Meier, Armin, Sabuhi Badalov, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.”https://doi.org/10.1002/chem.202203541__Chemistry – A European Journal 29, no. 22 (2023): e202203541.https://doi.org/10.1002/chem.202203541 .
LibreCat: /record/43827
DOI: 10.1002/chem.202203541

Badalov, Sabuhi, Adriana Bocchini, Rene Wilhelm, A. L. Kozub, Uwe Gerstmann, and Wolf Gero Schmidt. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.”https://doi.org/10.1088/2053-1591/ace0fa__Materials Research Express, n.d.https://doi.org/10.1088/2053-1591/ace0fa .
LibreCat: /record/45764
DOI: 10.1088/2053-1591/ace0fa

Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.”https://doi.org/10.3390/cryst13101423__Crystals 13, no. 10 (2023).https://doi.org/10.3390/cryst13101423 .
LibreCat: /record/47997
DOI: 10.3390/cryst13101423

Ruiz Alvarado, Isaac Azahel, Mohammad Amin Zare Pour, Thomas Hannappel, and Wolf Gero Schmidt. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).”https://doi.org/10.1103/physrevb.108.045410__Physical Review B 108, no. 4 (2023).https://doi.org/10.1103/physrevb.108.045410 .
LibreCat: /record/49634
DOI: 10.1103/physrevb.108.045410

Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.”https://doi.org/10.3390/books978-3-0365-3339-1__In New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, 231–48. Basel: MDPI, 2022.https://doi.org/10.3390/books978-3-0365-3339-1 .
LibreCat: /record/30288
DOI: 10.3390/books978-3-0365-3339-1

Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.”https://doi.org/10.1007/s00339-022-05577-y__Applied Physics A 128 (2022): 480.https://doi.org/10.1007/s00339-022-05577-y .
LibreCat: /record/37711
DOI: 10.1007/s00339-022-05577-y

Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.”https://doi.org/10.3390/cryst12101359__Crystals 12 (2022): 1359.https://doi.org/10.3390/cryst12101359 .
LibreCat: /record/33484
DOI: 10.3390/cryst12101359

Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.”https://doi.org/10.1088/2515-7639/ac3384__Journal of Physics: Materials 5, no. 1 (2022).https://doi.org/10.1088/2515-7639/ac3384 .
LibreCat: /record/26627
DOI: 10.1088/2515-7639/ac3384
WoS: 000721060500001

Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean and HydrogenAdsorbed AlInP(001) Surfaces: Structures and Electronic Properties.”https://doi.org/10.1002/pssb.202200308__Physica Status Solidi (b) 259, no. 11 (2022).https://doi.org/10.1002/pssb.202200308 .
LibreCat: /record/37656
DOI: 10.1002/pssb.202200308

Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.”https://doi.org/10.1021/acsomega.2c00948__ACS Omega 7, no. 23 (2022): 19355–64.https://doi.org/10.1021/acsomega.2c00948 .
LibreCat: /record/37710
DOI: 10.1021/acsomega.2c00948

Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel, Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP(001) Surfaces: Surface Band Bending and Reactivity to Water.”https://doi.org/10.1021/acsami.2c13352__ACS Applied Materials &;amp; Interfaces 14, no. 41 (2022): 47255–61.https://doi.org/10.1021/acsami.2c13352 .
LibreCat: /record/37681
DOI: 10.1021/acsami.2c13352

Karmo, Marsel, Isaac Azahel Ruiz Alvarado, Wolf Gero Schmidt, and Erich Runge. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.”https://doi.org/10.1021/acsomega.1c06019__ACS Omega 7, no. 6 (2022): 5064–68.https://doi.org/10.1021/acsomega.1c06019 .
LibreCat: /record/37714
DOI: 10.1021/acsomega.1c06019

Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in HBN.”https://doi.org/10.1021/acs.nanolett.1c04610__Nano Letters 22, no. 7 (2022): 2718–24.https://doi.org/10.1021/acs.nanolett.1c04610 .
LibreCat: /record/37713
DOI: 10.1021/acs.nanolett.1c04610

Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.”https://doi.org/10.1103/PhysRevMaterials.6.105401__Phys. Rev. Materials 6 (2022): 105401.https://doi.org/10.1103/PhysRevMaterials.6.105401 .
LibreCat: /record/33965
DOI: 10.1103/PhysRevMaterials.6.105401

Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.”https://doi.org/10.1103/PhysRevB.105.205118__Phys. Rev. B 105 (2022): 205118.https://doi.org/10.1103/PhysRevB.105.205118 .
LibreCat: /record/31254
DOI: 10.1103/PhysRevB.105.205118

Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.”https://doi.org/10.3390/cryst12111586__Crystals 12, no. 11 (2022).https://doi.org/10.3390/cryst12111586 .
LibreCat: /record/44088
DOI: 10.3390/cryst12111586
WoS: 000895837200001

Jurgen von Bardeleben, Hans, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero Schmidt, and Timur Biktagirov. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.”https://doi.org/10.1021/acs.nanolett.1c02564__Nano Letters 21, no. 19 (2021): 8119–25.https://doi.org/10.1021/acs.nanolett.1c02564 .
LibreCat: /record/29747
DOI: 10.1021/acs.nanolett.1c02564

Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom Mediated Adsorption of            &;scp&;Nheterocyclic&;/Scp&;            Carbenes on Cu(111) and Au(111).”https://doi.org/10.1002/jcc.26801__Journal of Computational Chemistry 43, no. 6 (2021): 413–20.https://doi.org/10.1002/jcc.26801 .
LibreCat: /record/40250
DOI: 10.1002/jcc.26801

Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.”https://doi.org/10.3390/cryst11050542__Crystals 11 (2021): 542.https://doi.org/10.3390/cryst11050542 .
LibreCat: /record/21946
DOI: 10.3390/cryst11050542
WoS: 000653822700001

Aldahhak, Hazem, Conor Hogan, Susi Lindner, Stephan Appelfeller, Holger Eisele, Wolf Gero Schmidt, Mario Dähne, Uwe Gerstmann, and Martin Franz. “Electronic Structure of the Si(111)3×3B Surface from Theory and Photoemission Spectroscopy.”https://doi.org/10.1103/physrevb.103.035303__Physical Review B 103 (2021): 035303.https://doi.org/10.1103/physrevb.103.035303 .
LibreCat: /record/22010
DOI: 10.1103/physrevb.103.035303

Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.”https://doi.org/10.1103/physrevmaterials.5.064407__Physical Review Materials, 2021.https://doi.org/10.1103/physrevmaterials.5.064407 .
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

Plaickner, Julian, Eugen Speiser, Christian Braun, Wolf Gero Schmidt, Norbert Esser, and Simone Sanna. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.”https://doi.org/10.1103/physrevb.103.115441__Physical Review B, 2021.https://doi.org/10.1103/physrevb.103.115441 .
LibreCat: /record/22008
DOI: 10.1103/physrevb.103.115441

Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.”https://doi.org/10.1002/pssb.202100462__Physica Status Solidi (b) 259, no. 1 (2021).https://doi.org/10.1002/pssb.202100462 .
LibreCat: /record/40244
DOI: 10.1002/pssb.202100462

Ruiz Alvarado, Isaac Azahel, Marsel Karmo, Erich Runge, and Wolf Gero Schmidt. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.”https://doi.org/10.1021/acsomega.0c06019__ACS Omega, 2021, 6297–6304.https://doi.org/10.1021/acsomega.0c06019 .
LibreCat: /record/22009
DOI: 10.1021/acsomega.0c06019

Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.”https://doi.org/10.1038/s41557-021-00721-2__Nature Chemistry, 2021, 828–35.https://doi.org/10.1038/s41557-021-00721-2 .
LibreCat: /record/24975
DOI: 10.1038/s41557-021-00721-2

Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.”https://doi.org/10.1103/PhysRevB.104.174110__Physical Review B 104 (2021): 174110.https://doi.org/10.1103/PhysRevB.104.174110 .
LibreCat: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt. “Band Alignment at Ga            <sub>              x            </sub>            In            <sub>              1–              x            </sub>            P/Al            <sub>              y            </sub>            In            <sub>              1–              y            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations.”https://doi.org/10.1002/pssb.202000463__Physica Status Solidi (b) 258, no. 2 (2020).https://doi.org/10.1002/pssb.202000463 .
LibreCat: /record/40233
DOI: 10.1002/pssb.202000463

Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.”https://doi.org/10.1016/j.surfrep.2020.100480__Surface Science Reports 75, no. 1 (2020).https://doi.org/10.1016/j.surfrep.2020.100480 .
LibreCat: /record/17067
DOI: 10.1016/j.surfrep.2020.100480

Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.”https://doi.org/10.1103/PhysRevResearch.2.043002__Physical Review Research 2, no. 4 (2020).https://doi.org/10.1103/PhysRevResearch.2.043002 .
LibreCat: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002

Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.”https://doi.org/10.1039/d0ra08749a__RSC Advances 10, no. 70 (2020): 42930–37.https://doi.org/10.1039/d0ra08749a .
LibreCat: /record/29744
DOI: 10.1039/d0ra08749a

Aldahhak, Hazem, Paulina Powroanik, Piotr Pander, Wiesaw Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.”https://doi.org/10.1021/acs.jpcc.9b11116__The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102.https://doi.org/10.1021/acs.jpcc.9b11116 .
LibreCat: /record/17066
DOI: 10.1021/acs.jpcc.9b11116

Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.”https://doi.org/10.1103/physrevlett.124.146802__Physical Review Letters 124, no. 14 (2020).https://doi.org/10.1103/physrevlett.124.146802 .
LibreCat: /record/17068
DOI: 10.1103/physrevlett.124.146802

Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.”https://doi.org/10.1103/physrevresearch.2.022024__Physical Review Research 2, no. 2 (2020).https://doi.org/10.1103/physrevresearch.2.022024 .
LibreCat: /record/17069
DOI: 10.1103/physrevresearch.2.022024

Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.”https://doi.org/10.1103/physrevresearch.2.022024__Physical Review Research, 2020.https://doi.org/10.1103/physrevresearch.2.022024 .
LibreCat: /record/19194
DOI: 10.1103/physrevresearch.2.022024

Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.”https://doi.org/10.1021/acs.langmuir.0c01154__Langmuir, 2020, 9099–9113.https://doi.org/10.1021/acs.langmuir.0c01154 .
LibreCat: /record/19193
DOI: 10.1021/acs.langmuir.0c01154

Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.”https://doi.org/10.1021/acsomega.0c03483__ACS Omega, 2020, 24057–63.https://doi.org/10.1021/acsomega.0c03483 .
LibreCat: /record/19654
DOI: 10.1021/acsomega.0c03483

Navickas, Marius, Laisvydas Giribnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosaw Mczka, Andreas Pöppl, Jbras Banys, and Mantas Simnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [N][Zn(HCOO)3] Hybrid Formate Framework.”https://doi.org/10.1039/d0cp01612h__Physical Chemistry Chemical Physics 22 (2020): 8513–21.https://doi.org/10.1039/d0cp01612h .
LibreCat: /record/17070
DOI: 10.1039/d0cp01612h

Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of            Graphenesupported            Titania Clusters from            Densityfunctional            Theory.”https://doi.org/10.1002/jcc.26363__Journal of Computational Chemistry, 2020, 1921–30.https://doi.org/10.1002/jcc.26363 .
LibreCat: /record/19189
DOI: 10.1002/jcc.26363

Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.”https://doi.org/10.1103/PhysRevMaterials.4.124402__Phys. Rev. Materials 4 (2020): 124402.https://doi.org/10.1103/PhysRevMaterials.4.124402 .
LibreCat: /record/20682
DOI: 10.1103/PhysRevMaterials.4.124402

Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.”https://doi.org/10.1103/PhysRevMaterials.3.054401__Physical Review Materials 3, no. 5 (2019).https://doi.org/10.1103/PhysRevMaterials.3.054401 .
LibreCat: /record/10014
DOI: 10.1103/PhysRevMaterials.3.054401
WoS: 000467044000003

Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “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.”https://doi.org/10.1103/physrevb.99.155107__Physical Review B 99, no. 15 (2019).https://doi.org/10.1103/physrevb.99.155107 .
LibreCat: /record/29746
DOI: 10.1103/physrevb.99.155107

Dues, Christof, Wolf Gero Schmidt, and Simone Sanna. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.”https://doi.org/10.1021/acsomega.8b03271__ACS Omega, 2019, 3850–59.https://doi.org/10.1021/acsomega.8b03271 .
LibreCat: /record/10015
DOI: 10.1021/acsomega.8b03271

Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.”https://doi.org/10.1088/2515-7639/ab29ba__Journal of Physics: Materials 2 (2019): 045003.https://doi.org/10.1088/2515-7639/ab29ba .
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.”https://doi.org/10.1088/1361-648x/ab295c__Journal of Physics: Condensed Matter 31 (2019): 385401.https://doi.org/10.1088/1361-648x/ab295c .
LibreCat: /record/13429
DOI: 10.1088/1361-648x/ab295c

Naumova, Maria, Dmitry Khakhulin, Mateusz Rebarz, Martin Rohrmüller, Benjamin Dicke, Mykola Biednov, Alexander Britz, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.”https://doi.org/10.1039/c7cp04880g__Physical Chemistry Chemical Physics, 2018, 6274–86.https://doi.org/10.1039/c7cp04880g .
LibreCat: /record/13407
DOI: 10.1039/c7cp04880g

Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.”https://doi.org/10.1103/physrevb.97.115135__Physical Review B 97, no. 11 (2018).https://doi.org/10.1103/physrevb.97.115135 .
LibreCat: /record/13409
DOI: 10.1103/physrevb.97.115135

Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].”https://doi.org/10.1103/PhysRevMaterials.2.019902__Physical Review Materials 2, no. 1 (2018).https://doi.org/10.1103/PhysRevMaterials.2.019902 .
LibreCat: /record/13410
DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.”https://doi.org/10.1103/physrevb.97.035412__Physical Review B 97, no. 3 (2018).https://doi.org/10.1103/physrevb.97.035412 .
LibreCat: /record/13411
DOI: 10.1103/physrevb.97.035412

Seino, Kaori, Simone Sanna, and Wolf Gero Schmidt. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.”https://doi.org/10.1016/j.susc.2017.10.005__Surface Science 667 (2018): 101–4.https://doi.org/10.1016/j.susc.2017.10.005 .
LibreCat: /record/13413
DOI: 10.1016/j.susc.2017.10.005

Lichtenstein, T., Z. Mamiyev, Christian Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.”https://doi.org/10.1103/physrevb.97.165421__Physical Review B 97, no. 16 (2018).https://doi.org/10.1103/physrevb.97.165421 .
LibreCat: /record/13430
DOI: 10.1103/physrevb.97.165421

Nicholson, C. W., A. Lücke, Wolf Gero Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, and M. Wolf. “Beyond the Molecular Movie: Dynamics of Bands and Bonds during a Photoinduced Phase Transition.”https://doi.org/10.1126/science.aar4183__Science, 2018, 821–25.https://doi.org/10.1126/science.aar4183 .
LibreCat: /record/10013
DOI: 10.1126/science.aar4183

Paszkiewicz, Mateusz, Timur Biktagirov, Hazem Aldahhak, Francesco Allegretti, Eva Rauls, Wolfgang Schöfberger, Wolf Gero Schmidt, Johannes V. Barth, Uwe Gerstmann, and Florian Klappenberger. “Unraveling the Oxidation and Spin State of Mn–Corrole through X-Ray Spectroscopy and Quantum Chemical Analysis.”https://doi.org/10.1021/acs.jpclett.8b02525__The Journal of Physical Chemistry Letters, 2018, 6412–20.https://doi.org/10.1021/acs.jpclett.8b02525 .
LibreCat: /record/10016
DOI: 10.1021/acs.jpclett.8b02525

Aldahhak, Hazem, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A. C. Papageorgiou, Y.-Q. Zhang, et al. “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).”https://doi.org/10.1002/chem.201705921__Chemistry - A European Journal, 2018, 6787–97.https://doi.org/10.1002/chem.201705921 .
LibreCat: /record/10019
DOI: 10.1002/chem.201705921

Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.”https://doi.org/10.1002/pssb.201800314__Physica Status Solidi (b), no. 256 (2018).https://doi.org/10.1002/pssb.201800314 .
LibreCat: /record/17065
DOI: 10.1002/pssb.201800314

Schmidt, Claudia, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, Daniel Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.”https://doi.org/10.1038/s41467-018-05229-x__Nature Communications 9 (2018).https://doi.org/10.1038/s41467-018-05229-x .
LibreCat: /record/10018
DOI: 10.1038/s41467-018-05229-x

Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.”https://doi.org/10.1002/jcc.25641__Journal of Computational Chemistry, 2018, 712–16.https://doi.org/10.1002/jcc.25641 .
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Mamiyev, Z., T. Lichtenstein, C. Tegenkamp, Christian Braun, Wolf Gero Schmidt, S. Sanna, and H. Pfnür. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.”https://doi.org/10.1103/physrevmaterials.2.066002__Physical Review Materials 2, no. 6 (2018).https://doi.org/10.1103/physrevmaterials.2.066002 .
LibreCat: /record/13406
DOI: 10.1103/physrevmaterials.2.066002

Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.”https://doi.org/10.1103/physrevb.98.195204__Physical Review B 98, no. 19 (2018).https://doi.org/10.1103/physrevb.98.195204 .
LibreCat: /record/13403
DOI: 10.1103/physrevb.98.195204

Braun, Christian, Uwe Gerstmann, and Wolf Gero Schmidt. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.”https://doi.org/10.1103/physrevb.98.121402__Physical Review B 98, no. 12 (2018).https://doi.org/10.1103/physrevb.98.121402 .
LibreCat: /record/13404
DOI: 10.1103/physrevb.98.121402

Rüsing, Michael, Sergej Neufeld, Julian Brockmeier, Christof Eigner, P. Mackwitz, K. Spychala, Christine Silberhorn, et al. “Imaging of 180 Ferroelectric Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.”https://doi.org/10.1103/physrevmaterials.2.103801__Physical Review Materials 2, no. 10 (2018).https://doi.org/10.1103/physrevmaterials.2.103801 .
LibreCat: /record/4769
DOI: 10.1103/physrevmaterials.2.103801

Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.”https://doi.org/10.1088/1361-648x/aa6b2a__Journal of Physics: Condensed Matter 29, no. 21 (2017).https://doi.org/10.1088/1361-648x/aa6b2a .
LibreCat: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.”https://doi.org/10.1016/j.tet.2017.11.053__Tetrahedron, 2017, 142–49.https://doi.org/10.1016/j.tet.2017.11.053 .
LibreCat: /record/13412
DOI: 10.1016/j.tet.2017.11.053

Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.”https://doi.org/10.1103/physrevb.96.235206__Physical Review B 96, no. 23 (2017).https://doi.org/10.1103/physrevb.96.235206 .
LibreCat: /record/13414
DOI: 10.1103/physrevb.96.235206

Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.”https://doi.org/10.1103/physrevmaterials.1.055002__Physical Review Materials 1, no. 5 (2017).https://doi.org/10.1103/physrevmaterials.1.055002 .
LibreCat: /record/13415
DOI: 10.1103/physrevmaterials.1.055002

Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.”https://doi.org/10.1103/PhysRevMaterials.1.054406__Physical Review Materials 1, no. 5 (2017).https://doi.org/10.1103/PhysRevMaterials.1.054406 .
LibreCat: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.”https://doi.org/10.1002/jcc.24878__Journal of Computational Chemistry, 2017, 2276–82.https://doi.org/10.1002/jcc.24878 .
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.”https://doi.org/10.1088/1361-648x/aa818d__Journal of Physics: Condensed Matter, 2017.https://doi.org/10.1088/1361-648x/aa818d .
LibreCat: /record/13418
DOI: 10.1088/1361-648x/aa818d

Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Miksi Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.”https://doi.org/10.1038/nature21432__Nature 544 (2017): 207–11.https://doi.org/10.1038/nature21432 .
LibreCat: /record/13419
DOI: 10.1038/nature21432

Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.”https://doi.org/10.1002/jcc.24812__Journal of Computational Chemistry 38 (2017): 1685–92.https://doi.org/10.1002/jcc.24812 .
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.”https://doi.org/10.1002/jcc.24798__Journal of Computational Chemistry, 2017, 1752–61.https://doi.org/10.1002/jcc.24798 .
LibreCat: /record/13422
DOI: 10.1002/jcc.24798

Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.”https://doi.org/10.1021/acsnano.7b00766__ACS Nano, 2017, 3383–91.https://doi.org/10.1021/acsnano.7b00766 .
LibreCat: /record/13423
DOI: 10.1021/acsnano.7b00766

Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.”https://doi.org/10.1021/acs.jpcc.6b09935__The Journal of Physical Chemistry C 121 (2017): 2192–2200.https://doi.org/10.1021/acs.jpcc.6b09935 .
LibreCat: /record/13424
DOI: 10.1021/acs.jpcc.6b09935

Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.”https://doi.org/10.1103/physrevb.95.125310__Physical Review B 95, no. 12 (2017).https://doi.org/10.1103/physrevb.95.125310 .
LibreCat: /record/13425
DOI: 10.1103/physrevb.95.125310

Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.”https://doi.org/10.1103/physrevb.95.125409__Physical Review B 95, no. 12 (2017).https://doi.org/10.1103/physrevb.95.125409 .
LibreCat: /record/13426
DOI: 10.1103/physrevb.95.125409

Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.”https://doi.org/10.1021/acs.jpclett.6b02989__The Journal of Physical Chemistry Letters, 2017, 727–32.https://doi.org/10.1021/acs.jpclett.6b02989 .
LibreCat: /record/13427
DOI: 10.1021/acs.jpclett.6b02989

Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGxN/AlyGyNcomposites.”https://doi.org/10.1103/physrevb.95.155310__Physical Review B, 2017.https://doi.org/10.1103/physrevb.95.155310 .
LibreCat: /record/10020
DOI: 10.1103/physrevb.95.155310

Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.”https://doi.org/10.1103/PhysRevMaterials.1.034401__Physical Review Materials 1, no. 3 (2017).https://doi.org/10.1103/PhysRevMaterials.1.034401 .
LibreCat: /record/10021
DOI: 10.1103/PhysRevMaterials.1.034401
WoS: 000416562300001

Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.”https://doi.org/10.1155/2017/3981317__Advances in Materials Science and Engineering 2017 (2017).https://doi.org/10.1155/2017/3981317 .
LibreCat: /record/10023
DOI: 10.1155/2017/3981317
WoS: 000394873300001

Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.”https://doi.org/10.1103/physrevb.94.235304__Physical Review B 94, no. 23 (2016).https://doi.org/10.1103/physrevb.94.235304 .
LibreCat: /record/13458
DOI: 10.1103/physrevb.94.235304

Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.”https://doi.org/10.1103/PhysRevB.93.075205__Physical Review B 93, no. 7 (2016).https://doi.org/10.1103/PhysRevB.93.075205 .
LibreCat: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004

Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”https://doi.org/10.1002/pssb.201552576__Physica Status Solidi B 253, no. 4 (2016): 683–89.https://doi.org/10.1002/pssb.201552576 .
LibreCat: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

Timmer, F., R. Oelke, C. Dues, S. Sanna, Wolf Gero Schmidt, M. Franz, S. Appelfeller, M. Dähne, and J. Wollschläger. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).”https://doi.org/10.1103/physrevb.94.205431__Physical Review B 94, no. 20 (2016).https://doi.org/10.1103/physrevb.94.205431 .
LibreCat: /record/13475
DOI: 10.1103/physrevb.94.205431

Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.”https://doi.org/10.1021/acs.inorgchem.6b01704__Inorganic Chemistry 55 (2016): 11694–706.https://doi.org/10.1021/acs.inorgchem.6b01704 .
LibreCat: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2diamond Core in Cu2II(NGuaS)2Cl2.”https://doi.org/10.1002/jcc.24439__Journal of Computational Chemistry 37, no. 23–24 (2016): 2181–92.https://doi.org/10.1002/jcc.24439 .
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

Speiser, E., N. Esser, S. Wippermann, and Wolf Gero Schmidt. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.”https://doi.org/10.1103/physrevb.94.075417__Physical Review B 94, no. 7 (2016).https://doi.org/10.1103/physrevb.94.075417 .
LibreCat: /record/13478
DOI: 10.1103/physrevb.94.075417

Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls, Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles.”https://doi.org/10.1021/acs.jpcb.6b03598__The Journal of Physical Chemistry B 120 (2016): 5572–80.https://doi.org/10.1021/acs.jpcb.6b03598 .
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

Paulheim, A., C. Marquardt, Hazem Aldahhak, E. Rauls, Wolf Gero Schmidt, and M. Sokolowski. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.”https://doi.org/10.1021/acs.jpcc.6b01956__The Journal of Physical Chemistry C 10 (2016): 11926–37.https://doi.org/10.1021/acs.jpcc.6b01956 .
LibreCat: /record/13480
DOI: 10.1021/acs.jpcc.6b01956

Jeckelmann, Eric, Simone Sanna, Wolf Gero Schmidt, Eugen Speiser, and Norbert Esser. “Grand Canonical Peierls Transition in In/Si(111).”https://doi.org/10.1103/physrevb.93.241407__Physical Review B 93, no. 24 (2016).https://doi.org/10.1103/physrevb.93.241407 .
LibreCat: /record/13481
DOI: 10.1103/physrevb.93.241407

Sanna, S., C. Dues, Wolf Gero Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, and M. Dähne. “Rare-Earth Silicide Thin Films on the Si(111) Surface.”https://doi.org/10.1103/physrevb.93.195407__Physical Review B 93, no. 19 (2016).https://doi.org/10.1103/physrevb.93.195407 .
LibreCat: /record/13485
DOI: 10.1103/physrevb.93.195407

Miccoli, I., F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.”https://doi.org/10.1103/physrevb.93.125412__Physical Review B, 2016.https://doi.org/10.1103/physrevb.93.125412 .
LibreCat: /record/13488
DOI: 10.1103/physrevb.93.125412

Schöfberger, Wolfgang, Felix Faschinger, Samir Chattopadhyay, Snehadri Bhakta, Biswajit Mondal, Johannes A. A. W. Elemans, Stefan Müllegger, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.”https://doi.org/10.1002/anie.201508404__Angewandte Chemie International Edition, 2016, 2350–55.https://doi.org/10.1002/anie.201508404 .
LibreCat: /record/13491
DOI: 10.1002/anie.201508404

Tebi, Stefano, Hazem Aldahhak, Giulia Serrano, Wolfgang Schöfberger, Eva Rauls, Wolf Gero Schmidt, Reinhold Koch, and Stefan Müllegger. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).”https://doi.org/10.1088/0957-4484/27/2/025704__Nanotechnology 27 (2016).https://doi.org/10.1088/0957-4484/27/2/025704 .
LibreCat: /record/13492
DOI: 10.1088/0957-4484/27/2/025704

Paulheim, A., C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.”https://doi.org/10.1039/c6cp05661j__Physical Chemistry Chemical Physics 18 (2016): 32891–902.https://doi.org/10.1039/c6cp05661j .
LibreCat: /record/13815
DOI: 10.1039/c6cp05661j

Yeom, Han Woong, Deok Mahn Oh, Stefan Wippermann, and Wolf Gero Schmidt. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.”https://doi.org/10.1021/acsnano.5b05925__ACS Nano 10 (2016): 810–14.https://doi.org/10.1021/acsnano.5b05925 .
LibreCat: /record/13816
DOI: 10.1021/acsnano.5b05925

Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties of LiNb1xTaxO3 Mixed Crystals.”https://doi.org/10.1103/physrevb.93.184305__Physical Review B, 2016.https://doi.org/10.1103/physrevb.93.184305 .
LibreCat: /record/10026
DOI: 10.1103/physrevb.93.184305

Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.”https://doi.org/10.1103/physrevb.91.035302__Physical Review B, 2015.https://doi.org/10.1103/physrevb.91.035302 .
LibreCat: /record/10027
DOI: 10.1103/physrevb.91.035302

Braun, Christian, Simone Sanna, and Wolf Gero Schmidt. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.”https://doi.org/10.1021/acs.jpcc.5b00894__The Journal of Physical Chemistry C, 2015, 9342–46.https://doi.org/10.1021/acs.jpcc.5b00894 .
LibreCat: /record/10029
DOI: 10.1021/acs.jpcc.5b00894

Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.”https://doi.org/10.1088/0953-8984/27/38/385402__Journal of Physics: Condensed Matter 27, no. 38 (2015).https://doi.org/10.1088/0953-8984/27/38/385402 .
LibreCat: /record/10030
DOI: 10.1088/0953-8984/27/38/385402
WoS: 000362549700004
PMID: 26337951

Li, Yanlu, Wolf Gero Schmidt, and Simone Sanna. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.”https://doi.org/10.1103/physrevb.91.174106__Physical Review B, 2015.https://doi.org/10.1103/physrevb.91.174106 .
LibreCat: /record/10031
DOI: 10.1103/physrevb.91.174106

Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.”https://doi.org/10.1016/j.commatsci.2015.03.025__Computational Materials Science, 2015, 145–50.https://doi.org/10.1016/j.commatsci.2015.03.025 .
LibreCat: /record/10033
DOI: 10.1016/j.commatsci.2015.03.025