Seminars
In persona seminars take place in the seminar room (3'319), Brook-Taylor-Straße 2.
Exceptions are explicitly marked. For questions regarding seminars, please contact Henning Windeck.
Future Seminars
| Th | 02.01.2025 | 11:00 |
Internal Group Meeting (in persona) |
| Th | 19.12.2024 | 11:00 |
Internal Group Meeting (in persona) |
| Th | 12.12.2024 | 11:00 |
Internal Group Meeting (virtual) |
| Th | 28.11.2024 | 11:00 |
Internal Group Meeting (in persona) |
| Tu | 12.11.2024 | 11:00 |
Internal Group Meeting (virtual) |
| Th | 07.11.2024 | 11:00 |
Internal Group Meeting (in persona) |
| Th | 24.10.2024 | 11:00 |
Nikita Hanikel, University of California Berkely (in persona, room 0'233) Toward Sequestration and Separation of Critical Elements Using De Novo Designed Proteins |
| We | 23.10.2024 | 16:00 |
Academic celebration on the occasion of Prof. Joachim Sauer's 50-year PhD anniversary (in persona, LPC 0'06) |
Previous Seminars
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| 17.10.2024 |
Internal Group Meeting (virtual) Seminar with Dr. Hubert Koller - Discussion of H-FER IR and 1H-NMR Spectra |
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| 09.10.2024 |
Prof. Dr. Jack W. Szostak, University of Chicago (in persona at TU Berlin, room C130) RNA and the Origin of Life |
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| 26.09.2024 |
Internal Group Meeting (virtual) |
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| 19.09.2024 |
Internal Group Meeting (virtual) |
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| 12.09.2024 |
Internal Group Meeting (virtual) |
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| 29.08.2024 |
Internal Group Meeting (virtual) |
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| 22.08.2024 |
Internal Group Meeting (in persona) |
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| 15.08.2024 |
Internal Group Meeting (in persona) Farewell of Debansh Mohapatra: Project summary |
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| 08.08.2024 |
Internal Group Meeting (virtual) Seminar with Dr. Hubert Koller - Discussion of H-FER IR and 1H-NMR Spectra |
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| 01.08.2024 |
Internal Group Meeting (in persona) |
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| 26.07.2024 |
Internal Group Meeting (in persona) |
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| 18.07.2024 |
Internal Group Meeting (in persona) |
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| 11.07.2024 |
Internal Group Meeting (in persona) |
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| 04.07.2024 |
Internal Group Meeting (in persona) |
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| 27.06.2024 |
Internal Group Meeting (in persona) |
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| 21.06.2024 |
Internal Group Meeting (in persona) |
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| 13.06.2024 |
Internal Group Meeting (in persona) |
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| 06.06.2024 |
Internal Group Meeting (in persona) |
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| 30.05.2024 |
Internal Group Meeting (in persona) |
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| 25.04.2024 |
Internal Group Meeting (hybrid) |
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| 08.04.2024 |
Lucas Wellington de Lima, University of Sao Paolo (virtual) Temperature Dependence of the CO2 and Cyclohexene Oxide Polymerization and Cyclic Carbonate Formation Reactions |
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| 22.03.2024 |
Pragnya Samal (virtual) Understanding gas adsorption and activation on industrially robust materials using DFT-based methodologies |
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| 11.03.2024 |
Valerii Karpov (virtual) DFT studies of water in MOF-303 |
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| 05.03.2024 |
Internal Group Meeting (in persona) |
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| 04.03.2024 |
Omar Yaghi, University of California Berkeley (in persona at TU Berlin, Room C264) |
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| 08.02.2024 |
Valerii Karpov (virtual) Introduction to the Umbrella Sampling Technique: Alkane Diffusion in Zeolites |
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| 01.02.2024 |
Internal Group Meeting (in persona) |
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| 30.01.2024 |
Internal Group Meeting (in persona) |
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| 25.01.2024 |
Tatiana Penna, Fritz-Haber-Institut Berlin (virtual) Status report |
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| 23.01.2024 |
John Hack, University of Chicago (virtual) Exploring Water at Zeolite Bronsted Acid Sites with Femtosecond Two-Dimensional Infrared Spectroscopy |
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| 18.01.2024 |
Nicole Mancini (hybrid) Status report |
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| 17.01.2024 |
Joseph Francisco, University Pennsylvania (in persona in hall 0'06) Water in the Atmosphere: The Molecule that Changes Everything |
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| 08.01.2024 |
Internal Group Meeting (in persona) |
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| 15.12.2023 |
Silvia Bordiga, University Turin (in persona at BESSY II) Understanding surfaces through the use of probe molecules and in situ spectroscopies |
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| 14.12.2023 |
Internal Group Meeting (in persona) |
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| 12.12.2023 |
Nicole Mancini (hybrid) Progress report |
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| 11.12.2023 |
Helmut Schwarz, Technische Universität Berlin (in persona at Harnack-Haus) The Methane Challenge – A Cold Approach to a Hot Problem |
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| 05.12.2023 |
Internal Group Meeting (in persona) |
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| 23.11.2023 |
Pascal Neuendorf (in persona) Bachelor thesis defense Nikita Hanikel, University of Washington (in persona) Seminar with the laureate of Koerber-Preis 2023 |
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| 21.11.2023 |
Pragnya Samal (virtual) Literature report |
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| 16.11.2023 |
Sourav Ghoshal, Visva-Bharati University (virtual) Theoretical insight into the role of oxide and metal-oxide for the enhancement of catalytic activity of metal clusters at the subnanometer level |
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| 14.11.2023 |
Nicole Mancini (hybrid) Progress report: Water adsorption on Mg-MOF-74 |
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| 13.11.2023 |
Roberta Sessoli, University of Florence (in persona in hall 0'06) Magnetic molecules in the second quantum revolution: potential and challenges |
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| 26.10.2023 |
Marcus Weber, Zuse-Institute Berlin (virtual) ISOKANN and Square-Root-Approximation: Two different approaches to identify dominant processes and timescales Sebastian Matera, Fritz-Haber-Institut Berlin (virtual) Introduction to kinetic Monte Carlo simulations |
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| 12.10.2023 |
Valerii Karpov (hybrid) Barriers of water diffusion in MOF-303 |
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| 10.10.2023 |
Internal Group Meeting (in persona) |
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| 21.09.2023 |
Pragnya Samal (hybrid) Modelling of adsorption properties for porous materials towards enhanced CO2 separation from H2 |
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| 19.09.2023 |
Internal Group Meeting (in persona) |
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| 14.09.2023 |
Kaido Sillar, Tartu University (virtual) Entropic Effects of Lateral Interactions for CO2 Adsorption in MOFs |
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| 24.08.2023 |
Nicole Mancini and Valerii Karpov (hybrid) Space and Point Symmetry in VASP |
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| 10.08.2023 |
Internal Group Meeting (in persona) |
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| 08.08.2023 |
Internal Group Meeting (in persona) |
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| 20.07.2023 |
Pragnya Samal (hybrid) Progress report |
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| 19.07.2023 |
Discussion Meeting (virtual) Water Adsorption Isotherms for Mg-MOF-74 |
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| 11.07.2023 |
Pragnya Samal (virtual) Progress report |
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| 29.06.2023 |
Internal Group Meeting (in persona) |
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| 22.06.2023 |
Rahul Verma, Indian Institute of Technology, Kanpur (virtual) Conversion of CO2 to Formic Acid Catalyzed by Zn-loaded ZSM-5 zeolite |
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| 01.06.2023 |
Christopher Sheldon (in persona) Doctoral Defense (HCP, room 0'06) |
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| 30.05.2023 |
Pascal Neuendorf (in persona) Midterm report (Bachelor project) |
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| 23.05.2023 |
Internal Group Meeting (in persona) |
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| 16.05.2023 |
Tingyu Lei, Institute of Coal Chemistry, Chinese Academy of Sciences (virtual) MD Simulations for Carbon Deposition on Transition-Metal (Fe or Ni) Catalysts |
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| 10.05.2023 |
Pragnya Samal (in persona) Literature review on CO2 adsorption studies of zeolites X |
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| 04.05.2023 |
Meeting with Daria Galimberti, Radboud University (virtual) |
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| 02.05.2023 |
Internal Group Meeting (virtual) |
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| 27.04.2023 |
Maristella Alessio, KU Leuven (in persona) Quantum Chemical Design of Molecular Magnets |
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| 25.04.2023 |
Pragnya Samal (virtual) CO2 adsorption (6 month progress report) |
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| 20.04.2023 |
Seminar with Dr. Paul Donaldson (in persona) |
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Henning Windeck Spectroscopic Features of Internal Hydrogen Bonds of Brønsted Acid Sites in the H‒MFI Zeolite Framework |
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Dr. Paul Donaldson, Harwell Innovation Campus Steering ultrafast time-resolved infrared spectroscopy towards applications in catalysis science |
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| 18.04.2023 |
Internal Group Meeting (in persona) |
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| 31.03.2023 |
Internal Group Meeting (in persona) |
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| 23.03.2023 |
Joint Seminar with Nachtigall Group (in persona) |
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Lukaš Grajciar (CU Prague) Constructing collective variables using invariant learned representations Christopher Heard (CU Prague) NMR Simulations of including temperature and water-loading effects |
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Daniel Willimetz (CU Prague) Effect of proton solvation on 27Al NMR in MFI Andreas Erlebach (CU Prague) NNPs for aluminosilicate zeolites with hybrid DFT accuracy Dipanshu Kumar (Radbaud University) Hybrid QM:QM methods for adsorption of ethanol in H‒MFI |
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| 21.03.2023 |
Internal Group Meeting (in persona) |
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| 14.03.2023 |
Winni Schwedland (in persona) Which Computational Methods to Trust for Modelling CO2 Adsorption on Fe-MOF-74? Alexander J O’Malley, University of Bath (virtual) Water behaviour in zeolites studied through combined QENS and MD simulations |
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| 02.03.2023 |
Internal Group Meeting (in persona) |
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| 23.02.2023 |
Internal Group Meeting Progress reports: Valerii Karpov, Pragnya Samal, and Nicole Mancini |
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| 13.02.2023 |
Prof. Dr. Felix Studt (Karlsruhe Institute of Technology) Theoretical studies of the conversion of CO2 to methanol and olefins |
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| 07.02.2023 |
Internal Group Meeting |
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| 31.01.2023 |
Internal Group Meeting Pragnya Samal: Progress Report Valerii Karpov: Progress Report |
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| 24.01.2023 |
Internal Group Meeting Pragnya Samal: Progress Report Nicole Mancini: Progress Report |
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| 13.12.2022 |
Nicole Mancini |
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| 12.12.2022 |
Gerhard Ertl Lecture 2022 at the Harnack House Prof. Dr. Alec M. Wodtke (Max Planck Institute for Multidisciplinary Sciences, Göttingen) |
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| 07.12.2022 | Katrín Blöndal Anharmonic Description of CH4-Pt(111) and CO-Pt(111) with the Rigid Body Approximation |
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| 29.11.2022 | Pragnya Samal Project Introduction |
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| 22.11.2022 | Internal Group Meeting |
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| 17.11.2022 | Internal Group Meeting |
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| 15.11.2022 | Internal Group Meeting Pragnya Samal: Literature Review |
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| 04.11.2022 | Seminar with Prof. Laura Gagliardi Stephen Leach and Winni Schwedland: From MAl2O4+ to M2AlO4+, M = Fe, Co. Known structures to unknown structures. |
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| 02.11.2022 | Internal Group Meeting Status Quo? |
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| 26.10.2022 | Prof. Dr. Dr. h.c. Joachim Sauer at Charles University, Prague (also via zoom) Ab Initio Free Energy Predictions with Chemical Accuracy: Adsorption and Catalysis in Nanoporous Materials |
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| 21.10.2022 | Meeting with Dr. Daria Galimberti Fermi Resonance in H-MFI |
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| 13.10.2022 | MOF subgroup meeting (via zoom) Nicole Mancini: Water on Mg2(dobdc) progress report |
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| 05.10.2022 | Pragnya Samal (DAAD fellow) Presentation of the PhD project within the DAAD-Sandwich model |
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| 22.09.2022 | MOF subgroup meeting (via zoom) Nicole Mancini: Water on Mg2(dobdc) progress report |
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| 30.08.2022 | Christopher Sheldon (via zoom) Testing and Applying the Low-Scaling RPA Algorithm to Alkanes on Metal Surfaces |
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| 16.08.2022 | MOF subgroup meeting (via zoom) Nicole Mancini: Water on Mg2(dobdc) progress report |
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| 15.08.2022 |
Seminar with Laura Gagliardi (via zoom) Stephen Leach: Multi-Reference calculations: M2AlO4+ M = Fe, Co - Bimetallic Transition Metal Oxide Cationic Clusters |
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| 20.07.2022 |
Joint online seminar with Goldsmith Group (Brown University) Katrín Blöndal: Anharmonic Adsorbate Partition Functions via Phase Space Integration: Effect on the Thermodynamic Properties of Carbon Monoxide on Pt(111) and Methanol on Cu(111) Marcin Rybicki, Joachim Sauer: Rigid Body Approximation for the Anharmonic Description of Molecule – Surface Vibrations |
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| 19.07.2022 |
MOF subgroup meeting (via zoom) |
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| 12.07.2022 |
Spectroscopy Subgroup Meeting (via zoom with Asmis Group) Winni Schwedland: M2AlO4+ where M = Fe or Co, structures and reactivity from DFT Stephen Leach: Fe2AlO4+ isomer relative energies from multi-reference methods |
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| 24.06.2022 |
Institute colloquium, LCP 0'06 |
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| 21.06.2022 |
MOF subgroup meeting (via zoom) |
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| 31.05.2022 |
MOF subgroup meeting (via zoom) |
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| 20.05.2022 |
Spectroscopy Subgroup Meeting (via zoom with Asmis Group) |
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| 19.05.2022 |
Christopher Sheldon |
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| 17.05.2022 |
MOF subgroup meeting (via zoom) |
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| 11.05.2022 |
Dr. Fabian Müller |
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| 10.05.2022 |
Internal Group Meeting |
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| 22.04.2022 |
Dr. Peng Liu, Tiangong University |
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| 21.04.2022 |
Valerii Karpov, Saint-Petersburg State University |
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| 07.04.2022 |
Yulim Kim, Iowa State University (Gordon group) |
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| 05.04.2022 |
Christopher Sheldon |
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| 30.03.2022 |
Prof. Dr. Dr. h.c. Joachim Sauer TYC Distinguished Speaker Symposium: Next Generation Quantum Chemistry of Water in Acidic Zeolites |
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| 17.02.2022 |
Christopher Sheldon |
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| 03.02.2022 |
Spectroscopy Subgroup Meeting (with Asmis Group) |
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| 13.01.2022 |
Heilbronner-Hückel Lecture, Prof. Clémence Corminboeuf |
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| 13.01.2022 |
Group Meeting |
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| 06.01.2022 |
Dr. Wei Chen (Wuhan Institute of Physics and Mathematics) |
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| 17.12.2021 |
Fabian Berger |
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| 16.12.2021 |
Spectroscopy Subgroup Meeting (with Asmis Group) |
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| 30.11.2021 |
Christopher Sheldon |
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| 12.11.2021 |
Spectroscopy Subgroup Meeting (with Asmis Group) |
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| 09.11.2021 |
Stephen Leach - in persona - on invitation only (with Prof. Gagliardi) |
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Fabian Müller |
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| 02.11.2021 |
Prof. Dr. Dr. h.c. Joachim Sauer |
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| 02.11.2021 | Prof. Dr. Bettina Keller (FU Berlin) Kinetic Models from Molecular Simulations |
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| 28.10.2021 | Simon Ghysbrecht (Keller group, FU Berlin) Thermal Isomerization Rates in Retinal from Ab-Initio Molecular Dynamics Simulations |
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| 28.10.2021 | Nicole Mancini Quantum Chemical Ab-initio Prediction of Adsorption Isotherm of Water with a Metal-Organic-Framework |
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| 27.10.2021 | Winni Schwedland CO2 Adsorption on Fe-MOF-74 |
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| 22.10.2021 | Christopher Sheldon Literature Review: Metal Clusters as Mimics of the Surface: Chemisorption and Physisorption |
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| 14.10.2021 | Prof. Juergen Eckert, Texas Tech University QM:QM for Oxytetracycline in Montmorillonite Clay ?: drug delivery with controlled release |
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| 04.10.2021 | Spectroscopy Subgroup Meeting (with Asmis Group) | |
| 30.09.2021 | Virtual Group Meeting Status Quo? |
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| 17.09.2021 |
Henning Windeck |
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| 09.09.2021 |
Spectroscopy Subgroup Meeting (with Asmis Group) |
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| 17.08.2021 |
Thais Scott - in persona meeting on invitation |
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| 19.07.2021 |
Nicole Mancini - Sauer Subgroup |
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| 08.07.2021 |
Dr. Tobias Schäfer, Vienna University of Technology |
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Henning Windeck - Sauer Subgroup |
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| 24.06.2021 |
Dr. Lukáš Grajciar, Charles University |
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| 21.06.2021 |
Thais Scott special meeting - on invitation |
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| 21.06.2021 |
Spectroscopy Subgroup Meeting (with Asmis Group) Fabian Müller Fabian Berger |
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| 16.06.2021 |
Christopher Sheldon |
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| 14.06.2021 |
Prof. Véronique Van Speybroeck Pau Ferri Vicedo Fabian Berger |
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| 01.06.2021 | Group Meeting |
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| 12.05.2021 | Spectroscopy Subgroup Meeting (with Asmis Group) | |
| 06.05.2021 | Dr. Andrew Logsdail, Cardiff University Can multiscale atomistic modelling help realise green methanol-to-hydrocarbons catalysis? |
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| 05.05.2021 | Fabian Berger MD Simulations with Chemical Accuracy - Adsorption in Zeolites |
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| 28.04.2021 | Spectroscopy Subgroup Meeting (with Asmis Group) | |
| 23.04.2021 | Bestowal Ceremony of the Clara Immerwahr Award 2021 Awardees: Dr. Galimberti and Dr. Browne |
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| 15.04.2021 | Internal Meeting Documentation of calculations ("on invitation only") |
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| 13.04.2021 | Free Energy Subgroup Meeting Dr. Marcin Rybicki |
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| 07.04.2021 | Spectroscopy Subgroup Meeting (with Asmis Group) | |
| 18.03.2021 | Thais Scott Analytic Gradients for Compressed Multistate Pair-Density Functional Theory |
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| 17.03.2021 | Spectroscopy Subgroup Meeting (with Asmis Group) | |
| 11.03.2021 | Christopher Sheldon Alkane Adsorption on Pt(111): the Dispersion Interaction on Metal Surfaces |
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| 09.03.2021 | Spectroscopy Subgroup Meeting (with Asmis Group) Quo vadis? |
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| 04.03.2021 | Dr. Philipp Pleßow, KIT Theoretical investigation of reaction mechanisms for the catalytic conversion of methanol in H-SSZ-13 |
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| 04.03.2021 | Dr. Yake Li Structure and Reactivity of Ni–Doped Aluminum Oxide Cluster Cations NiAl2O4+ towards Methane |
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| 18.02.2021 | Christopher Sheldon Alkane Adsorption on Pt(111): the Dispersion Interaction on Metal Surfaces |
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| 11.02.2021 | Christopher Sheldon Modelling the Pt(111) surface with clusters in VASP |
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| 04.02.2021 | Stephen Leach Literature report: Closed shell low spin Fe(IV) oxo |
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| 28.01.2021 | Monika Gešvandtnerová, Comenius University Bratislava - Bučko Group Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable |
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| Fabian Berger, HU Berlin MD Simulations with Near MP2 Accuracy - Adsorption in Zeolites |
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| 21.01.2021 | Henning Windeck Hydration of the Acidic Zeolite H-MFI |
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| 14.01.2021 | Mei Zheng, Fuzhou University Theoretical investigations of carbon dioxide reduction and nitrogen fixation on silicon carbide and polymer carbon nitride |
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| 17.12.2020 | Dr. Kaido Sillar (Core Group Meeting) Adsorption sites in H-MFI |
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| 16.12.2020 | Fabian Müller PhD Defense: Theoretical Investigation and Structural Assignment of Small Metal Oxide Clusters |
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| 10.12.2020 | Free Energy Subgroup Meeting | |
| 09.12.2020 | Winni Schwedland Bachelor Defense: QM:QM Calculations for the Adsorption of Carbon Dioxide and Molecular Oxygen on the Fe-MOF-74 |
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| 02.12.2020 | Subgroup Meeting with Prof. Knut Asmis | |
| 01.12.2020 | Subgroup Meeting - Bachelor Topics | |
| 10.11.2020 | Award Ceremony - Deutsche Bunsen-Gesellschaft i.a. Bunsen-Denkmünze for Prof. Joachim Sauer |
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| 09.11.2020 | Free Energy Subgroup Meeting | |
| 05.11.2020 | Nicole Mancini DFT results for water adsorption on MOF |
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| 27.10.2020 | Subgroup Meeting with Prof. Knut Asmis | |
| 26.10.2020 | Seminar with Prof. Laura Gagliardi Stephen Leach and Henning Windeck |
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| 08.10.2020 | Christopher Sheldon Lateral interactions between methane on the Pt(111) surface |
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| 30.09.2020 | Prof. Dr. Joachim Sauer Interaction of water molecules with zeolites - Ideal Bronsted sites and beyond |
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| 24.09.2020 | Nicole Mancini DFT results for water adsorption on MOF |
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| 17.09.2020 |
Free Energy Subgroup Meeting (in persona) Marcin Rybicki |
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| 15.09.2020 |
Free Energy Subgroup Meeting (in persona) Fabian Berger and Dr. Daria Galimberti |
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| 10.09.2020 | Henning Windeck Multi-reference and DFT Calculations on CoAl2O4+ |
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| Stephen Leach CASSCF calculations on FeAl7O12+ |
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| 08.09.2020 | Welcome Meeting | |
| 25.06.2020 | Christopher Sheldon Converging CH4/Pt(111) adsorption energies using the Random Phase Approximation |
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| 30.04.2020 | Winni Schwedland Adsorption of O2 on Fe-MOF-74 - A Literature Review |
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| 14.04.2020 | Dr. Arpan Kundu Activation of Mg-MOF-74 - Methanol water exchange at Mg2+ site |
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02.04.2020 |
Nicole Mancini Water in MOFs - Literature Survey |
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| 24.03.2020 | Stephen Leach CASSCF calculations on FeAl7O12+ |
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| 03.03.2020 | Nicole Mancini Transition States in the Asymmetric Intramolecular-Aldol condensation, mediated by Amino Acid, for the synthesis of a new bicyclo-carbaldehyde |
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| 13.02.2020 | Christopher Sheldon RPA and DFT on Platinum surfaces |
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| 06.02.2020 | Dr. Daria Galimberti DFT-MD & Vibrational Spectroscopy for inhomogeneous materials: state-of-the-art and future developments with Graph Theory |
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| 30.01.2020 | Fabian Berger MP2:PBE+D2 MD Simulations - Investigation of Alkane Adsorption in H-MFI and H-FAU |
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| 22.01.2020 |
Claudio Greco, Università degli Studi di Milano-Bicocca |
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| 20.01.2020 |
A Colloquium on the Occasion of the 60th Birthday of Prof. Dr. Claudia Draxl |
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| 16.01.2020 | Fabian Berger Literature Seminar - Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules |
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| 08.01.2020 | Fabian Müller Alternatives to MRCI: Dynamic Correlation through NEVPT2 and MC-PDFT |
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| 19.12.2019 | Dr. Mariana Rossi, Fritz-Haber-Institut Approximate quantum dynamics based on the path-integral formalism: recent developments and applications |
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| 10.12.2019 |
Prof. Dr. Frances M. Ross, Massachusetts Institute of Technology |
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| 10.12.2019 | Stephen Leach TM-oxo in Al oxide cationic cluster, M = Fe, Co |
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| 09.12.2019 |
Dr. Joachim Paier Machine Learning in der computergestützten Chemie ‐ Von der Entwicklung neuer Dichtefunktionale bis zur Vorhersage katalytischer Aktivitäten |
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| 27.11.2019 | Fabian Müller Relativistic Vibronic Coupling in the 2Δ/3Δ States of FeO2-/0 |
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| 21.11.2019 | Marcel Hülsberg, TU Berlin High-Throughput Thermal Conductivity Calculations in Complex IV-VI Materials |
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| 08.11.2019 | Dr. GiovanniMaria Piccini, ETH Zürich Effiecient and Accurate Sampling of Reactive Events |
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| 22.10.2019 | Fabian Berger MP2:PBE+D2 MD Simulations |
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| 17.10.2019 | Christopher Sheldon RPA on Platinum Surfaces and Towards Clusters |
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| 14.-15.10.2019 |
Symposium in Honor of Hajo Freund and Joachim Sauer |
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| 11.09.2019 | Daria Galimberti Anharmonic Vibrations from MD simulations |
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| 20.08.2019 | Henning Windeck Bachelor Defense: Quantum Chemical Calculations on Selected MixedMetal Oxide Clusters - Structure and Reactivity |
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| 09.07.2019 | Dr. Florian Bischoff Habilitationsvortrag: Relativistik |
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| Seminar: Computational Chemistry
Prof. Gianfranco Pacchioni, Università degli Studi di Milano-Bicocca |
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| Hannes Borchert Bachelor Defense |
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| 20.06.2019 | Seminar: Computational Chemistry
Prof. Dr. Joachim Sauer |
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| 18.06.2019 | Seminar: Computational Chemistry
Prof. Dr. Joachim Sauer |
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| 13.06.2019 | Seminar: Computational Chemistry
Student presentations |
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| 11.06.2019 | Seminar: Computational Chemistry
Prof. Dr. Joachim Sauer |
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| 06.06.2019 |
Seminar: Computational Chemistry Fabian Berger -Probing Active Sites & Dispersion Contribution to Intrinsic Barriers |
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| 04.06.2019 |
Seminar: Computational Chemistry Prof. Dr. Joachim Sauer |
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| 28.05.2019 |
Seminar: Computational Chemistry Stephen Leach |
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Seminar: Computational Chemistry Christopher Sheldon |
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| 27.05.2019 |
Prof. Laura Gagliardi, University of Minnesota Theoretical modeling of transition metal and actinide chemistry |
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| 23.05.2019 | Seminar: Computational Chemistry
Dr. Marcin Rybicki Statistical Thermodynamics & Transition State Theory |
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| 21.05.2019 |
Seminar: Computational Chemistry Prof. Dr. Joachim Sauer |
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| 16.05.2019 |
Seminar: Computational Chemistry
Daria Galimberti, PhD, Université d'Evry Val d'Essonne, LAMBE
DFT-MD simulations & vibrational spectroscopy |
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| 14.05.2019 |
Seminar: Computational Chemistry Dr. Joachim Paier |
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| 09.05.2019 |
Seminar: Computational Chemistry Dr. Joachim Paier |
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| 07.05.2019 |
Seminar: Computational Chemistry J. Prof. Dr. Bettina Keller, FU Berlin |
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| 02.05.2019 |
Seminar: Computational Chemistry Christopher Sheldon |
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| Fabian Müller Multi-reference benchmark for the FeAl2O4+ cation |
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| 30.04.2019 |
Seminar: Computational Chemistry Dr. Joachim Paier |
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| 25.04.2019 |
Seminar: Computational Chemistry Prof. Dr. Joachim Sauer |
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| 23.04.2019 |
Seminar: Computational Chemistry Dr. Joachim Paier |
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| 18.04.2019 |
Seminar: Computational Chemistry Dr. Joachim Paier |
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| 16.04.2019 | Prof. Laura Gagliardi, University of Minnesota Practical aspects of multi-reference calculations |
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| 28.03.2019 | Dr. Xiaoke Li Partial Oxidation of Methanol on the Fe3O4(111) Surface studied by DFT |
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| Christopher Sheldon Modelling CH4/Pt(111) adsorption using RPA |
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| 26.03.2019 | Internal group meeting | |
| 21.03.2019 | Prof. Qinghua Ren, Shanghai University Stabilities of C3-C5 Alkoxide Species inside H-FER Zeolite – Ab Initio Studies |
|
| Dr. Marcin Rybicki Acidic Catalysis over Zeolites - Pore Size Effects |
||
| 19.03.2019 | Internal group meeting | |
| 14.03.2019 | Malte Schwitzkowski Bachelor Defense |
|
| 07.02.2019 |
Fabian Berger - A Literature Comparison |
|
| 07.02.2019 | Dr. Maristella Alessio Hybrid QM:QM Method for Alkane Monolayers on MgO(001) |
|
| 22.01.2019 |
Institute Colloquium: Prof. Dr. Piero Ugliengo, University of Torino |
|
| 16.01.2019 |
Prof. Laura Gagliardi, University of Minnesota Inorganometallic Catalyst Design |
|
| 14.01.2019 |
Dr. Peter Gölitz, Angewandte Chemie This manuscript must either be drastically reduced or fully oxidized — scientific publishing from 1980 - 2030 |
|
| 11.01.2019 | Stephen Leach Iron-oxo in Aluminium Oxide Cationic Cluster |
|
| 08.01.2019 | Prof. Laura Gagliardi, University of Minnesota New developments in multi-reference methods |
|
| 07.12.2018 |
Prof. Dr. Michele Parrinello, ETH Zürich |
|
| 06.12.2018 | Dr. GiovanniMaria Piccini, ETH Zürich Enhancing Fluctuations along Kinetic Bottlenecks |
|
| 04.12.2018 | Dr. Arpan Kundu Mean-field model for predicting co-adsorption isotherms for gas mixtures from pure gas isotherms in metal-organic frameworks |
|
| 03.12.2018 | Xiaoke Li PhD Defense: The Fe3O4(111) surface-structure and reactivity studied by density functional theory |
|
| 27.11.2018 | Christopher Sheldon Alkane Adsorption on the Pt(111) Surface |
|
| 22.11.2018 | Fabian Müller Vibronic Coupling in Linear Molecules: Going beyond the Born-Oppenheimer Approximation |
|
| 13.11.2018 | Prof. Dr. Lorenzo Maschio, University of Torino Crystal17: a modern tool for the ab initio study of crystalline solids. Recent developments and perspectives. |
|
| 07.11.2018 | Dr. Daniel Kats, MPI for solid state research The Taming of the Shrewish Electron Correlation in Large Systems |
|
| 01.11.2018 | Prof. Dr. Joachim Sauer A New Mechanism for the Oxidative Coupling of Methane - Experiment and Theory in Concert |
|
| 18.10.2018 | Dr. Qinghua Ren, Shanghai University First-principle calculations of M-doped VO2 for thermochromic energy-saving materials |
|
| 12.10.2018 | Christopher Sheldon Literature Review - Dispersion Corrections |
|
| 27.09.2018 | Fabian Berger Cracking Reaction of Alkanes in H-MFI: Propane to n-Hexane and All Isomers |
|
| 07.09.2018 | Xiaoke Li Hydride Formation on the reduced CeO2(111) surface |
|
| 06.09.2018 | Marcel John Update on the DLPNO-CCSD(T) results of CO/CPO-27-Mg and discussion of the potential of combining the incremental scheme with other local correlation methods |
|
| 30.08.2018 | Christopher Sheldon Internal Meeting |
|
| 16.08.2018 | Thomas Mullan, Usvyat group Water formation on a ruthenium surface in confined space |
|
| 25.07.2018 | Jakob Kottmann PhD Defense: Coupled-Cluster in Real Space:CC2 Correlation and Excitation Energies using Multiresolution Analysis |
|
| 19.07.2018 | Project meeting Freund-Usvyat-Sauer on reactivity of silica films | |
| 05.07.2018 | Christopher Sheldon Introducing myself |
|
| Dr. Marcin Rybicki Alkane Adsorption over Zeolites - Static vs. Dynamic Approach |
||
| 12.06.2018 | Maristella Alessio PhD Defense: Hybrid QM:QM Methods for Extended Periodic Systems |
|
| Roman Ovcharenko PhD Defense: Interaction of Water with the Fe2O3(0001) Surface |
||
| 07.06.2018 | Stephen Leach Mono-iron in cationic cluster of aluminium oxide. Structure, frequencies and Fe characterisation. |
|
| 31.05.2018 | Maristella Alessio Defense Rehearsal: Hybrid QM:QM Methods for Extended Periodic Systems |
|
| 03.05.2018 | Fabian Berger The Energetic Span Model |
|
| 26.04.2018 | Roman Ovcharenko Defense Rehearsal: Interaction of Water with the Fe2O3(0001) Surface |
|
| 25.04.2018 | Arpan Kundu PhD Defense |
|
| 24.04.2018 |
Prof. Dr. Berend Smit The Materials Genome in Action: understanding the mechanical properties of metal organic frameworks |
|
| 19.04.2018 | Arpan Kundu Defence Rehearsal |
|
| 29.03.2018 | Maristella Alessio Hybrid QM:QM Method: H2O on MgO(001) |
|
| Arpan Kundu Defence Rehearsal |
||
| 22.02.2018 | Fabian Berger Propane Cracking - Density Functional Influence on Structures & Approaches to Tackle the Anharmonicity |
|
| Fabian Müller Mixed Aluminium Iron Oxide-Clusters: Structures and Vibrations |
||
| 20.02.2018 |
Kersti Hermansson Multiscale modelling of metal oxide-water interfaces |
|
| 15.02.2018 | Dr. Marcin Rybicki Accurate ab-initio Description of Alkane Adsorption - Consequences for Zeolite Catalysis |
|
| 01.02.2018 | Roman Ovcharenko The study of a water adsorption on the Fe2O3(0001) surface at the high coverage regime |
|
| Xiaoke Li Density Functional Theory Study of H2O Adsorption on the Fe3O4 (111) surface |
||
| 04.01.2018 | Arpan Kundu Effect of adsorbate-adsorbate lateral interaction on pure and mixed gasadsorption |
|
| 14.12.2017 | Prof. Arnaud Travert (Laboratoire Catalyse et Spectrochimie, Caen) Monomolecular cracking of light alkanes over zeolites: In the search of the reactant state |
|
| Dr. Shashikant Kadam (Charles University Centre of Advanced Materials (CUCAM), Prague) Operando FTIR study of ethanol dehydration over 2D (nanosheetsof MFI) vs 3D MFI Zeolites |
||
| 12.12.2017 | Christopher Penschke Methanol oxidation at vanadium oxide monolayers on CeO2(111) |
|
| 11.12.2017 | GiovanniMaria Piccini Enhancing Fluctuations in Chemical Reactions |
|
| Florian Rehak Master thesis defence |
||
| 16.11.2017 | Marcel John Progress report |
|
| 19.10.2017 | Maristella Alessio Multi-level hybrid QM:QM methods for extended periodic systems |
|
| 11.10.2017 | Fabian Müller Multireference calculations on FeO2- |
|
| Prof. Laura Gagliardi (University of Minnesota) Multireference methods for excited states and transition metal compounds |
||
| 04.09.2017 | Fabian Berger Master Thesis Defense |
|
| 24.08.2017 | Open | |
| 17.08.2017 | Stephen Leach Progress report |
|
| 01.06.2017 | Dr. Mercedes Boronat (Instituto de Tecnología Química, Universitat Politècnica de València, CSIC) Contributions of DFT modelling to heterogeneous catalysis: oxidation reactions with CeO2 nanoparticles and metal clusters |
|
| Estefi Fernandez (Instituto de Tecnología Química, Universitat Politècnica de València, CSIC) DFT studies on ceria and alumina supported Cu clusters |
||
| 31.05.2017 | Prof. Snurr (Northwestern University) Thermodynamic and Process-Level Modeling of Adsorption Processes |
|
| 16.05.2017 | Christopher Penschke PhD Defense (Raum 1'15 NEW 14) |
|
| 04.05.2017 | Christopher Penschke Rehearsal PhD Defense |
|
| 23.03.2017 | Dr. Marcin Rybicki Unknown |
|
| Estefi Fernandez Unknown |
||
| 16.03.2017 | Dr. Kaido Sillar Ab initio isotherms for zeolites |
|
| Arpan Kundu Non-ideality of adsorbed gas mixtures in Mg2+ sites of CPO-27-Mg |
||
| 09.03.2017 | Stephen Leach A literature review on the method by Nachtigall et al. : Predicting CCSD(T) level stretching frequencies of molecular probes inside zeolites |
|
| 09.02.2017 | Roman Ovcharenko Unknown |
|
| Dr. Brian Solis Surface Dynamics of CO2 on CaO(001) Part 2: Low Coverage Adsorption |
||
| 02.02.2017 | Thomas Kropp Active Sites for the Methanol Oxidation at Ceria |
|
| 19.01.2017 | Marc Reimann Verteidigung Masterarbeit |
|
| 12.01.2017 | Fabian Müller Structures and Vibrations of Hydrated FexOy+-Clusters |
|
| 08.12.2016 | Maristella Alessio Unknown |
|
| Dr. Joachim Paier Understanding Transition Metal Oxides at the Atomic Level: Past, Present, Future |
||
| 17.11.2016 | Christopher Penschke Methanol oxidation on the VO2 ML on CeO2(111) |
|
| 27.10.2016 | Arpan Kundu Activation of Mg-MOF-74: Solvent exchange at Mg2+ site |
|
| Matthias Baldofski Cake and Coffee |
||
| 26.10.2016 | Prof. Naonubi Katada (Tottori University) Acid Catalysis by Zeolites and Aluminosilicates |
|
| 15.09.2016 | Dr. Marcin Rybicki Proton Exchange of Alkanes over MFI Zeolite |
|
| 25.08.2016 | Dr. Itziar Goikoetxea Interaction of water with silicates: Results update |
|
| 14.07.2016 | Marcel John Unknown |
|
| Dr. Brian Solis Surface Dynamics of CO2 on CaO(001) Part 1: Low Coverage Adsorption |
||
| 13.07.2016 | GiovanniMaria Piccini Fischer-Nernst award ceremony |
|
| 08.07.2016 | Dr. Milan Oncak Elementary Reactions on Hydrated MgO, CaO, SrO(001) Surfaces |
|
| 07.07.2016 | Roman Ovcharenko Unknown |
|
| 06.07.2016 | Stefano Fabris Modelling the structure and reactivity of ceria electrodes from ideal to realistic reaction environments |
|
| 04.07.2016 | Thomas Kropp (NEW 14 1'15) PhD Defence |
|
| 30.06.2016 | Stephen Leach A Computational Study of Iodine Adsorption in Metal Organic Framework ZIF-8 |
|
| 19.05.2016 | QM/QM: Anharmonicity discussion meeting (voluntary) | |
| 12.05.2016 | Fabian Müller The FeO2 Anion -- Electronic States and Structures |
|
| 28.04.2016 | Jakob Kottmann Basis Set Independent CC2 |
|
| 21.04.2016 | Thomas Kropp Reduction and Re-oxidation of Ceria Surface |
|
| Dr. Joachim Paier Coffee and Cake |
||
| 07.04.2016 | Dr. Florian Bischoff Unknown |
|
| 10.03.2016 | Christopher Penschke Reactivity overview of vanadia/ceria |
|
| 08.03.2016 | Radosław Włodarczyk Al-Silica structure revised |
|
| 03.03.2016 | Matthias Baldofski OCM meeting |
|
| Arpan Kundu In silico separation of gas mixtures: How far are we? |
||
| 19.02.2016 | XiaoKe Li Unknown |
|
| 28.01.2016 | Maristella Alessio Periodic Hybrid Many-Body (HMB) Method. QM/MBCP(2)-CBS:QM |
|
| Marcel John Unknown |
||
| 21.01.2016 | Dr. Marcin Rybicki How to Assess The Acidity of Zeolites? |
|
| 14.01.2016 | Dr. Brian Solis All the things it’s not: Unraveling the surface-IR spectrum of CO2 on CaO(001) |
|
| Dr. Itziar Goikoetxea Hydroxylation of a silicate film |
||
| 17.12.2015 | Internal Meeting Svelle group | |
| 15.12.2015 | Internal Meeting QM/QM-Anharm group | |
| 11.12.2015 | Mark Dittner (Christian-Albrechts-University)
OGOLEM: Evolutionary-Algorithm-Based Framework for Optimizations in Computational Chemistry
|
|
| 08.12.2015 | Internal Meeting QM/QM-Anharm group | |
| 04.12.2015 | Andrzej Niedziela PhD Defence |
|
| 03.12.2015 | Dr. Milan Oncak Dissolution of Hydrated MO(001) (M = Mg, Ca, Sr) Surfaces |
|
| Thomas Kropp Methanol Adsorption at Ceria Surfaces: Investigating the Structure-Infrared Relationship |
||
| 30.11.2015 | Andrzej Niedziela Rehearsal PhD Defense |
|
| 24.11.2015 | Internal Meeting QM/QM-Anharm group | |
| 13.11.2015 | Internal Meeting QM/QM-Anharm group | |
| 12.11.2015 | Dr. Xiaowei Song (FHI) Unknown |
|
| Dr. Florian Bischoff Unknown |
||
| 27.10.2015 | Internal Meeting QM/QM-Anharm group | |
| 20.10.2015 | Internal Meeting QM/QM-Anharm group | |
| 15.10.2015 | Edith Flanigen Award Ceremony Erwin Schrödinger-Zentrum, Conference room 0'119 |
|
| 07.10.2015 | Jakob Kottmann Regularized Coupled-Cluster |
|
| 02.10.2015 | Robin Moerer Bachelorverteidigung Dichtefunktional-Untersuchungen an der Cerdioxid(110)-Oberfläche |
|
| Ernst-Christian Flach Bachelorverteidigung Quantenchemische Hybridmethoden und deren Anwendung auf Molekül-Oberflächen-Wechselwirkungen |
||
| 01.10.2015 | GiovanniMaria Piccini Ab Initio Chemical Kinetics of the MTO Process |
|
| Internal Meeting QM/QM-Anharm group | ||
| 10.09.2015 | Radosław Włodarczyk Special literature Seminar |
|
| Roman Ovcharenko Computational Scheme for X-ray Emission/Adsorption Spectra Calculation Within PAW Method |
||
| 09.07.2015 | Leo Kommissarov Bachelorverteidigung |
|
| Florian Rehak Bachelorverteidigung |
||
| 02.07.2015 | Fabian Müller Unknown |
|
| Matthias Baldofski A Microkinetic Model for the Oxidative Coupling of Methane |
||
| 25.06.2015 | XiaoKe Li Analysis of H2O@Fe3O4: Energy and IR spectroscopy |
|
| Frank Fischer Coffee & Cake |
||
| 18.06.2015 | Arpan Kundu Constrained lattice gas model for meta-stable adsorption sites (II) |
|
| Christopher Penschke Reactivity of the vanadium oxide monolayer on CeO2(111) |
||
| 28.05.2015 | Prof. Dr. R. Ahlrichs Verleihung des Ehrendoktorats der Humboldt-Universität |
|
| 21.05.2015 | Dr. Marcin Rybicki Characterisation of Zeolites' Acidity - Theoretical Approach |
|
| Marcel John Implementation of the method of increments for clusters and periodic systems in MonaLisa |
||
| 20.05.2015 | Richard Jana Structure and properties of alumina / zirconia solid solutions |
|
| 06.05.2015 | Radosław Włodarczyk PhD defense (Schroedinger-Zentrum R' 0'119) |
|
| 30.04.2015 | Roman Ovcharenko Hematite Surface Treating Within DFT+U Approach / Computational Scheme for X-ray Emission/Adsorption Spectra Calculation Within PAW Method |
|
| 28.04.2015 | Dr. Brian Solis Calculations of CO2 Adsorption on Clean CaO(100) Surfaces |
|
| 24.04.2015 | Dr. Milan Oncak Ab initio Investigation of the Water/MgO(001) Interface |
|
| Itziar Goikoetxea Hydration and hydroxylation of a silica bilayer and pure silica chabazite |
||
| 23.04.2015 | GiovanniMaria Piccini PhD defense |
|
| 16.04.2015 | Marissa Weichman High-Resolution Photoelectron Imaging of Cold Metal Oxide Cluster Anions |
|
| 02.04.2015 | Thomas Kropp Water at the Ceria (111) Surface |
|
| Maristella Alessio Results update on QM:QM and future prospects |
||
| 12.03.2015 | Fabian Müller Verteidigung Masterarbeit (Hörsaal 1'15; NEW 14) |
|
| Jakob Kottmann Real space representation of excited states |
||
| 05.03.2015 | Christopher Penschke Vanadium oxides on CeO2(111): Exploring the phase space |
|
| Itziar Goikoetxea Unknown |
||
| 25.02.2015 | Arpan Kundu Constrained lattice gas model to treat meta-stable adsorption sites on surface |
|
| GiovanniMaria Piccini Rehearsal Ph.D Thesis |
||
| 29.01.2015 | Dr. Florian Bischoff Kuchen |
|
| Dr. Joachim Paier The structure of V2O3(0001) surfaces revisited |
||
| 15.01.2015 | XiaoKe Li Analysis of H2O@Fe3O4 (111) |
|
| Marcel John Implementation of the method of increments for clusters and periodic systems in MonaLisa |
||
| 13.01.2015 | Dr. Marcin Rybicki Characterisation of the Surface Acidity of Zeolites Nanosheets |
|
| Dr. Milan Oncak Interaction of Water with Metal Oxide Surfaces II: Magnesium Oxide and Beyond |
||
| 18.12.2014 | Dr. Brian Solis CO2 Adsorption on CaO(100): Structures and Frequencies Calculated with the Periodic Electrostatic Embedding Cluster Method |
|
| 11.12.14 | Prof. Dr. Nora de Leeuw (UCL) Computer-aided design of sulphide catalysts for CO2 conversion (Erwin-Schroedinger-Zentrum, Lecture Hall 0'310) |
|
| 10.12.2014 | Gerhard Ertl Lecture - Prof. R. Catlow (UCL) Computer modelling as a tool in surface and catalytic science |
|
| 04.12.2014 | Dr. Elena Voloshina Unknown |
|
| Roman Ovcharenko Unknown |
||
| 20.11.2014 | Dr. Michel Dupuis Computational Characterization in Photocatalysis and Molecular Electrocatalysis |
|
| 18.11.2014 | Daniel Hollas (ICT Prague) Efficient modelling of quantum nuclear effects using Path Integral MD and quantum thermostat |
|
| 13.11.2014 | Jakob Kottmann Rehearsal Master Thesis Defence |
|
| 10.11.2014 | Karolina Kwapien Structural and mechanistic studies of water oxidation catalyzed by cobalt oxide nanoparticles |
|
| 23.10.2014 | Matthias Baldofski Oxidative Coupling of methane - A Micro-kinetic Model |
|
| Itziar Goikoetxea Hydroxylation of a metal-supported single-layer silica |
||
| 16.10.2014 | Maristella Alessio MonaLisa program and test cases |
|
| 15.10.2014 | Fabian Berger Bachelorverteidigung |
|
| Tim Küllmey Bachelorverteidigung |
||
| 02.10.2014 | Thomas Kropp Transition State Search Algorithms and the Implementation of a Scaled Hypersphere Search in VASP |
|
| Christopher Penschke Towards the vanadium oxide monolayer on CeO2 (111) |
||
| 30.09.2014 | Marc Reimann Bachelorverteidigung |
|
| Irina Akhmetova Bachelorverteidigung |
||
| 25.09.2014 | GiovanniMaria Piccini Adsorption of Methane, Ethane and Propane in H-CHA - Ab Initio Theory and Experiment |
|
| Frank Fischer A Surface Science Model for the inner Surfaces of Zeolites |
||
| 04.09.2014 | Dr. Florian Bischoff Regularizing singularities in electronic structure calculations |
|
| 21.08.2014 | Arpan Kundu ICMS Bangalore Rehearsal |
|
| Thomas Kropp Regarding the Selectivity in Methanol Oxidation at Ceria (111) and (100) Surfaces |
||
| 17.07.2014 | XiaoKe Li Unknown |
|
| 10.07.2014 | Dr. Milan Oncak Interaction of Water with MgO Surfaces |
|
| Dr. Marcin Rybicki Dielectric Screening in 2D Systems: Implications for the Acidity of 2D Zeolites |
||
|
08.07.2014 Dienstag!! |
Prof. Malgorzata M Szczesniak (Oakland University) In search for elusive functional for noncovalent interactions |
|
|
26.06.2014 Lecture Hall 0'05 |
Prof. Michele Parinello (ETH Zuerich) Molecular Dynamics Simulation of Nucleation and Growth of Crystals from Solution |
|
| 25.062014 Mittwoch!! | Matthias Baldofski Rehearsal ICTAC 15th |
|
| Fabian Mueller Report Masterarbeit |
||
| Jakob Kottmann Report Masterarbeit |
||
| 24.06.2014 | Joerg-Ruediger Hill Unknown |
|
| 19.06.2014 | Itziar Goikoetxea Hydration and hydrolysis of two-dimensional zeolites |
|
| 12.06.2014 | Christopher Penschke Concluding the Au/CeO2 project: Influence of the electronic structure |
|
| 22.05.2014 | Marius-Christian Silaghi Ab initio molecular modelling of the dealumination mechanisms of relevant zeolite frameworks |
|
| 15.05.2014 | Ph.D. Hendrik Bluhm Heterogeneous chemistry of surfaces under ambient relative humidity |
|
| 08.05.2014 | Maristella Alessio MonaLisa Program: Hybrid QM:QM Method and Multi-PES |
|
| Marcel John Comparison of different automated implementations of the |
||
| 24.04.2014 | Prof. Andrzej Sokalski Towards rational design of biocatalysts |
|
| 10.04.2014 | Sebastian Wahl Forschungsbericht |
|
| Fabian Mueller Forschungsbericht |
||
| 27.03.2014 | Frank Fischer Al-substituted Silica Bilayers on Ru(0001) |
|
| 20.03.2014 | Dr. Joachim Paier Working on the seam between confined and extended systems |
|
| 13.03.2014 | Arpan Kundu An ab-inition lattice model to predict adsorption isotherm of gas mixture in Mg-MOF-74 |
|
| 28.02.2014 | Prof. Robin Grimes (Imperial College London) Atomic scale simulation in the service of nuclear materials |
|
| 20.02.2014 | XiaoKe Li Density functional theory study of H2O adsorption and decomposition on Fe3O4 : the first step Bulk |
|
| Matthias Baldofski Oxidative Coupling of Methane |
||
| 11.02.2014 | Dr. Christoph Jacob Subsystem and Embedding Methods for Quantum Chemistry |
|
|
Itziar Goikoetxea Unknown |
|
| GiovanniMaria Piccini Anharmonic Corrections using Internal Coordinates |
||
| 30.01.2014 | Thomas Kropp Differences in Reactivity between VO2 Monomer and |
|
| Dr. Milan Oncak On the Way to Modeling of OCM Reaction |
||
| 13.01.2014 | Andrzej Niedziela Ph.D. Review - Methane, Ethane and Propane at the MgO(001) surface (latest update) |
|
| Dr. Marcin Rybicki The Acidity of the Two-Dimensional Zeolites |
||
| 19.12.2013 | Dr. Florian Bischoff, Dr. Marcin Rybicki, Maristella Alessio MM/QM and QM/QM calculations |
|
| Christopher Penschke Titration of Ce3+ ions in the CeO2(111) surface by Au ad-atoms |
||
| 21.11.2013 | Dr. Elena Voloshina First multi-reference correlation treatment of bulk metals |
|
| Frank Fischer Ti-substituted Silica Bilayers |
||
| 14.11.2013 | Dr. Jin Wen (Academy of Sciences, Czech Republic) Theoretical studies of the self-assembly by using quantum mechanics and molecular mechanics models |
|
| 12.11.2013 |
Dr. Andreas Grüneis |
|
| 7.11.2013 | Prof. Schlögl (FHI) Oxidative Coupling of Methane |
|
| 22.10.2013 | Dennis Grunow Hydratation von Aluminiumoxid-Clustern in der Gasphase |
|
| 17.10.2013 | Simon Gückel Adsorptions of small molecules (CH4, N2) on CPO-27-Mg |
|
| Radosław Włodarczyk Cake |
||
| 10.10.2013 | Matthias Baldofski Oxidative Coupling of methane - Oxygen activation |
|
| GiovanniMaria Piccini Quantum chemical free energies: structure optimization and vibrational frequencies in normal modes |
||
| 29.08.2013 | XiaoKe Li Unknown |
|
| 15.08.2013 | Simon Gückel and Arpan Kundu Adsorptions of small molecules (CH4, CO, O2) on CPO-27-Mg |
|
| Maristella Alessio Unknown |
||
| 14.08.2013 | Itziar Goikoetxea Does N2 adsoprtion increase on strained Fe monolayers? |
|
| 11.07.2013 | Thomas Kropp Oxidative Dehydrogenation of Methanol at VO2·CeO2(111) |
|
| 10.07.2013 | Prof. Dr. Angel Rubio Static and time-dependent density-functional schemes for bond-breaking and bond formation, correlation effects including Mott insulators |
|
| 04.07.2013 | Dr. Marcin Rybicki Absolute acidities of two-dimensional zeolites - QM/MM approach |
|
| Andrzej Niedziela and Maristella Alessio "VASP/CRYSTAL benchmarking - preliminary results"? |
||
| 03.07.2013 | Brian Solis "Cobaloxime Hydrogen Evolution Electrocatalysts: Mechanism and Design" |
|
| 27.06.2013 | Dr. Florian Bischoff Computing correlation energies with controlled precision: Numerical MP2 energies of small molecules. |
|
| Dr. Milan Oncak Modeling of Solid Oxide Catalysts under Reaction Conditions: MgO/Mg(OH)2 Surfaces and the Oxidative Coupling of Methane |
||
| 20.06.2013 | Dr. Olga Syzgantseva Some aspects of quantum and molecular modelling in real systems |
|
| 28.05.2013 | Prof. Laura Gagliardi Multireference methods for strongly correlated molecular systems |
|
| 23.05.2013 | Dr. Elena Voloshina Adsorption of water on the (0001) surfaces of hematite and corundum (First results) |
|
| Frank Fischer Unknow |
||
| 02.05.2013 | Radosław Włodarczyk Ultrathin crystalline Fe-silicate film |
|
| GiovanniMaria Piccini IMPRS Rehearsal |
||
| 25.04.2013 | Christopher Penschke Unknown |
|
| 22.03.2013 | Thomas Kropp Verteidigung Diplomarbeit |
|
| 11.03.2013 | Matthias Baldofski Rehearsal Talk Weimar |
|
| 07.03.2013 | Maristella Alessio Accurate adsorption energies: Hybrid QM:QM method |
|
| Thomas Kropp VO2 Migration on the CeO2(111) Surface |
||
| 28.02.2013 | Arpan Kundu A Lattice Model to study adsorption of small molecules on CPO-27-M (M=Mg,Ni,Co) MOF |
|
| 28.02.2013 | Matthias Baldofski Activation of O2 on Mo-doped CaO and MgO surfaces |
|
| 31.01.2013 | Pasquale Pavone Lattice Dynamics: From the Roots to Modern Methods |
|
| 24.01.2013 | Andrzej Niedziela Unknown |
|
| 11.01.2013 | Dr. Joachim Friedrich (TU Chemnitz) The Incremental Scheme for CCSD(T)(F12) Calculations |
|
| 10.01.2013 | Bess Vlaisavljevich (University of Minnesota) Calculations of Ligand K-edge X-ray Absorption Spectra via Multiconfigurational Methods |
|
| 17.12.2012 | Dr. Anna Krylov (University of Southern California) Unknown |
|
| 13.12.2012 | Milan Oncak (ICT Prag) Modeling the UV Absorption and Photoelectron Spectra: From the Gas Phase to the Solvent |
|
| 06.12.2012 | Prof. Dr. Angelos Michaelidas (UCL) Towards accurate and reliable simulations of physical and chemical processes at surfaces |
|
| 22.11.2012 | Dr. Florian Bischoff R12-Theory |
|
| 01.11.2012 | Frank Fischer Adsorption on 2D zeolites |
|
| 29.10.2012 | Dr. Claudio Greco Report about UNICAT activities |
|
| 25.10.2012 | Dr. Joachim Paier The RPA approximation applied to ceria |
|
| 18.10.2012 | Christoph Bannwarth (RWTH Aachen) Charge-transfer transitions in polypeptide helices and their effect on circular dichroism: A semi-empirical approach |
|
| 11.10.2012 | Stefan Klinkusch (Universität Potsdam) Laser-driven electron dynamics in molecules using time-dependent configuration interaction methods |
|
| 11.10.2012 | Marcin Rybicki (Lodz University of Technology) Enzymatic Dioxygenation of Nitrobenzene. CPMD Studies |
|
| 04.10.2012 | Radosław Włodarczyk Silica - a small review |
|
| 14.09.2012 | Asbjörn Burow (UC Irvine) Analytic Energy Gradients within the Random Phase Approximation |
|
| 14.09.2012 | Maristella Alessio Dispersion correction to DFT methods as applied to crystalline solids |
|
| 14.09.2012 | Fabian Müller Verteidigung der Bachelorarbeit |
|
| 6.09.2012 | GiovanniMaria Piccini Geometric Optimization in Normal Coordinates |
|
| 6.09.2012 | Christian Tuma HLRN |
|
| 6.09.2012 | Karol M. Langner (Universiteit Leiden) Intermolecular interactions in intercalated nucleic acids (and other problems) |
|
| 30.08.2012 | Tony Maier Unknown |
|
| Christopher Penschke Gold ad-atoms on CeO2(111) and CeO2-x(111) - Preliminary Results |
||
| 28.08.2012 | Thorsten Kerber Dissertation |
|
| 16.08.2012 | Matthias Baldofski First steps towards a micro-kinetic model |
|
| 19.07.2012 | Dr. Jadranka Dokic Unknown |
|
| 21.06.2012 | Dr. Florian Bischoff Update on MRA |
|
| Thomas Kropp Bericht Forschungspraktikum |
||
| 14.06.2012 | Dr. Daniel Boese Accurate Adsorption Energies for Small Molecules on Magnesium Oxide [MgO(001)] Surfaces: Final Answers. |
|
| Frank Fischer Adsorption on 2D Zeolites |
||
| 01.06.2012 | Tony Maier Verteidigung Diplomarbeit |
|
| 31.05.2012 | GiovanniMaria Piccini "Low Frequency Modes in Zeolites" |
|
| Dr. Joachim Paier Near-surface oxygen defects in CeO2(111) |
||
| 24.05.2012 | Christopher Penschke Verteidigung Diplomarbeit |
|
| 18.05.2012 | Andrzej Niedziela "Hydrocarbons @ MgO(001)-- GA investigation" |
|
| 10.05.2012 | Prof. Paul S. Bagus "New Understandings of Bonding in Oxides From the Theoretical Analysis of XPS" |
|
| 26.04.2012 | Dr. Annette Trunschke MgO as model catalyst in oxidative coupling of methane |
|
| Matthias Baldofski OCM: Adsorbtion of atomic and molecular oxygen and CH4 activation |
||
| 12.03.2012 | Sebastian Frank "Molecular Switching and Orbital Polarizabilities" |
|
| 01.03.2012 | Sabrina Sicolo, Ph. D. Interaction of CO with F-centers at MgO (100) |
|
| Karolina Kwapień Unknown |
||
| 22.02.2012 | Torsten Kerber "Application of PBE+D + ΔMP2 method to the H-FER + C4H8 system." |
|
| 17.02.2012 | Christopher Penschke Zwischenbericht Diplomarbeit |
|
| Tony Maier Zwischenbericht Diplomarbeit |
||
| 16.02.2012 | Dr. Bucko "Role of entropy in alkane conversion reactions catalyzed by acidic zeolites: Ab initio study." |
|
| 15.02.2012 | Frank Fischer "2-dimensional Zeolites (together with R. Wlodarczyk)" |
|
| 09.02.2012 | Dr. Christian Tuma "Large Scale Calculations of Strained Silicon Nanowire Properties" |
|
| 02.02.2012 | Dr. Claudio Greco "Some ideas and results on substrate-catalyst interactions in hydrogenase models" |
|
| 12.01.2012 | Dr. Daniel Boese "Fragment QM:QM for Molecular Crystals: The Crystal Structures of Small Alkanes" |
|
| 06.01.2012 | Andrzej Niedziela "Yet another Ph.D. Review -- General rigid body approximation for optimization problems" |
|
| 05.01.2012 | Dr. Elena Voloshina "Local correlation method for metals: from bulk to surfaces and interfaces" |
|
| 14.12.2011 | Dr. Daniel Boese "The interaction of small molecules with magnesium oxide surfaces" |
|
| 30.11.2011 | Dr. Joachim Paier "Polarizabilities and C6 coefficients in insulating solids" |
|
| Matthias Baldofski Unknown |
||
| 16.11.2011 | Dr. Florian Bischoff (Virginia Tech) "Computing correlation energies with guarenteed precision: Multi-resolution analysis for the helium atom" |
|
| 09.11.2011 | GiovanniMaria Piccini Harmonic Coupling in Weakly Bound Systems |
|
| Dr. Jadranka Dokic "A Novel Copper-Oxo Player in Methane Oxidation" |
||
| 03.11.2011 | Sabrina Sicolo, PhD Unknown |
|
| 20.10.2011 | Prof. Karl Seff (University of Hawai'i at Manoa, Department of Chemistry) "New Chemistry inside Zeolite Y as seen by Single-Crystal Crystallography" |
|
| 13.10.2011 | Asbjörn Burow CAKE |
|
| Jianwen Liu, PhD "DFT Study on Hyperfine Coupling Constants of VOH Supported on Silica (Part II)" |
||
| 10.10.2011 | Dr. Niels Hansen (ETH Zürich) "Methodological advances in the computation of relative free energies" |
|
| 06.10.2011 | Frank Fischer "Physisorption and Chemisorption of Water in acidic Chabazite" |
|
| Radosław Włodarczyk "The Atomic Structure of a Metal Supported Vitreous Thin Silica Film" |
||
| 01.09.2011 | Dr. Daniel Boese "Fragment-based QM/QM' I: Motivation and Theory" |
|
| Andrzej Niedziela "General rigid body approximation for optimization problems" |
||
| 25.08.2011 | Dr. Joachim Paier "Structure and Stability of Vanadia & Ceria bulk systems - Assessing DFT and beyond" |
|
| Matthias Baldofski "OCM part II: First steps towards a surface mechanism" |
||
| 19.08.2011 | Toni Maier Bericht über Forschungspraktikum |
|
| Christopher Penschke Bericht über Forschungspraktikum |
||
| 21.07.2011 | Prof. Dr. Thomas Heine (Jacobs Universität Bremen) "Combinatorial Computational Design of Functional Materials" |
|
| Biswajit Santra, PhD "On Accuracy of DFT Functionals for Hydrogen Bonds in Water" |
||
| 07.07.2011 | GiovanniMaria Piccini "Alkanes adsorption on H-CHA" |
|
| Sabrina Sicolo, PhD "Reconciling theory and experiments on the interaction og CO with F centers at MgO(100)" |
||
| 23.06.2011 | Dr. Claudio Greco "Probing electron transfer within metalloproteins: DFT results on hydrogenases and perspectives on methane monooxigenases" |
|
| 09.06.2011 | Dr. Kaido Sillar "Isosteric heats of adsorption" |
|
| Andrzej Niedziela "General rigid body approximation for optimization problems" |
||
| 19.05.2011 | Jianwen Liu, PhD "Propane by vanadium oxide supported on silica" |
|
| Frank Fischer "Investigation of De(Re-)alumination and De(Re-)silication of Zeolite Catalysts" |
||
| 12.05.2011 | Radosław Włodarczyk "DoDo: The Next Generation" |
|
| Dr. Joachim Paier "Thermochemistry of complex transition metal oxides obtained using a screened hybrid functional" |
||
| 28.04.2011 | Karolina Kwapień Unknown |
|
| 14.04.2011 | Matthias Baldofski "Microkinetic simulations of the OCM reaction based on parameters determined by quantum mechanical calculations" |
|
| 24.03.2011 | Dr. Daniel Boese "Basis Set Exptrapolations with qmpot: The way to go?" |
|
| GiovanniMaria Piccini "THERMO: a small tool for the group" |
||
| 17.03.2011 | Sabrina Sicolo, PhD "Interaction of CO with Cu atoms on MgO" |
|
| Dr. Segio Tosoni "Gold - organic ligand interactions: updates" |
||
| 10.03.2011 | Dr. Andreas Mavrantonakis "Computational consideration for the catalytic peroxidation of cyclohexene in MFU-1: First results" |
|
| Dr. Fawzi Mohamed "dchem: don't miss important reaction paths" |
||
| 10.02.2011 | Dr. Kaido Sillar Unknown |
|
| Andrzej Niedziela Unknown |
||
| 02.02.2011 | Jianwen Liu, PhD Unknown |
|
| 27.01.2011 | Asbjörn Burow "CemOn+ gas phase cations. A summary for cluster sizes from m=1 up to m=5" |
|
| Frank Fischer, Universität Münster "Hybrid QM/MM Calculations on Oligopeptide-Saccharide Complexes: Benchmarking and Applications" |
||
| 13.01.2011 | Prof. Piero Ugliengo (University of Torino, Dip. Chimica IFM) "Large Scale DFT modeling of oxides relevant as biomaterials" |
Back to top.
2010 |
||
| 16.12.2010 | Dr. Joachim Paier "HSE hybrid functional calculations on the oxidation of methanol on cerium oxide surfaces: setting the scene" |
|
| Dr. Sergio Tosoni "Simulated STM images of thio-phenyls complexes on Au(111)" |
||
| 13.12.2010 | Dr. Daniel Boese "A guide to reference calculations for intermolecular interactions" |
|
| GiovanniMaria Piccini "Accurate calculations of activation entropies for surface reactions - project presentation" |
||
| 01.12.2010 | Applications for JRG "Theoretical Bioinorganic Chemistry" |
|
| 25.11.2010 | Lei Cheng, PhD (Materials Science Division and Center for Nanoscale Materials, Argonne National Laboratory) "Selective Fructose Dehydration Catalyzed by H-ZSM5-- Dispersion Effect and MP2 Correction" |
|
| Dr. Cristina Popa "VOn agglomeration supported on ceria surfaces" |
||
| 25.11.2010 | Sabrina Sicolo, PhD "Interaction of CO with Cu atoms @ MgO" |
|
| Dr. Andreas Mavrantonakis "Minimum Energy Crossing Points for the formation of various MFU1-O2 complexes" |
||
| 04.11.2010 | Dr. Fawzi Mohamed Unknown |
|
| Dr. Kaido Sillar Unknown |
||
| 28.10.2010 | Andrzej Niedziela "Efficient methods for structure optimization - progress report II" |
|
| Asbjörn Burow "Periodic DFT with Gaussian basis functions" |
||
| 21.10.2010 | Nicolas Dietl (TU Berlin, Institut für Chemie) "C-H Bond Activation by Vanadium-Phosphorous Oxygen-Cluster Ions" |
|
| 14.10.2010 | Radosław Włodarczyk "Structure of crystalline silica sheet on Ru(0001)" |
|
| Gang Feng "Cu/MgO" |
||
| 07.10.2010 | Jianwen Liu, PhD "Selective Oxidation of Propene by Vanadium Oxide Sites Supported on Silica (Part III)" |
|
| Lei Cheng, PhD (Materials Science Division and Center for Nanoscale Materials, Argonne National Laboratory) "Glucose and Fructose Decomposition by Heterogeneous Catalysis" |
||
| 21.09.2010 | Dr. Sergio Tosoni "Test talk for STC2010" |
|
| GiovanniMaria Piccini "Gold Nanowires: from Structure to Plasmons" |
||
| 09.09.2010 | Dr. Cristina Popa "O defective seria surfaces" |
|
| Dr. Joachim Paier "Hybrid functionals including random phase approximation correlation and second-order screened exchange" |
||
| 26.08.2010 | Dr. Andreas Mavrantonakis "Structure of MFU-1 and reactivity with O2. Periodic versus molecular models." |
|
| Radosław Włodarczyk "Genetic algorithm for structure determination of gas phase clusters and surfaces - progress report IV" |
||
| 22.07.2010 | Dr. Sergio Tosoni "Interaction of thio-ethers with Au(111): the role of the extra-lattice atoms" |
|
| 09.07.2010 | Dr. Miguel Fonz "CH4 Adsorption in Mordenite" |
|
| 01.07.2010 | Matthias Baldofski "Gitterleerstellen in manganreichen Twip-Stählen" |
|
| 09.06.2010 | Matthias Peter (Fritz-Haber-Institut der Max-Planck-Gesellschaft) "Molecular Beam studies combined with microcalorimetry" |
|
| Sabrina Sicolo, PhD "Interaction of CO with oxygen vacancies at MgO" |
||
| 02.06.2010 | Dr. Kaido Sillar "CH4 adsorption in CPO-27-Mg" |
|
| Dr. Fawzi Mohamed "Exploring PES using a flexible representation" |
||
| 20.05.2010 | Asbjörn Burow "Investigation of Ce(m)O(n)NE+ clusters" |
|
| Dr. Ling Jiang Unknown |
||
| 06.05.2010 | Jianwen Liu, PhD "Selective Oxidation of Propene by Vanadium Oxide Sites Supported on Silica (Part II)" |
|
| Gang Feng "Adsorption of Au and Cu on gamma-alumina surfaces" |
||
| 29.04.2010 | Andrzej Niedziela Unknown |
|
| 27.04.2010 | Dr. Cristina Popa Unknown |
|
| 22.04.2010 | Dr. Andreas Mavrantonakis "Continuation of MFU-1 study" |
|
| Karolina Kwapień´ "Looking for an active center" |
||
| 25.03.2010 | Dr. Andreas Mavrantonakis "Calculations with periodic structures and molecular clusters on: 1) MFU-1 with Td and T symmetric building units, 2) adsorption of OH, OOH, HOOH and O2 in MFU-1" |
|
| Dr. Sergio Tosoni Unknown |
||
| 11.03.2010 | Sabrina Sicolo, PhD "Interaction of CO with oxygen vacancies at MgO" |
|
| Dr. Miguel Fonz "Mordenite acid sites relative energy" |
||
| 04.03.2010 | Dr. Fawzi Mohamed Unknown |
|
| Dr. Kaido Sillar Unknown |
||
| 25.02.2010 | Dr. Angela Bihlmeier (Karlsruher Institut für Technologie, Insittut für Physikalische Chemie) "On the reactivity of non-IPR fullerenes: A quantum chemical study" |
|
| 18.02.2010 | Torsten Kerber "Accurate quantum chemical calculations of reaction energies and barriers for hydrocarbons in zeolites" |
|
| Asbjörn Burow "DFT energy of the periodic electron density" |
||
| 17.02.2010 | Dr. Andrei Kirilyuk (Radboud University Nijmegen, Institute for Molecules and Materials) "Transition metal oxide clusters: from vibrational spectroscopy to magnatic properties" |
|
| 25.02.2010 | Dr. Sergey Levchenko (Fritz-Haber-Institut der Max-Planck-Gesellschaft) "Special research seminar about Li-doped MgO" (everybody from the group is welcome but it is not requested to participate) |
|
| 29.01.2010 | Benjamin Helmich Unknown |
|
| Radosław Włodarczyk "Genetic algorithm for structure determination of gas phase clusters and surfaces - progress report III" |
||
| 21.01.2010 | Dr. Daniel Boese "From ab initio methods to the development of new force fields: Intermolecular Interactions" |
|
| 07.01.2010 | Dr. Sergio Tosoni Unknown |
|
| Dr. Andreas Mavrantonakis "Oxygenation and oxidation reactions in MFU-1 (part II.2)" |
Back to top.
2009 |
|
| 17.12.2009 | Dr. Andreas Mavrantonakis "Oxygenation and oxidation reactions in MFU-1 (part II)" |
| Andrzej Niedziela "Efficient methods for structure optimization of large systems and their applications to problems of heterogeneous catalysis" |
|
| 04.12.2009 | Dr. Miguel Fonz "Acid sites on Mordenite" |
| 03.12.2009 | Gang Feng "Growth of Cu and Au on gamma-alumina surface" |
| Prof. Haijun Jiao "CO Activation and Reaction on Heterogeneous Catalysis" |
|
| 20.11.2009 | Dr. Joachim Friedrich "The Incremental Scheme for Local Electron Correlation Calculations From Solids to Molecules and Back" |
| 19.11.2009 | Prof. Reinhard Schomäcker "kinetic models for oxidative coupling of methane" |
| 12.11.2009 | Ivana Matanovic, PhD "Multidimensional quantum dynamics: molecules confined in porous materials" |
| Dr. Cristina Popa "Methanol on ceria surfaces" |
|
| 03.11.2009 | Karolina Kwapień´ "Structures of (MgnOn+1)+ gas phase clusters" |
| Dr. Eduardo Fabiano "The role of exact exchange in the theoreticla description of organic/metal interfaces" |
|
| 28.10.2009 | Dr. Alexei Bagrets "Density functional theory methods applied to transport phenomena in molecular junctions" |
| 15.10.2009 | Dr. Ling Jiang (from the group of Dr. habil. Knut R. Asmis) "Vibrational Spectroscopy of Microhydrated Magnesium Nitrate Clusters" |
| 06.10.2009 | Dr. Roberto Millini "Eni Carbon Silicates: a New Class of Silica-Based Crystalline Porous Hybrid Organic-Inorganic Materials" |
| 24.09.2009 | Dr. Miguel Fonz "Proton CH4 exchange in Mordenite" |
| Jianwen Liu, PhD "Selective Oxidation of Propene by Vanadium Oxide sites on Silica Support (part 1)" |
|
| 22.09.2009 | Dr. Kaido Sillar Unknown |
| Prof. Jürgen Eckert Unknown |
|
| 11.09.2009 | Torsten Kerber trial lecture for SPP 1155 |
| 03.09.2009 | Asbjörn Burow "Computation of exchange correlation energies - A numerical integration on the grid" |
| Dr. Maxim Tafipolsky "Accurate Force Fields for Molecular Simulations of Metal-Organic Frameworks" |
|
| 27.08.2009 | Radosław Włodarczyk "Genetic algorithm for structure determination of gas phase clusters and surfaces - progress report II" |
| Dr. Andreas Mavrantonakis "Redox-Active MOF-5 Isotypes: Novel Entatic State Catalysts?" |
|
| 20.08.2009 | Dr. Artur Galstyan "Accurate Redox Potentials of Mononuclear Iron, Manganese and Nickel Model Complexes" |
| 16.07.2009 | Gang Feng "Growth of Copper on gamma-alumina Surfaces: A Computational Study" |
| Sabrina Sicolo, PhD Unknown |
|
| Martin Fuchs theory seminar: pseudopotentials |
|
| 02.07.2009 | Karolina Kwapień "(MgO)n-1 LiO clusters-reactivity study" |
| 25.06.2009 | Supawadee Namuangruk, PhD Unknown |
| 12.06.2009 | Dr. Fawzi Mohamed Unknown |
| 28.05.2009 | Asbjörn Burow "Numerical Integration Scheme for the Computation of Exchange Correlation Energies" |
| Dr. Sergio Tosoni "Accurate calculations on CH4/MgO: DFT+D compared to MP2 and CCSD(T) |
|
| Dr. Fawzi Mohamed theory seminar: periodic DFT with plane waves |
|
| 27.05.2009 | Dr. Fawzi Mohamed theory seminar: periodic DFT with plane waves |
| 20.05.2009 | Priv.-Doz. Dr. Marek Sierka theory seminar: The fast multipole method |
| 15.05.2009 | Asbjörn Burow theory seminar: Periodic DFT with local basis functions |
| 14.05.2009 | Dr. Kaido Sillar "CH4 adsorption in CPO-27-Mg" |
| Jianwen Liu, PhD "Theoretical Study on the 4 angstroems Carbon Nanotube Growth Mechanisms inside Microporous AIPO4-5 (Part I)" "Selective Oxidation of Propene/Propane by Vanadium Oxide sites on Silica Support (Part II)" |
|
| 07.05.2009 | Gang Feng "Computations on Catalytic Hydrogen Transfer over Cu/gamma-Alumina Surfaces" |
| 30.04.2009 | Radosław Włodarczyk Unknown |
| Andrzej Niedziela "Electronic Structure and Reactivity of the ?-Complex of Benzene and FeIV O, a Model of the Cytochrome P450 Active Site. DFT, CASSCF and CASPT2 modeling" |
|
| 32.04.2009 | Karolina Kwapień Unknown |
| 22.04.2009 | Dr. Fawzi Mohamed Unknown |
| 21.04.2009 | Prof. Petr Nachtigall "Correcting DFT for the description of weak intermolecular interactions: DFT/CC method" |
| 09.04.2009 | Supawadee Namuangruk, PhD "Disproportionation of m-xylene over zeolites" |
| Dr. Laurence Gregoriades "Selective Oxidation Reactions on Molybdena-Based Catalysts (Part VI)" |
|
| 27.03.2009 | Priv.-Doz. Dr. Marek Sierka "Quantenchemie für größere Systeme: Methodenentwicklung und Anwendungen in der heterogenen Katalyse" |
| Dr. Sergio Tosoni "Accurate calculations on CH4/MgO and Adsorption of thio-phenyl-ether on Au(111)" |
|
| 12.02.2009 | Priv.-Doz. Dr. Marek Sierka "DFT study of Ce(n)O(m)z+ clusters & IR spectra" |
| Dr. Kaido Sillar Unknown |
|
| 05.02.2009 | Asbjörn Burow "Coulomb energies of periodic systems calculated with RIPER" |
| Dr. Andreas Mavrantonakis "DFT and ab initio study of dihydrogen interaction with Metal-Organic Frameworks, via physisorption and chemisorption mechnisms" |
|
| 27.01.2009 | Gang Feng "Mechanism of catalytic transfer hydrogenation over Cu/gamma-alumina: a computational study" |
| 22.01.2009 | Prof. Dr. Claudia Ambrosch-Draxl "The van der Waals Density Functional: Implementation, Applications, and Performance" |
| 09.01.2009 | Dr.Fawzi Mohamed Unknown |
| Supawadee Namuangruk, PhD Unknown |
Back to top.
2008 |
|
| 18.12.2008 | Radosław Włodarczyk Unknown |
| Karolina Kwapień "Structures of Li-doped MgO gas phase clusters" |
|
| 11.12.2008 | Dr. Witold Piskorz Unknown |
| Torsten Kerber Unknown |
|
| 20.11.2008 | Dr. Laurence Gregoriades "Selective Oxidation Reactions on Molybdena-Based Catalysts (Part V)" |
| Dr. Sergio Tosoni "Progress report on alkene adsorption on Cu and MgO" |
|
| Andreas Bick, PhD "Webinar for the *Materials And Processes Simulations Platform* (MAPS)" |
|
| 14.11.2008 | Rene Windiks "Interactive GoVASP Webinar" |
| 13.11.2008 | Asbjörn Burow "Periodic Density Fitting & Cerium oxide molecules in gas phase" |
| Dr. Kaido Sillar "Gas adsorption in MOF-5: from hydrogen to methane" |
|
| 29.10.2008 | Dr. Fawzi Mohamed "MgO: F centers and CO" |
| 23.10.2008 | Supawadee Namuangruk, PhD "Disproportionation of m-xylene on mordenite" |
| 15.10.2008 | Marc Pritzsche PhD defence |
| 13.10.2008 | Marc Pritzsche Test lecture for PhD defence |
| 09.10.2008 | Prof. Dr. Jens K. Nørskov "Tailoring of Surface Chemical Properties using Electronic Structure Theory" |
| 06.10.2008 | Dimitrij Rappoport "Describing Molecular Structures and Properties with Density Functional Theory" |
| 02.10.2008 | Javier Carrasco, PhD "One dimensional ice growth on Cu(119): a novel ice structure built from pentagons" |
| Dr. Georg Heiml "Organic/Metal Interfaces: Challenges for first-principles calculations" |
|
| 11.09.2008 | Torsten Kerber Unknown |
| Lucas Grajciar Unknown |
|
| 11.09.2008 | Radosław Włodarczyk "Implementation of the TDDFT method and its extension aiming at improving energies of excited states having significant admixture of doubly excited configurations" |
| 04.09.2008 | Dr. Witold Piskorz Progress Report |
| Dr. Thomas Steinke "Anforderungen aus Projekten der Arbeitsgruppe am HLRN" |
|
| 28.08.2008 | Dr. Sergio Tosoni "Adsorption of n-alkanes on copper (111) and MgO (111): the role of dispersion |
| Dr. Kaido Sillar "Hydrogen adsorption in MOF-5. Progress report on adsorption isotherms" |
|
| 17.07.2008 | Marc Pritzsche "QM and AM/MM calculations on Models for Supported Vanadia Catalysts - Oxidation of Methanol and the Influence of Dispersion" |
| Karolina Kwapień "(MgO)n+ clusters - reactivity studies" |
|
| 10.07.2008 | Dr. Cristina Popa "DFT studies of VOx/CeO2 systems" |
| Dr. Fawzi Mohamed "Surface Energy Calculation, MgO & F defects, and a small excursus on programming" |
|
| 02.07.2008 | Fedor Goumans, PhD "Astrochemistry on surfaces" |
| 26.06.2008 | Priv. Doz. Dr. Marek Sierka "Hochleistungsrechner - das virtuelle Labor der Katalyse" |
| Robert Barthel "Growth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium" |
|
| 13.06.2008 | Dr. Yoshiki Shimodaira "Surface properties of gamma-Alumina catalysts: Part III" |
| Dr. Laurence Gregoriades "Selective Oxidation Reactions on Molybdena-Based Catalysts: Part IV" |
|
| 05.06.2008 | Asbjörn Burow "Single Oxygen Vacancies on (111) Surfaces of Ceria" |
| Dr. veronica Ganduglia-Pirovano "Oxygen vacancies and electron localization on CeO2(111): surface vs. subsurface" |
|
| 22.05.2008 | Torsten Kerber "Progress Report" |
| Dr. Jens Döbler "(MgO)n+ cluster cations - What can possibly go wrong?" |
|
| 24.04.2008 | Dr. Kaido Sillar "Computational study of hydrogen adsorption in MOF-5. Adsorption isotherms." |
| Dr. Sergio Tosoni "Modelling of hydrocarbons adsorption on Cu surfaces" |
|
| 11.04.2008 | Dr. Witold Piskorz "Oxidative dehydrogenation of propane on vanadyl exchanged silsesquioxane" |
| Dr. Cristina Popa "DFT studies of f electrons containing systems" |
|
| 13.03.2008 | Dr. Fawzi Mohamed "First results of the Al2O3 fit" |
| Marc Pritzsche "QM Calculations on Models for Supported Vanadia Catalysts - Dissociative adsorption of methanol on different model systems" |
|
| 28.02.2008 | Dr. Alexander Hofmann "The misery of CO in CPO-27-Ni" |
| Karolina Kwapień "Oxidative Coupling of Methane" |
|
| 07.02.2008 | Dr. Laurence Gregoriades "Selective Oxidation Reactions on Molybdena-Based Catalysts: Part III" |
| Dr. Yoshiki Shimodaira "Surface properties of gamma-Alumina catalysts: Part II" |
|
| 24.01.2008 | Asbjörn Burow "Periodic Fast Multipole Method for Gaussian Basis functions" |
| Torsten Kerber "PBE + D: graphite" |
|
| 10.01.2008 | Dr. Jens Döbler "Considerations on the accuracy of B3LYP for hydrogen abstraction reactions" |
| Dr. Veronica Ganduglia-Pirovano Cake and Coffee |
Back to top.
2007 |
|
| 18.12.2007 | Dr. Fawzi Mohamed "Charges and polarizations from electronic densities" |
| Marc Pritzsche "(QM/MM) Calculations on Models for Supported Vanadia Catalysts - Oxidation of methanol revisited" |
|
| 07.12.2007 | Karolina Kwapień Spin Component scaled MP2 |
| 29.11.2007 | Dr. Cristina Popa "Density functional theory studies of scanning for adsorption and reactivity on Rhodium surfaces" |
| Karolina Kwapień "Vanadia film on the Cu3Au(100) surface" |
|
| 15.11.2007 | Dr. Alexander Hofmann "Vanadia on different zirconia surfaces: structure, stability and reactivity" |
| Dr. Kaido Sillar "Computational study of hydrogen adsorption in MOF-5" |
|
| 01.11.2007 | Prof. Dennis Salahub "van der Waals in DFT" |
| Dr. Yoshiki Shimodaira "Surface properties of transition metal oxide catalyst in hydration conditions" |
|
| 18.10.2007 | Dr. Laurence Gregoriades "Selective Oxidation Reactions on Molybdena-Based Catalysts: Part II" |
| Asbjörn Burow "Periodic DFT in TURBOMOLE - How to fit the density?" |
|
| 04.10.2007 | Torsten Kerber Report |
| Dr. Jens Döbler "Activation of Methane by Al8O12+" |
|
| 25.09.2007 | Tanya Kumanova Todorova PhD defense |
| 20.09.2007 | Dr. Yoshiki Shimodaira "A Density Functional Study of Redox Reactions on Photo- and Electrode-catalysts" |
| Marc Pritzsche "QM/MM Calculations on Models for Supported Vanadia Catalysts - New Results on the ODH of Propane" |
|
| 12.09.2007 | Dr. Christian Tuma "Cluster model barrier heights for the methylation of alkenes in zeolites" |
| Dr. Fawzi Mohamed "Density fitting and embedding using extended (gaussian) charges" |
|
| 23.08.2007 | Dr. Remy Fortrie "V2O5(001) surface metal to isolator transition investigated by Density Functional Theory and Monte Carlo simulations" |
| 16.08.2007 | Dr. Horia Metiu "Catalytic oxidation and oxidative dehydrogenation by atomic size centers on oxides" |
| 19.07.2007 | Dr. Mikhail V. Vener "Towards the quantitative description of the H-bonds in the alanine-based secondary structures. The IR frequency shifts and electron-density features" |
| 13.07.2007 | Dr. Alexander Hofmann "Interaction of probe molecules with CPO-27-Ni examined by periodic DFT calculations" |
| 12.07.2007 | Dr. Kaido Sillar "Computational description of interaction between MOF-5 and hydrogen" |
| 28.06.2007 | Dr. Veronica Ganduglia-Pirovano "Self-assembled gold chains on an alumina thin film; let's count electrons" |
| Dr. Laurence Gregoriades "Selective oxidation reactions on Molybdena-based catalysts: Part 1" |
|
| 14.06.2007 | Dr. Christian Hess "Synthesis, characterization and application of nanostructured vanadia model catalysts for partial oxidation reactions" |
| 24.05.2007 | Asbjörn Burow "Fast Multipol Embedding for CaF2 and CeO2 and their defects" |
| Torsten Kerber "Transferability of C6-Parameters" |
|
| 10.05.2007 | Dr. Jens Döbler "Methanol Oxidation on Partially Reduced V2O3 Surfaces" |
| Dr. Fawzi Mohamed "Embedding Transition Metal Oxides: First Steps" |
|
| 26.04.2007 | Fabian Pauly "From conductance histograms of metallic atomic contacts to electron transport in single-molecule contacts" |
| 19.04.2007 | Priv.-Doz. Dr. Marek Sierka "Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment" |
| 14.06.2007 | Karolina Kwapień "Activation Mechanism of C-H Bond in Aromatic Compounds on the Different Types of Iron Centres" |
| 22.03.2007 | Hongting Shi "Defect structure and optical properties of CaF2" |
| Dr. Christian Tuma "Proton exchange reactions of methane in Bronsted acid zeolites" |
|
| 08.03.2007 | Dr. Remy Fortrie "Monte Carlo simulations applied to VOx/k-Al2O3" |
| Tanya Kumanova Todorova "Vanadium Oxides on Aluminum Oxide Supports: Metastable k-Al2O3(001) Compared to a-Al2O3(0001)" |
|
| 23.02.2007 | Prof. Joachim Sauer New projects |
| Marc Pritzsche Progress report |
|
| 08.02.2007 | Dr. Alexander Hofmann "The system vanadia/water/zirconia and its reducibility" |
| Theodoor de Jong "Rational design of catalysts: How the interplay of Activation Strain and TS interaction determines barrier heights." |
|
| 01.02.2007 | Torsten Kerber "DFT+D: First Applications" |
| Asbjörn Burow "Embedded Cluster Modeling of Ceria" |
|
| 25.01.2007 | Dr. Stanislaw Dzwigaj "Recent advances in the incorporation and identification of vanadium species in silica-based materials" |
| Prof. Helmut Weiss "Characterization of VPO and gamma-Al2O3 supported VOx catalysts for partial oxidation of small hydrocarbons in membrane reactors" |
|
| 24.01.2007 | Prof. Alexander Eychmüller "Nanokristalle: woher - wohin" |
| 16.01.2007 | N. N. "Molecular description of catalytic reaction steps through DFT modeling" |
| 11.01.2007 | Dr. Jens Döbler "Reactions of V4O10+ with small alkanes" |
| Dr. Veronica Ganduglia-Pirovano "Theoretical insights into oxygen defects at transition metal and rare earth oxide surfaces." |
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2006 |
|
| 15.12.2006 | Prof. Piero Ugliengo Universita' di Torino, Dipartimento di Chimica IFM "Role of Calcium Hydroxyapatite in Bioglasses: ab-initio characterization of its surface properties" |
| 14.12.2006 | Christian Tuma PhD defense |
| 30.11.2006 | Priv.-Doz. Dr. Marek Sierka Cake |
| Tanya Kumanova Todorova "Vanadium Oxides Supported on a Thin Silica Film Grown on a Mo(112) Substrate: A DFT Study" |
|
| 16.11.2006 | Marc Pritzsche Progress Report |
| Torsten Kerber Progress Report |
|
| 14.11.2006 | Julia Borowka Quantum chemical calculations on the copper(II) catalyzed Michael reaction" |
| 09.11.2006 | Fernando Ruipérez "Structure and spectroscopy of lanthanide and actinide impurities inionic crystals" |
| 02.11.2006 | Jan Sielk "Theoretische Untersuchungen zu Adsorptionsvorgängen an Zeolithoberflächen" |
| Dr. Alexander Hofmann "Defects in Sulphated Zirconia." |
|
| 19.10.2006 | Dr. Remy Fortrie "Statistical modeling of supported vanadia oligomers" |
| Dr. Jens Döbler "Structures and spectra of aluminum oxide ions" |
|
| 19.07.2006 | Fawzi Mohamed ETH Zurich, Department of Chemistry and Applied Biosciences, Computational Science "Advanced simulations techniques with CP2K" |
| 20.04.2006 | Oliver Pieper "Photoinduzierter Ferromagnetismus in verdünnten magnetischen Halbleitern" |
| 01.03.2006 | Sergio Tosoni "The application of local basis set to condensed phase systems; new results with the CRYSTAL code" |
| 28.02.2006 | Dr. Juarez L. F. Da Silva "DFT+U calculations for bulk cerium oxides: A systematic study" |
| 12.01.2006 | Dr. Juarez L. F. Da Silva "Surface versus sub-surface oxygen vacancies: Experimental and DFT results" |
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2005 |
|
| 12.12.2005 | Dr. Guilherme M. Arantes (University of Warwick, Quantum Chemistry Group) "Free-energy profiles for catalysis by phosphatases and electronic structure of compounds with many unpaired electrons" |
| 01.12.2005 | Laurence Gregoriades (Universität Regensburg, Institut für Anorganische Chemie) "Organometallic Pn-Ligand Complexes as Supramolecular Building Blocks" |
| 24.11.2005 | Hella Riede (Universität Tübingen, Abteilung Theoretische Chemie) "Theoretical 1H-NMR Studies Applied to Fluorescent-marked DNA Duplexes" |
| 17.11.2005 | Dr. Alexander Hofmann "Transition structures of the oxidative activation of n-butane by sulphated zirconia" |
| 03.11.2005 | Dr. Rémy Fortrie "Report on previous activities and presentation of the current project: from two-photon spectroscopy to kinetic modelling" |
| 15.09.2005 | Marc Pritzsche "QM/MM Calculations on Models for Supported Vanadia Catalysts - Second Progress Report" |
| 26.08.2005 | Mikhail Vener "Periodic DFT dynamic simulations of H2On:H-CHA, n=1,2,3" |
| 27.06.2005 | Torsten Kerber "Empirical Dispersion Correction for DFT" |
| 23.06.2005 | O. A. von Lilienfeld-Toal (Swiss Federal Institute of Technology EPFL, Lausanne) "Variational Particle Number Approach for Rational Compound Design" |
| 25.05.2005 | Petr Nachtigall Unknown |
| Pawel Rejmak (Krakow, Poland) "DFT calculations on Cu(I) exchanged faujasite" |
|
| 12.04.2005 | Tanya Todorova "Structure, stability and reducibility of alumina supported vanadium oxides: A comparative study of ?- and ?-Al2O3" |
| 07.04.2005 | Sandra Feyel (Technische Universität Berlin,Inst. f. Chemie, AK Prof. H. Schwarz) "Reactivity of VmOn+ Clusters - An Experimental Study" |
| Xavier Rozanska "A density funtional theory study of the oxidative dehydrogenation of propane activated by V3O7+" |
|
| 06.04.2005 | Stian Svelle "Hydrocarbons in Zeolites" |
| 07.03.2005 | Juarez L. F. Da Silva "Report on the study of the VOx/CeO2 system by first-principle calculations" |
| 04.02.2005 | Andreas Heyden (TU Hamburg-Harburg, Chemische Reaktionstechnik) "Comprehensive DFT-study of NO decomposition and simulation of related experiments over Fe-ZSM-5 from first principles" |
| 01.02.2005 | Georg Kresse (Institut für Materialphysik, Universität Wien) "Ultra-thin vanadium oxides on Rh(111) and the (0001) surface of V2O3: Insight from DFT" |
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2004 |
|
| 08.12.2004 | David Chatfield (Florida International University, Department of Chemistry and Biochemistry) Brief presentation of a computational project |
| Pawel Rejmak (Krakow, Poland) "Progress report: DFT calculations on Cu+ ions in faujasite" |
|
| 01.12.2004 | Andreas Thissen (Darmstadt) "Seminar on reduced V2O5 surfaces" |
| 09.11.2004 | Prof. Momoji Kubo (Thohoku University, Department of Applied Chemistry, Japan) "Development of multi-physics quantum chemical molecular dynamics method and its application" |
| 21.10.2004 | Dr. Stepan Sklenak (J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic) "Oniom study of the reaction mechanism of the yeast cytosine deaminase enzyme" |
| 16.09.2004 | Dr. Marek Sierka "Useful exponential scaling or how to calculate Coulomb energy of a brick" |
| 09.09.2004 | Christian Tuma Progress Report &bnsp; |
| 26.08.2004 | Dr. Juarez L. F. Da Silva (Forschungszentrum Jülich GmbH, Institut für Festkörperforschung) "First-principle investigations of the multilayer relaxations of stepped Cu surfaces: DFT versus LEED results" |
| 19.08.2004 | Prof. Dr. Horia Metiu (Department of Physics, Santa Barbara, U.S.A.) "Early work towards understanding propene epoxidation by Au clusters supported on TiO2" |
| 19.07.2004 | Claudio J. A. Mota (Universidade Federal do Rio de Janeiro, Instituto de Química) "Formation of alkoxides through the interaction of alkylhalides with metal-exchanged zeolites" |
| 15.07.2004 | Gernot Katzer Progress report |
| 24.06.2004 | Gabriele Ricchiardi "Hydrogen storage by physisorption? Studies on the interaction of molecular hydrogen with materials" |
| Marc Pritzsche "First-Principle Studies of Selective Oxidation Reaction on Supported Vanadia Catalysts - Progress Report I" |
|
| 16.06.2004 | Gernot Katzer Progress report |
| 14.05.2004 | Otto Anatole von Lilienfeld-Toal (Swiss Federal Institute of Technology EPFL, Laboratory of Computational Chemistry and Biochemistry, Lausanne) "Optimization of Molecular Properties and Structures by Density Functional Perturbation Theory" |
| 13.05.2004 | Prof. Francesc Illas (Facultat de Quimica, Departament de Quimica Fisica, Universitat de Barcelona) "Quantum chemical approach to magnetic coupling in molecules and solids" |
| 06.05.2004 | Torsten Kerber Vorstellung des Diplomthemas |
| 01.04.2004 | Dr. Jürgen Full (Martin-Luther-Universität Halle-Wittenberg, Institut für Organische Chemie) "Quantenchemische Rechnungen zur Photodissoziation von CpMn(CO)3" |
| 30.03.2004 | Dr. David Chatfield (Florida International University, Department of Chemistry and Biochemistry) "Theoretical and experimental study of the regioselectivity of Michael addition reactions" |
| 15.03.2004 | Dr. Sandro Jahn (University of Oxford, Physical and Theoretical Chemistry Laboratory) "Transferable interatomic potentials for ionic materials obtained from DFT calculations" |
| 09.03.2004 | Dr. Gernot Katzer "Wavefunctions "Seeing" the Environment: QM/MM Embedding Containing the Environment Explicitly in the Hamiltonian" |
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2003 |
|
| 10.07.2003 | Dr. Bernd Meyer (Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum) "Structure and composition of the polar O-terminated ZnO surface in equilibrium with oxygen and hydrogen gas phases" |
| 25.06.2003 | Dr. Mikhail Vener "First principles study of the environmental effects on proton dynamics in strong hydrogen-bonded crystals: the case of H5O2+ClO4-" |
| 19.06.2003 | Dr. M. Verónica Ganduglia-Pirovano "Stability of a partially reduced V2O5(001) surface in thermodynamic equilibrium with an O2 environment" |
| 22.04.2003 | Marc Pritzsche "DFT-Calculations on modell systems for V2O5-layered catalysts regarding the mechanism for the oxidation of methanol" |
| 22.04.2003 | Tanya Kumanova Todorova "Periodic density functional study on supported vanadium oxides: Progress report and some results" |
| Antonio Torrisi (Faculty of Sciences of the University of Torino) "Electron spin resonance of free carriers in porous silicon generated by surface adsorption" |
|
| 09.04.2003 | Veronika Brázdová "Vibrational analysis in periodic systems" |
| 27.03.2003 | Dr. M. Verónica Ganduglia-Pirovano "On the calculation of equilibrium structures of bulk materials" |
| 13.03.2003 | Prof. Mariona Sodupe Roure (Universitat Autònoma de Barcelona, Departament de Química) "Proton transfer processes in radical cations. Quantum chemical studies" |
| 04.02.2003 | Dominik Kröner (Freie Universität Berlin, Institut für Chemie) "Quantum Selective Control of Molecular Chirality by Ultrashort Laser Pulses" |
| 24.01.2003 | Dr. Gernot Katzer "Electrostatic Embedding into Periodic Environments using Point Charges and ab initio Model Potentials" |
| 17.01.2003 | Dr. Mikhail Vener "IR and INS spectra of the H5O2+ ion in crystal: the CPMD calculations" |
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2002 |
|
| 13.12.2002 | Ville Nieminen (Abo Akademi University, Turku, Finnland) "Stability of Alkoxy Species Inside the Pores of Ferrierite" |
| 15.10.2002 | Dr. Reuben Brown (Technische Universität Berlin, Institut für Chemie) "Reactions of the hydroxyl radical with halogenated methanes" |
| 14.10.2002 | Dr. Jörg-Rüdiger Hill (Accelrys Inc., Unterhaching) "Anwendung von Kraftfeldrechnungen auf industrielle Probleme in der Bau-Chemie und Batterie-Technologie" |
| 08.10.2002 | Barbara Mróz (University of Silesia, Department of Theoretical Chemistry, Katowice) "Extremely Accurate Quantum Chemical Calculations of Molecular Properties" |
| 19.09.2002 | Tanya Kumanova Todorova (University of Sofia, Department of Physical Chemistry) "Structure, Energy Spectra and Magnetic Properties of Polycyclic Aromatic Hydrocarbons with Defects" |
| 18.09.2002 | Ville Nieminen Project presentation |
| 19.07.2002 | Dr. Meike Reinhold "Nickel mediated C-F activation of aromatic systems" |
| 11.07.2002 | Dr. Verónica Ganduglia-Pirovano and Veronika Brázdová "Periodic DFT-calculations on vanadium oxide systems: A progress report Vibrational analysis of V deposited on a-alumina: How to model an experiment" |
| 13.05.2002 | Michael Bühl (MPI Mülheim) "Molecular Dynamics of Transition-Metal Complexes: Effects on Structures and NMR Chemical Shifts" |
| 12.05.2002 | Prof. Dominik Marx (Ruhr-Universität Bochum) "AFM im 'Virtuellen Labor': Von Goldclustern zu Nanodrähten" |
| 08.05.2002 | Prof. James F. Haw (Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California) "NMR studies on carbocations in zeolites" |
| 29.04.2002 | Dr. Dirk Zahn (Swiss Center for Scientific Computing, ETHZ, Schweiz) "Quantum Simulation of Peptide Hydrolysis" |
| 19.04.2002 | Dr. Alexander Hofmann "Interactions of hydrocarbons with the pure and modified t-ZrO2(101) surface" |
| 11.04.2002 | Veronika Brázdová "Models of catalytically relevant vanadium oxide systems" |
| 14.03.2002 | Christian Tuma "Optimisation of the MP2 part for QM/MM calculations" |
| 07.03.2002 | Dr. Louis A. Clark "Catalysis at the Border of Quantum Chemistry and Molecular Mechanics" |
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2001 |
|
| 18.10.2001 | Sindre Lillehaug (Bergen, Norway) Unknown |
| 27.09.2001 | Dr. Hélène Duclusaud (Institut de Recherches sur la Catalyse, Villeurbanne) "Report about HD's PhD work" |
| 24.09.2001 | Dr. Alessio Filippetti (Materials Research Laboratory, Santa Barbara) "A first-principles pseudopotential approach to the study of magnetic perovskites and nitrides" |
| 19.07.2001 | Dr. Jean-Claude Volta (Institut de Recherches sur la Catalyse, Villeurbanne) "Dispersion of Vanadium Species on Oxide Supports: How to Control the Reactivity for Oxidative Dehydrogenation of Propane" |
| 19.07.2001 | Prof. Wolf Widdra (Max-Born-Institut, Berlin) "1D-Nanostrukturen: Elektronische und phononische Eigenschaften von Adsorbatketten" |
| 05.07.2001 | Prof. Randall Q. Snurr (Department of Chemical Engineering, Northwestern University, Evanston, IL, USA) "Multicomponent diffusion in nanoporous materials" |
| 04.07.2001 | Sonja Müller (Universität Bonn, Theoretische Chemie) "Dichtefunktionalrechnungen an Komplexen von Cr(CO)3 mit funktionalisierten Aromatengeruesten" |
| 21.06.2001 | Veronika Brázdová "Periodic DFT calculations on V2O5 and Al2O3" |
| 14.06.2001 | Prof. Victor Henrich (Yale University) "Photoexcitation and Surface Reduction Effects in Chemisorption on the Transition-Metal Sesquioxides V2O3 and a-Fe2O3" |
| 07.06.2001 | Anne-Laure Thomas Derepas (DSM/DRECAM/SPAM Groupe de Chimie Théorique) "Model potential in metallic cation - (molecules)n systems" |
| 31.05.2001 | Dr. Thorsten Klüner (Fritz-Haber-Institut der Max-Planck Gesellschaftr Berlin) "Ab intio calculations of electronically excited states of adsorbates on metal surfaces: an embedded cluster approach" |
| 10.05.2001 | Prof. Annick Goursot (E.N.S.C.M., Montpellier) "Modelling Structures and Properties of metal cationic sites in zeolites" |
| 19.04.2001 | Xavier Rozanska (University of Technology Eindhoven) "Theoretical Study of Reactions Catalyzed by Acidic Zeolites by Xavier Rozanska and Rutger A. van Santen" |
| 08.03.2001 | Dr. Louis Clark "Background and Preliminary Results Concerning Shape-Selective m-Xylene Disproportionation over Zeolite Catalysts" |
| 01.03.2001 | Dr. Robert Berger (Institut für Organische Chemie Technische Universität Berlin) "The mirror crack'd - Paritätsverletzende Energiedifferenzen zwischen Enantiomeren" |
| 22.02.2001 | Dr. Sergei Vyboishchikov "Vanadiumoxidkationen: Struktur und Gasphasenreaktivität gegenüber CH3CF3" |
| 15.02.2001 | Dr. Veronica Ganduglia-Pirovano (Fritz-Haber-Institut der Max-Planck-Gesellschaft Berlin-Dahlem) "Interaction of Oxygen with Rh(111) and Ru(0001): From Adlayers to Surface Oxide Formation" |
| 08.02.2001 | Dr. Maria Elena Grillo (Fritz-Haber-Institut der Max-Planck-Gesellschaft Berlin-Dahlem) "The Nature of the Electronic Control of Elastic Properties of Corundum and Ruthenium and Rhodium Sesquioxides" |
| 01.02.2001 | Dr. Alk Dransfeld "Von Alpha-Quarz bis Zeolith - Alles im NMR-SHARC-Archiv: Einführung in ein simples NMR-Datenmanagement und seine Anwendung auf die komplexe Aufgabe, ab initio ZPV-Korrekturen von NMR-chemischen Verschiebungen zu bestimmen" |
| 25.01.2001 | Dr. Alexander Hofmann "The first step in dehydrogenation of small hydrocarbons on zirconia - adsorption of hydrogen" |
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2000 |
|
| 18.12.2000 | Dr. Uwe Richter (Center for Advanced Research in Biotechnology Rockville, USA) "Effektive Fragmentpotentiale - Eine auf der QM basierende MM-Näherung zur Untersuchung chemischer Phänomene in kondensierten Phasen" |
| 01.12.2000 | Werner Györrfy (Budapest, Ungarn) "Conformational Analysis of Unbranched Aliphatic Alkanes" |
| Ata Ollah Roudgar (Max-Planck-Institut für Festkörperforschung, Stuttgart) "Introduction to an ab initio NPT ensemble simulation of liquid water under normal conditions" |
|
| 16.11.2000 | Olaf Hübner "Ab-initio-Untersuchungen an Fe2S" |
| 13.11.2000 | Dr. Günter Klatt (Computational Chemistry University of Cape Town, Südafrika) "Die Solvation der Platinmetalle erklärt" |
| 06.11.2000 | Georg Rollmann (Universität Duisburg) "Ab initio molecular-dynamics simulations of precursor molecules" |
| 12.10.2000 | Dr. Max C. Holthausen "How about CBS-QB3? Features and applications of an advanced extrapolation scheme" |
| 04.10.2000 | Louis A. Clark "Confinement and Pore Shape Effects on Adsorption, Diffusion and Reaction in Zeolites" |
| 22.08.2000 | Jan Schöneboom (Institut für Organische Chemie, Bayerische Julius-Maximilians-Universität Würzburg) "Zur elektronischen Struktur cyclischer, gespannter Allene" |
| 13.07.2000 | Gerd Berghold (Department Parinello, Max-Planck-Institut für Festkörperforschung, Stuttgart) "Polarized Atomic Orbitals for Linear Scaling Methods" |
| 10.07.2000 | Dr. Nikos Doltsinis (Cambridge University, Chemistry Laboratory, Sector of Theoretical Chemistry) "Car-Parrinello Molecular Dynamics Simulations of Aequous Chemical Systems" |
| 15.06.2000 | Dr. Georg Kresse (Institut fär Materialphysik, Universität Wien) "Das First-Principles-Molekulardynamik-Programm VASP (Vienna ab initio molecular dynamics package)" |
| 08.06.2000 | Dr. Peter Kratzer (Abteilung Theorie, Fritz-Haber-Institut der Max-Planck-Gesellschaf) "Dissoziative Adsorption von H2- ein Testbeispiel für die Zuverlässigkeit der Voraussagen der Oberflächenchemie" |
| 19.05.2000 | Anatoli A. Korkin (Motorola, Inc., Advanced Systems Research Laboratory, Mesa, Arizona, USA) "Chemical Vapor Modeling (CVD) Based On First Principles (Quantum mechanics + Kinetics + Kinetic Monte Carlo)" |
| 18.05.2000 | Prof. Dr. Dan Farcasiu (Department of Chemical and Petroleum Engineering, University of Pittsburgh) "Unconventional Interactions and Mechanisms on Strong Acid Catalysts" |
| Abstract: Experimental and theoretical studies of acid-base interactions have shown that the acid strength of a material is determined both by the strength of the acid sites and by their distribution. The acid strength of solids is not high enough to justify their description by mechanistic concepts applicable to strong superacids in solution, like proton transfer to C-C and C-H bonds with the formation of cations with pentacoordinated carbons. The initiation of alkane reactions at lower acid strengths is achieved by the addition of another function to the acid catalyst. Such a function is the one-electron oxidizing ability, proven to exist in sulfated metal oxides. Trifluoromethanesulfonic acid (TFMSA) is superacidic, albeit weakly so. Its first reaction with alkanes is the formation of allyl cations by oxidation. If those ions are removed from the interface, clean isomerization occurs. Otherwise, they initiate a fast reaction, in which disproportionation and cracking are more important than isomerization. The "cracking" mode is promoted by ferric ions and inhibited by cycloalkanes. Reaction features observed on zeolites and ascribed there to steric effects are found for TFMSA in the cracking mode. The relative reactivity of linear and branched alkanes on HZSM-5 is reversed for the reaction in the liquid from the reaction in the vapor phase. |
|
| 08.05.2000 | Zbigniew Romanowski (High Pressure Research Center, Polish Academy of Science, Warschau, Poland) "Quantum-mechanical description of adsorption and dissolution of molecular gases N2, H2, O2, and CO in the group III liquid metals: Al, Ga, In" |
| 30.03.2000 | Vladimir Murashov (Chemistry Department, University of British Columbia) "Thermal conductivity of model framework materials" |
| 28.03.2000 | Jian Wang "The multigrid real-space method for density-functional theory quantum chemistry calculations" |
| 10.02.2000 | Dr. Martin Brändle (Laboratorium für Anorganische Chemie, Eidgenössische Technische Hochschule Zürich) "Von Clustern zu Nanoröhren: Modellierung von Vanadiumoxiden mit der DFT und Potentialfunktionen" |
| 14.01.2000 | Dr. Esther C.E. Rosenthal (Insitut für Anorganische und Analytische Chemie |