding gray track formation in KTP: Ti^3+ centers studied from first principles}}}, doi = {{10.1103/PhysRevMaterials.4.124402}}, volume = {{4}}, year = {{2020}}, } @article{29744, abstract = {{A hole transfer from an excited Ru unit towards graphene oxide significantly improved the photocatalytic activity of the complexes.
}}, author = {{Rosenthal, Marta and Lindner, Jörg and Gerstmann, Uwe and Meier, Armin and Schmidt, Wolf Gero and Wilhelm, René}}, issn = {{2046-2069}}, journal = {{RSC Advances}}, keywords = {{General Chemical Engineering, General Chemistry}}, number = {{70}}, pages = {{42930--42937}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide}}}, doi = {{10.1039/d0ra08749a}}, volume = {{10}}, year = {{2020}}, } @article{17068, 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}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, number = {{14}}, title = {{{Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces}}}, doi = {{10.1103/physrevlett.124.146802}}, volume = {{124}}, year = {{2020}}, } @article{13294, author = {{Cho, F. H. and Peng, Z. and Biktagirov, T. and Gerstmann, Uwe and Takahashi, S.}}, journal = {{The Journal of Chemical Physics}}, number = {{13}}, pages = {{134702}}, title = {{{Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation}}}, doi = {{10.1063/1.5085351}}, volume = {{150}}, year = {{2019}}, } @article{13295, 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}}, journal = {{APL Materials}}, title = {{{Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study}}}, doi = {{10.1063/1.5053158}}, volume = {{7}}, year = {{2019}}, } @article{29746, 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.}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{15}}, publisher = {{American Physical Society (APS)}}, 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}}}, doi = {{10.1103/physrevb.99.155107}}, volume = {{99}}, year = {{2019}}, } @article{13365, abstract = {{The KTiOPO4 (KTP) band structure and dielectric function are calculated on various levels of theory starting from density-functional calculations. Within the independent-particle approximation an electronic transport gap of 2.97 eV is obtained that widens to about 5.23 eV when quasiparticle effects are included using the GW approximation. The optical response is shown to be strongly anisotropic due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii) their anisotropic distribution along the [001] and [100] directions. In addition, excitonic effects are very important: The solution of the Bethe–Salpeter equation indicates exciton binding energies of the order of 1.5 eV. Calculations that include both quasiparticle and excitonic effects are in good agreement with the measured reflectivity.}}, author = {{Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}}, issn = {{2515-7639}}, journal = {{Journal of Physics: Materials}}, pages = {{045003}}, publisher = {{IOP Publishing}}, title = {{{Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}}}, doi = {{10.1088/2515-7639/ab29ba}}, volume = {{2}}, year = {{2019}}, } @article{13429, author = {{Bocchini, Adriana and Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, pages = {{385401}}, title = {{{Oxygen and potassium vacancies in KTP calculated from first principles}}}, doi = {{10.1088/1361-648x/ab295c}}, volume = {{31}}, year = {{2019}}, } @article{13291, 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}}, journal = {{Phys. Rev. B}}, number = {{21}}, pages = {{214113}}, publisher = {{American Physical Society}}, title = {{{Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC}}}, doi = {{10.1103/PhysRevB.98.214113}}, volume = {{98}}, year = {{2018}}, } @article{10016, 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}}, issn = {{1948-7185}}, journal = {{The Journal of Physical Chemistry Letters}}, pages = {{6412--6420}}, title = {{{Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis}}}, doi = {{10.1021/acs.jpclett.8b02525}}, year = {{2018}}, } @article{10019, 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 Koch, R. and Schmidt, Wolf Gero and Barth, J. V. and Schöfberger, W. and Müllegger, S. and Klappenberger, F. and Gerstmann, Uwe}}, issn = {{0947-6539}}, journal = {{Chemistry - A European Journal}}, pages = {{6787--6797}}, 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}}, year = {{2018}}, } @article{13405, author = {{Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{712--716}}, title = {{{Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}}}, doi = {{10.1002/jcc.25641}}, year = {{2018}}, } @article{13403, 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}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{19}}, title = {{{Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC}}}, doi = {{10.1103/physrevb.98.195204}}, volume = {{98}}, year = {{2018}}, } @article{13404, author = {{Braun, Christian and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{12}}, title = {{{Spin pairing versus spin chains at Si(553)-Au surfaces}}}, doi = {{10.1103/physrevb.98.121402}}, volume = {{98}}, year = {{2018}}, } @article{13409, author = {{Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{11}}, title = {{{Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy}}}, doi = {{10.1103/physrevb.97.115135}}, volume = {{97}}, year = {{2018}}, } @article{13290, 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 Gerstmann, Uwe}}, journal = {{Physical Review B}}, number = {{8}}, pages = {{085123}}, publisher = {{American Physical Society}}, title = {{{X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra}}}, doi = {{10.1103/physrevb.96.085123}}, volume = {{96}}, year = {{2017}}, } @article{13424, 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 Barth, J. V. and Schmidt, Wolf Gero and Müllegger, S. and Schöfberger, W. and Klappenberger, F. and Rauls, E. and Gerstmann, Uwe}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{2192--2200}}, title = {{{X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization}}}, doi = {{10.1021/acs.jpcc.6b09935}}, volume = {{121}}, year = {{2017}}, }