SKM 2023 – wissenschaftliches Programm
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203 Ergebnisse auf 3 Seiten: 1 2 3
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Mo, 10:30 | CPP 2.4 | findR: An automatized workflow from molecular dynamic simulation to quantum chemical methods for reaction discovery — •Gunnar Schmitz, Özlem Yönder, Vanessa Angenent, Christof Hättig, and Rochus Schmid |
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Mo, 18:00 | CPP 17.21 | Calculation of intra-molecular transition rates depending on structural parameters with DFTB — •Fabian Teichert, Robin Silligmann, Florian Günther, and Angela Thränhardt |
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Mo, 18:00 | CPP 17.22 | Charge transfer characteristics of an optically-driven conjugated molecular system — Vladyslav Savchenko and •Olga Guskova |
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Mo, 18:00 | CPP 17.58 | Band Gap Modification of 2D Covalent-Organic Frameworks (COFs) with Electron Rich and Electron Deficient Molecules — •Laura Fuchs, Konrad Merkel, and Frank Ortmann |
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Mi, 10:30 | CPP 28.5 | Singlet Fission search in polyacene molecules in gas-phase and on rare-gas clusters using ab initio methods — •Selmane Ferchane and Michael Walter |
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Mi, 11:00 | CPP 35.34 | Pyrolysis of ellagic acid - a thermodynamic and kinetic study by means of quantum chemistry — •Philip Schöne, Jakob Kraus, and Jens Kortus |
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Do, 11:45 | CPP 44.9 | Electrokinetic, electrochemical and electrostatic surface potentials of the pristine water liquid-vapor interface — •Maximilian R Becker and Roland R Netz |
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Di, 11:30 | DS 7.2 | Magnetically induced band splitting of the exfoliated antiferromagnet MnPS3 revealed by temperature dependent µ-ARPES — •J. Strasdas, B. Pestka, M. Rybak, A. K. Budniak, N. Leuth, H. Boban, I. Cojocariu, D. Baranowski, V. Feyer, J. Avila, P. Dudin, Y. Amouyal, L. Plucinski, E. Lifshitz, M. Birowska, and M. Morgenstern |
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Mi, 17:00 | DS 12.8 | Synthesis of structurally defined graphene nanoribbons: Peri-tetracene and its corresponding 1,1-bitetracene precursor — •Maren Klein, John B. Bauer, Marie Wagner, Holger F. Bettinger, Thomas Chassé, and Heiko Peisert |
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Mi, 17:00 | DS 12.38 | IST 312 - an unconventional phase change material? — •Maria Häser, Peter Kerres, Sophia Wahl, Carl-Friedrich Schön, and Matthias Wuttig |
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Mi, 17:00 | DS 12.41 | Theoretical insights into the monolayer adsorption and characterization of HB238 Merocyanine on Ag(100) surface — •Ritu Tomar, Thomas Bredow, Anna Kny, and Moritz Sokolowski |
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Mi, 17:00 | DS 12.43 | Optimizing two-dimensional materials for biomolecule detection using machine learning techniques — •Calin-Andrei Pantis-Simut, Amanda Teodora Preda, Nicolae Filipoiu, and George Alexandru Nemnes |
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Do, 13:00 | DY 44.2 | Finite-temperature absorption spectrum of Al2O3 from first principles — •Angela F. Harper, Bartomeu Monserrat, and Andrew J. Morris |
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Mo, 11:00 | HL 5.5 | Evolution of vacancy like defects in heavily doped GaAs — •Maciej Oskar Liedke, Slawomir Prucnal, Maik Butterling, Juanmei Duan, Eric Hirschmann, Mao Wang, Manfred Helm, Shengqiang Zhou, and Andreas Wagner |
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Mo, 13:00 | HL 7.8 | Atomic structure of As-modified Si(100) surfaces prepared in CVD ambience — Manali Nandy, Agnieszka Paszuk, Oleksandr Romanyuk, •Chris Yannic Bohlemann, Aaron Flötotto, Aaron Gieß, Peter Kleinschmidt, Ivan Gordeev, Jana Houdkova, Erich Runge, and Thomas Hannappel |
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Mo, 13:00 | HL 7.28 | Electronic and optical properties of p-type delafossite transparent conducting oxides: Density Functional Theory calculations — •Moufdi Hadjab and Olga Guskova |
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Mo, 13:00 | HL 7.41 | Investigation of SiNWs [100] and [111] applying DFT with doping — •Nedhal Al-Nuaimi, Hilser Florian, and Gemming Sibylle |
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Mo, 18:00 | HL 8.10 | Constructing minimal tight-binding models for twisted TMDC bilayers — •Michael Winter, Dominik Benner, and Tim Wehling |
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Di, 10:30 | HL 16.5 | Highly Conductive Silicon Nanowires by Modulation-Doping via Aluminum-Induced Acceptor States in an SiO2-shell — •Daniel Hiller, Ingmar Ratschinski, Soundarya Nagarajan, Jens Trommer, Thomas Mikolajick, and Dirk König |
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Di, 12:15 | HL 18.10 | Excitons in MoS2 bilayers under pressure — •Jan-Hauke Graalmann, Paul Steeger, Robert Schmidt, Steffen Michaelis de Vasconcellos, Rudolf Bratschitsch, and Michael Rohlfing |
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Mi, 10:45 | HL 25.5 | NiO in perovskite solar cells: a peculiar interplay of degradation, passivation and device performance — •John Mohanraj, Bipasa Samanta, Maytal Caspary Torokar, and Selina Olthof |
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Mi, 17:00 | HL 33.28 | Zero-phonon line and electron-phonon coupling of the NV center in cubic silicon carbide: first-principles calculations — •Timur Biktagirov, Hans Jürgen von Bardeleben, Jean-Louis Cantin, Wolf Gero Schmidt, and Uwe Gerstmann |
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Mi, 17:00 | HL 33.51 | Relativistic calculation of hyperfine splittings of hydrogen-like atoms with finite-size nuclei — •Katharina Lorena Franzke, Wolf Gero Schmidt, and Uwe Gerstmann |
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Do, 09:30 | HL 36.1 | Charge carrier mobilities in 2D covalent organic frameworks — •Elif Unsal, Alexander Croy, Alessandro Pecchia, Arezoo Dianat, Rafael Gutierrez, and Gianaurelio Cuniberti |
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Do, 11:15 | HL 36.6 | Energy transfer between Si quantum dots and protoporphyrin molecules as a function of distance, orientation and size — •Athanasios Koliogiorgos and Tomas Polcar |
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Do, 09:30 | HL 38.1 | Energy landscape of B–Si defects calculated by DFT for modelling light-induced degradation in silicon — •Aaron Flötotto, Wichard J.D. Beenken, Kevin Lauer, and Erich Runge |
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Do, 15:30 | HL 41.3 | Comparative Study of Temperature-dependent Bandgap Transitions in Ga2O3 Polymorphs — •Benjamin Moritz Janzen, Marcella Naomi Marggraf, Moritz Meißner, Nils Bernhardt, Conrad Valentin Hartung, Nima Hajizadeh, Felix Nippert, and Markus Raphael Wagner |
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Fr, 10:15 | HL 51.4 | Theoretical study on the (Al,Sc)N random alloy — •Jan M. Waack, Markus Kremer, Michael Czerner, and Christian Heiliger |
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Di, 17:00 | KFM 6.1 | Electrochemical performance of KTiOAsO4 (KTA) from density functional theory — •Adriana Bocchini, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt |
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Di, 17:00 | KFM 6.4 | Composition dependent optical properties of LiNb1−xTaxO3 solid solutions — •Felix Bernhardt, Florian Pfeiffer, and Simone Sanna |
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Di, 17:00 | KFM 6.5 | Hybrid Functionals for Periodic Systems in the Density Functional Tight-Binding Method — •Tammo van der Heide, Bálint Aradi, Benjamin Hourahine, Thomas Frauenheim, and Thomas Niehaus |
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Di, 17:00 | KFM 6.6 | Vibrational and optical properties of LiNbO3 and LiTaO3 under uniaxial stress — •Mike Pionteck, Ekta Singh, Sven Reitzig, Michael Lange, Michael Rüsing, Lukas Eng, and Simone Sanna |
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Di, 17:00 | KFM 6.17 | RbTiPO4F: A novel electrode material? — •Yingjie Xie, Uwe Gerstmann, Wolf Gero Schmidt, and Adriana Bocchini |
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Di, 17:00 | KFM 6.37 | Interatomic Potential for Laser-Excited NV-Centers in Diamond — •Malwin Xibraku, Bernd Bauerhenne, and Martin E. Garcia |
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Do, 10:00 | KFM 10.4 | Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material — •Johannes Döhn and Axel Groß |
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Do, 10:20 | KFM 10.5 | Construction of cobalt oxyhydroxide nanosheets with rich oxygen vacancies as high-performance Lithium-ion Battery anodes — •Yonghuan Fu, Huaping Zhao, Jianhong Liu, and Yong Lei |
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Do, 10:40 | KFM 10.6 | The dielectric behaviour of lithium intercalated graphite anodes - as a function of the state of charge — •Simon Annies, Chiara Panosetti, and Christoph Scheurer |
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Do, 12:15 | KFM 10.10 | 3D flower-like MnV12O31 center dot 10H2O as a high-capacity and long-lifespan cathode material for aqueous zinc-ion batteries — •Yan Ran, Yude Wang, Huaping Zhao, and Yong Lei |
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Do, 10:00 | KFM 13.1 | Polaronic structures in LiNbO3 and LiTaO3 modelled from first principles — •Nils Andre Schäfer and Simone Sanna |
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So, 16:30 | MA 1.2 | Hauptvortrag: Sustainable Thermoelectric Materials Predicted by Data Mining and Machine Learning — •Kornelius Nielsch |
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Mo, 09:45 | MA 3.2 | Additive Manufacturing of (Pr,Nd)-Fe-Cu-B Permanent Magnets — •Jianing Liu, Ruiwen Xie, Alex Aubert, Lukas Schäfer, Holger Merschroth, Jana Harbig, Ying Yang, Philipp Gabriel, Anna Ziefuß, Stefan Barcikowski, Matthias Weigold, Hongbin Zhang, Oliver Gutfleisch, and Konstantin Skokov |
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Mo, 16:00 | MA 7.5 | Microscopic Insights for Beyond Room-Temperature Ferromagnetism in Two-Dimensional Fe5-xNixGeTe2 — Sukanya Ghosh, Soheil Ershadrad, and •Biplab Sanyal |
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Mo, 15:45 | MA 8.3 | Variation of magnetic model parameters during ultrafast demagnetisation — •S. Polesya, S. Mankovsky, and H. Ebert |
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Mo, 16:15 | MA 8.5 | Investigating the interplay of local electron correlations and ultrafast spin dynamics in fcc Ni at the European XFEL — •Tobias Lojewski |
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Mo, 15:30 | MA 9.3 | Subsequent Mott transitions and magnetic ground state in NiS2 — •Jonas A. Krieger, Fabio Orlandi, Mikel I. Iñurrieta, Iñigo Robredo, Zaher Salman, Niels B. M. Schröter, Maia Garcia-Vergniory, Stuart S. P. Parkin, and Leslie Schoop |
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Mo, 15:00 | MA 10.1 | Benchmark study of symmetry-adapted ML-DFT models for magnetically doped topological insulators — •Johannes Wasmer, Rubel Mozumder, Philipp Rüßmann, Ira Assent, and Stefan Blügel |
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Di, 10:15 | MA 14.3 | Lifting the frustration of higher-order exchange interactions in ultrathin films — •Felix Nickel, Soumyajyoti Haldar, Roland Wiesendanger, Stefan Heinze, and Kirsten von Bergmann |
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Di, 10:45 | MA 14.4 | Conical spin-spirals at a ferromagnet’s surface: experimetal observations — •Patrick Haertl, Gustav Bihlmayer, Markus Leisegang, Stefan Bluegel, and Matthias Bode |
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Di, 11:00 | MA 14.5 | Conical spin-spirals at a ferromagnet’s surface: a theoretical analysis — •Gustav Bihlmayer, Patrick Härtl, Markus Leisegang, Matthias Bode, and Stefan Blügel |
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Di, 11:15 | MA 14.6 | Non-collinear spin structure of trilayer Mn films on W(001) — •Tim Drevelow, Paula M. Weber, Jing Qi, Matthias Bode, and Stefan Heinze |
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Di, 16:30 | MA 20.6 | Magnetism and proximity-induced Rashba effect at Mn-3d bands of asymmetric BaMnO3|KTaO3 heterojunction — •Vivek Kumar and Nirmal Ganguli |
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Di, 15:45 | MA 21.4 | Magnetism and THz excitations in quasi-2D systems perturbed by external fields — •Karel Carva and Krishna K. Pokhrel |
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Di, 16:15 | MA 21.5 | Characterisation of the Ising-tye 2D magnet FePS3: A DFT+U study — Mohammad Amirabbasi and •Peter Kratzer |
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Di, 16:30 | MA 21.6 | Interaction parameters in magnetic 2D systems from symmetric invariants — •Jonathan Kipp, Yuriy Mokrousov, and Fabian R. Lux |
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Di, 17:00 | MA 23.25 | Origin of Ferromagnetism in the Copper(II) Triangle NMe4[Cu3(µ3-F)(TFA)6(Py)3] — •Kevin Ackermann, Changhyun Koo, Ahmed Elghandour, Rüdiger Klingeler, and Maurits W. Haverkort |
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Mi, 09:45 | MA 28.2 | Magnetic properties of rare-earth-lean ThMn12-type (Nd,X)Fe11Ti (X: Y and Ce) compounds: A DFT study — •Stephan Erdmann, Thorsten Klüner, and Halil Ibrahim Sözen |
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Do, 11:30 | MA 39.1 | Topological spin textures stabilised by Weyl fermions — •Juba Bouaziz, Gustav Bihlmayer, Julie B. Staunton, and Stefan Blügel |
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Do, 14:00 | MA 40.52 | Spontaneous nanoscale square vs. hexagonal skyrmion lattices in Fe/Ir(111) — •Mara Gutzeit, Soumyajyoti Haldar, Tim Drevelow, Moritz A. Goerzen, and Stefan Heinze |
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Fr, 10:45 | MA 46.6 | Non-collinear spin reorientation in FeRh from first principles: Ultrafast laser quenching vs. coherent rotation of Fe moments — •Mike Jos Bruckhoff, Markus Ernst Gruner, and Rossitza Pentcheva |
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Mo, 10:15 | MM 3.1 | Towards machine learning potentials for field evaporation — •Shyam Katnagallu, Joerg Neugebauer, and Christoph Freysoldt |
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Mo, 11:45 | MM 3.6 | Role of an adsorbed gas layer in field ion microscopy contrast — •Shalini Bhatt, Felipe F.Morgado, Shyam Katnagallu, Christoph Freysoldt, and Jörg Neugebauer |
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Mo, 12:00 | MM 3.7 | A Workflow for Obtaining Robust Density Functional Tight Binding Parameters Across the Periodic Table — •Mengnan Cui, Johannes T. Margraf, and Karsten Reuter |
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Mo, 12:30 | MM 3.9 | A DFTB-based approach to calculating electron-phonon couplings — •Alexander Croy, Elif Unsal, Gianaurelio Cuniberti, and Alessandro Pecchia |
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Mo, 12:45 | MM 3.10 | Toward Coarse-Grained Elasticity of Single-Layer Covalent Organic Frameworks — •David Bodesheim, Antonios Raptakis, Arezoo Dianat, Alexander Croy, and Gianaurelio Cuniberti |
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Mo, 10:45 | MM 5.3 | Planar gliding and vacancy condensation: The role of dislocations in the chemomechanical degradation of layered transition metal oxides — •Marcel Sadowski, Karsten Albe, and Sabrina Sicolo |
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Mo, 10:15 | MM 6.1 | Large-scale Atomistic and Quantum Mechanical Study of the Na+ Transport Mechanism in Sodium-ion Battery Electrolytes — •Amal Kanta Giri and Harald Oberhofer |
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Mo, 11:15 | MM 6.5 | Modelling accelerated ion transport in porous metal organic frameworks — •Thomas Bergler and Harald Oberhofer |
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Mo, 15:45 | MM 8.1 | Adaptively Compressed Exchange in LAPW — •Davis Zavickis, Kristians Kacars, Janis Cimurs, and Andris Gulans |
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Mo, 16:30 | MM 8.4 | Exploring Enhanced Sampling Concepts based on Boltzmann Generators — •David Greten, Karsten Reuter, and Johannes T. Margraf |
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Mo, 16:30 | MM 9.3 | Characterization of the stability of metal/metal interfaces by atomistic simulations — •Daniel F. Urban, Reyhaneh Ghassemizadeh, and Christian Elsässer |
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Mo, 18:15 | MM 12.14 | Efficient graph neural networks for accurate interatomic potentials between surfaces and adsorbed atoms — •Nian Wu, Fabio Priante, Eric Kramer Rosado, and Adam S Foster |
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Mo, 18:15 | MM 12.15 | Investigation of bonding mechanism between early transition metals and antimony — •Carolin Petersen, Christian Stenz, and Matthias Wuttig |
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Mo, 18:15 | MM 12.16 | DFT structural characterization of β- and δ- intermetallic Al-Fe-Si phases — •Nebahat Bulut, Hanka Becker, Andreas Leineweber, and Jens Kortus |
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Mo, 18:15 | MM 12.27 | High-throughput calculations for property maps of solids — •Daniela Ivanova, Daniel Wortmann, Stefan Blügel, Matthias Wuttig, and Carl-Friedrich Schön |
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Mo, 18:15 | MM 12.28 | A high-level workflow-based approach towards the exploration of magnetocaloric Heusler alloys by automated high-throughput simulations — •Simon Bekemeier, Alisa Chirkova, and Christian Schröder |
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Di, 10:15 | MM 15.1 | Topical Talk: Multiscale Quantum-Atomistic and Atomistic-Continuum Modelling of Crack Propagation — •James Kermode |
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Di, 11:00 | MM 15.3 | Revealing Atomistic Fracture in BCC Iron by Active Learning — Lei Zhang, Gabor Csanyi, Erik van der Giessen, and •Francesco Maresca |
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Di, 11:15 | MM 15.4 | Benchmarking of Tungsten Potentials using Blunted Cracks — •Tarakeshwar Lakshmipathy and Erik Bitzek |
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Di, 10:30 | MM 16.2 | Revisiting the storage capacity limit of graphite battery anodes: spontaneous lithium overintercalation at ambient pressure — Cristina Grosu, •Chiara Panosetti, Steffen Merz, Peter Jakes, Sebastian Matera, Rüdiger-A. Eichel, Josef Granwehr, and Christoph Scheurer |
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Di, 10:45 | MM 16.3 | Computational investigation of carbon based anode materials for Li- and post-Li ion batteries — •Jafar Azizi, Holger Euchner, and Axel Gross |
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Di, 11:00 | MM 16.4 | Detailed structural and electrochemical comparison between high potential layered P2-NaMnNi- and doped P2-NaMnNiMg-oxides — •Manuel Dillenz, Cornelius Gauckler, Mohsen Sotoudeh, Holger Euchner, Mario Marinaro, and Axel Groß |
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Di, 12:00 | MM 16.7 | Computational Studies on the Electrochemical Performance of Doped and Substituted Ti 3 C 2 T x (T = O,OH) MXene — •Mandira Das and Subhradip Ghosh |
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Di, 11:30 | MM 18.1 | Understanding diffusion in high entropy alloys from an experiment-ab initio approach — •Xi Zhang, Sergiy Divinski, and Blazej Grabowski |
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Di, 12:30 | MM 18.5 | Theoretical studies on the oxygen migration through crystalline strontium titanate — •Carmen Fuchs and Timo Jacob |
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Di, 14:45 | MM 19.3 | How to Speed up First-Principles Based Geometry Optimization with Small Numerical Basis Sets — •Elisabeth Keller, Johannes T. Margraf, and Karsten Reuter |
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Di, 14:45 | MM 21.3 | Non-Local DFT calculations towards the discovery of stable water-splitting catalysts — •Akhil S. Nair, Lucas Foppa, Evgeny Moerman, and Matthias Scheffler |
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Di, 15:00 | MM 21.4 | Photocatalytic water splitting from Koopmans spectral functionals: The case of TiO2 polymorphs — •Marija Stojkovic, Edward Linscott, and Nicola Marzari |
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Di, 15:15 | MM 21.5 | DFTB Description of the Ground and Excited States Properties of Thiolate Protected Gold Nanoclusters — •Carlos R. Lien-Medrano, Arnaud Fihey, and Thomas Frauenheim |
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Di, 18:15 | MM 23.3 | Trapping and detrapping of excess vacancies during natural ageing in Al-Cu — •Tobias Stegmüller, Johannes Berlin, Andreas Schuß, and Ferdinand Haider |
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Mi, 11:00 | MM 27.4 | Hydrogen interstitials in iron oxides using ab-initio calculations — •Ahmed Abdelkawy, Mira Todorova, and Jörg Neugebauer |
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Do, 12:15 | MM 36.8 | Accurate thermodynamic properties of bcc refractories through Direct Upsamling — •Axel Forslund, Jong Hyun Jung, Prashanth Srinivasan, and Blazej Grabowski |
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Do, 11:15 | MM 37.4 | Ab-initio informed CALPHAD modelling of grain boundaries — •Tobias Spitaler, Rishi Bodlos, Daniel Scheiber, and Lorenz Romaner |
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Do, 12:15 | MM 39.3 | Ab initio thermodynamics and atomistic modeling of NiTi SMA with machine learning interatomic potentials — •Prashanth Srinivasan and Blazej Grabowski |
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Do, 12:45 | MM 39.5 | Atomic cluster expansion for modelling of transition metal carbide systems — •Minaam Qamar, Matous Mrovec, Yury Lysogoroskiy, and Ralf Drautz |
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Do, 15:45 | MM 40.1 | First principles validation of barriers in Ni3Al — •Adam Fisher, Thomas Hudson, Huan Wu, Tyler London, and Peter Brommer |
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Do, 17:45 | MM 40.8 | Diffusion and phase stability in a HCP HfScTiZr multicomponent alloy — •Mohan Muralikrishna Garlapati, Sandipan Sen, Xi Zhang, Sankaran S, Juliana Schell, Lukasz Rogal, Gerhard Wilde, Grabowski B, and Sergiy V. Divinski |
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Mo, 11:00 | O 2.3 | Current Driven Unidirectional Rotation of Geländer Molecule — •Štěpán Marek, Jan Wilhelm, Richard Korytár, and Ferdinand Evers |
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Mo, 10:45 | O 3.2 | Controlling the Switching of Azobenzene Derivatives on Graphite-Air Interface — •Thiruvancheril G. Gopakumar, Khushboo Yadav, Hariom Birla, Showkat H. Mir, Thomas Halbritter, Alexander Heckel, and Jayant K. Singh |
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Mo, 11:45 | O 3.6 | Fluctuating nature of CO adlayer structures on metal surfaces — •Sung Sakong and Axel Groß |
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Mo, 10:30 | O 4.1 | High throughput first-principle prediction of interfacial adhesion energies in metal-on-metal contacts — Paolo Restuccia, •Margherita Marsili, and Maria Clelia Righi |