03 Fakultät Chemie : [1040] Collection home page

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 1040
Issue DateTitleAuthor(s)
2021A combined experimental and first-principles based assessment of finite-temperature thermodynamic properties of intermetallic Al3ScGupta, Ankit; Tas, Bengü; Korbmacher, Dominique; Dutta, Biswanath; Neitzel, Yulia; Grabowski, Blazej; Hickel, Tilmann; Esin, Vladimir; Divinski, Sergiy V.; Wilde, Gerhard; Neugebauer, Jörg
2018GB code: a grain boundary generation codeHadian, Sherry; Grabowski, Blazej; Neugebauer, Jörg
2021Crystal structure and phase stability of Co2N: a combined first-principles and experimental studyIkeda, Yuji; Lehmann, Tanja S.; Widenmeyer, Marc; Coduri, Mauro; Grabowski, Blazej; Niewa, Rainer
2018Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: strain rate sensitivity, activation volume and strength distribution functionMalyar, Nataliya V.; Grabowski, Blazej; Dehm, Gerhard; Kirchlechner, Christoph
2018A machine learning approach to model solute grain boundary segregationHuber, Liam; Hadian, Raheleh; Grabowski, Blazej; Neugebauer, Jörg
2019Ab initio phase stabilities and mechanical properties of multicomponent alloys: a comprehensive review for high entropy alloys and compositionally complex alloysIkeda, Yuji; Grabowski, Blazej; Körmann, Fritz
2017Ab initio modelling of solute segregation energies to a general grain boundaryHuber, Liam; Grabowski, Blazej; Militzer, Matthias; Neugebauer, Jörg; Rottler, Jörg
2017Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloysKo, Won-Seok; Maisel, Sascha B.; Grabowski, Blazej; Jeon, Jong Bae; Neugebauer, Jörg
2016A QM/MM approach for low-symmetry defects in metalsHuber, Liam; Grabowski, Blazej; Militzer, Matthias; Neugebauer, Jörg; Rottler, Jörg
2019Basal slip in laves phases: the synchroshear dislocationGuénolé, Julien; Mouhib, Fatim-Zahra; Huber, Liam; Grabowski, Blazej; Korte-Kerzel, Sandra
2020Thin film growth and structural investigation of DyBa2Cu3O7-δPutzky, Daniel
2020Eisenkatalysierte Aminierungsreaktionen von C-H- und C-C-Bindungen und ihre Anwendung in der NaturstoffsyntheseEisele, Aslihan
2020Übergangsmetallkatalysierte C-H-AktivierungenEisele, Pascal
2021Application of machine-learning for construction of bias potential: a case study of add-atom hyperdynamics and straight screw dislocation migrationNovikov, Ivan S.
2016Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundariesHadian, Raheleh; Grabowski, Blazej; Race, Christopher Peter; Jörg, Neugebauer
2015Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transitionKo, Won-Seok; Grabowski, Blazej; Jörg, Neugebauer
2017Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperaturesZhang, Xi; Grabowski, Blazej; Körmann, Fritz; Freysoldt, Christoph; Neugebauer, Jörg
2017Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloysMaisel, Sascha B.; Ko, Won-Seok; Zhang, Jiali; Grabowski, Blazej; Neugebauer, Jörg
2017Efficient approach to compute melting properties fully from ab initio with application to CuZhu, Li-Fang; Grabowski, Blazej; Neugebauer, Jörg
2018Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: a combined spin and ab Initio molecular dynamics studyStockem, Irina; Bergman, Anders; Glensk, Albert; Hickel, Tilmann; Körmann, Fritz; Grabowski, Blazej; Neugebauer, Jörg; Alling, Björn
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 1040