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Arbeitsgruppe Quantenchemie

Gruppenseminare

Gruppenseminare finden gewöhnlich donnerstags um 16.00 Uhr im Raum 3'319, Brook-Taylor-Straße 2, statt. Ausnahmen sind entsprechend gekennzeichnet.

Zukünftige Seminare

Date Time NameTitle
12. 07. 201214:00 Sabrina Sicolo, Ph. D.Unknown.
21. 06. 201214:00 Dr. Florian BischoffUnknown.
14. 06. 201214:00 Radosław WłodarczykUnknown.
07. 06. 201214:30 Frank FischerUnknown.
07. 06. 201214:00 Dr. Daniel BoeseAccurate Adsorption Energies for Small Molecules on Magnesium Oxide [MgO(001)] Surfaces: Final Answers
31. 05. 201214:30 GiovanniMaria PicciniUnknown.
31. 05. 201214:00 Dr. Joachim PaierUnknown.
24. 05. 201216:00 T. MaierVerteidigung Diplomarbeit
24. 05. 201215:00 C. PenschkeVerteidigung Diplomarbeit

Frühere Seminare

10. 05. 201214:30 Prof. Paul S. BagusNew Understandings of Bonding in Oxides From the Theoretical Analysis of XPS
26. 04. 201214:30 Dr. Annette TrunschkeUnknown.
26. 04. 201214:00 Matthias BaldofskiUnknown.
12. 03. 201211:00 Sebastian FrankMolecular Switching and Orbital Polarizabilities
01. 03. 201214:30 Sabrina Sicolo, Ph. D.Unknown.
01. 03. 201214:00 Karolina KwapieńUnknown.
22. 02. 201214:00 Torsten KerberApplication of PBE+D + ΔMP2 method to the H-FER + C4H8 system.
17. 02. 201211:30 C. PenschkeZwischenbericht Diplomarbeit
17. 02. 201211:00 T. MaierZwischenbericht Diplomarbeit
16. 02. 201214:00 Dr. BuckoRole of entropy in alkane conversion reactions catalyzed by acidic zeolites: Ab initio study.
15. 02. 201214:45 Frank Fischer2-dimensional Zeolites (together with R. Wlodarczyk)
09. 02. 201214:00 Dr. Christian TumaLarge Scale Calculations of Strained Silicon Nanowire Properties
02. 02. 201214:00 Dr. Claudio GrecoSome ideas and results on substrate-catalyst interactions in hydrogenase models
12. 01. 201215:00 Dr. Daniel BoeseFragment QM:QM for Molecular Crystals: The Crystal Structures of Small Alkanes
06. 01. 201214:00 Andrzej NiedzielaYet another Ph.D. Review -- General rigid body approximation for optimization problems
05. 01. 201216:00 Dr. Elena VoloshinaLocal correlation method for metals: from bulk to surfaces and interfaces
14. 12. 201115:00 Dr. Daniel BoeseThe interaction of small molecules with magnesium oxide surfaces
30. 11. 201114:30 Dr. Joachim PaierPolarizabilities and C6 coefficients in insulating solids
30. 11. 201114:00 Matthias BaldofskiUnknown.
16. 11. 201114:00 Dr. Florian BischoffComputing correlation energies with guaranteed precision: Multi-resolution analysis for the helium atom
09. 11. 201114:30 GiovanniMaria PicciniHarmonic Coupling in Weakly Bound Systems
09. 11. 201114:00 Dr. Jadranka DokicA Novel Copper-Oxo Player in Methane Oxidation
03. 11. 201115:00 Sabrina Sicolo, Ph. D.Unknown.
20. 10. 201115:00 Prof. Karl SeffNew Chemistry inside Zeolite Y as seen by Single-Crystal Crystallography
13. 10. 201115:30 Asbjörn BurowCAKE
13. 10. 201115:00 Jianwen Liu, Ph. D.DFT Study on Hyperfine Coupling Constants of VOH Supported on Silica (Part II)
10. 10. 201111:00 Dr. Niels HansenMethodological advances in the computation of relative free energies
06. 10. 201115:30 Frank FischerPhysisorption and Chemisorption of Water in acidic Chabazite
06. 10. 201115:00 Radosław WłodarczykThe Atomic Structure of a Metal Supported Vitreous Thin Silica Film
01. 09. 201115:30 Dr. Daniel BoeseFragment-based QM/QM' I: Motivation and Theory
01. 09. 201115:00 Andrzej NiedzielaGeneral rigid body approximation for optimization problems
25. 08. 201115:30 Dr. Joachim PaierStructure and Stability of Vanadia and Ceria bulk systems: Assessing DFT and beyond
25. 08. 201115:00 Matthias BaldofskiOCM part II: First steps towards a surface mechanism
19. 08. 201111:40 T. MaierBericht über das Forschungspraktikum
19. 08. 201111:20 M. HaaslerBericht über das Forschungspraktikum
19. 08. 201111:00 C. PenschkeBericht über das Forschungspraktikum
21. 07. 201115:00 Prof. Dr. Thomas HeineCombinatorial Computational Design of Functional Materials
21. 07. 201111:00 Biswajit Santra, Ph. D.On the Accuracy of DFT Functionals for Hydrogen Bonds in Water
07. 07. 201115:30 GiovanniMaria PicciniAlkanes adsorption on H-CHA
07. 07. 201115:00 Sabrina Sicolo, Ph. D.Reconciling theory and experiments on the interaction of CO with F centers at MgO(100)
23. 06. 201115:00 Dr. Claudio GrecoProbing electron transfer within metalloproteins: DFT results on hydrogenases and perspectives on methane monooxigenases
09. 06. 201114:30 Dr. Kaido SillarIsosteric heats of adsorption
09. 06. 201114:00 Andrzej NiedzielaGeneral rigid body approximation for optimization problems
19. 05. 201115:30 Jianwen Liu, Ph. D.propane by vanadium oxide supported on silica
19. 05. 201115:00 Frank FischerInvestigation of De(Re-)alumination and De(Re-)silication of Zeolite Catalysts
12. 05. 201115:30 Radosław WłodarczykDoDo: The Next Generation
12. 05. 201115:00 Dr. Joachim PaierThermochemistry of complex transition metal oxides obtained using a screened hybrid functional
28. 04. 201115:00 Karolina KwapieńUnknown.
14. 04. 201115:00 Matthias BaldofskiMicrokinetic simulation of the OCM reaction based on parameters determined by quantum mechanical calculations
24. 03. 201115:30 Dr. Daniel BoeseBasis Set Extrapolations with qmpot: The way to go?
24. 03. 201115:00 GiovanniMaria PicciniTHERMO: a small tool for the group
17. 03. 201115:30 Sabrina Sicolo, Ph. D.Interaction of CO with Cu atoms on MgO
17. 03. 201115:00 Dr. Sergio TosoniGold - organic ligand interactions: updates
10. 03. 201115:30 Dr. Andreas MavrantonakisComputational consideration for the catalytic peroxidation of cyclohexene in MFU-1: First results
10. 03. 201115:00 Dr. Fawzi Mohameddchem: don't miss important reaction paths
10. 02. 201115:30 Dr. Kaido SillarUnknown.
10. 02. 201115:00 Andrzej NiedzielaUnknown.
02. 02. 201115:00 Jianwen Liu, Ph. D.Unknown.
27. 01. 201114:30 Asbjörn BurowCemOn+ gas phase cations. A summary for cluster sizes from m=1 up to m=5
27. 01. 201114:00 Frank FischerHybrid QM/MM Calculations on Oligopeptide-Saccharide Complexes: Benchmarking and Applications
13. 01. 201114:00 Prof. Piero UgliengoLarge scale DFT modeling of oxides relevant as biomaterials
16. 12. 201015:30 Dr. Joachim PaierHSE hybrid functional calculations on the oxidation of methanol on cerium oxide surfaces: setting the scene
16. 12. 201015:00 Dr. Sergio TosoniSimulated STM images of thio-phenyls complexes on Au(111)
13. 12. 201015:30 Dr. Daniel BoeseA guide to reference calculations for intermolecular interactions
13. 12. 201015:00 GiovanniMaria PicciniAccurate calculations of activation entropies for surface reactions - project presentation
01. 12. 201013:30 N. N.Applications for Theoretical Bioinorganic Chemistry
25. 11. 201015:30 Lei Cheng, Ph. D.Selective Fructose Dehydration Catalyzed by H-ZSM5--Dispersion Effect and MP2 Correction
25. 11. 201015:00 Dr. Cristina PopaVOn agglomeration supported on ceria surfaces
11. 11. 201016:30 Sabrina Sicolo, Ph. D.Interaction of CO with Cu atoms @ MgO
11. 11. 201016:00 Dr. Andreas MavrantonakisMinimum Energy Crossing Points for the formation of various MFU1- O2 complexes
04. 11. 201016:30 Dr. Fawzi MohamedUnknown.
04. 11. 201016:00 Dr. Kaido SillarUnknown.
28. 10. 201016:30 Andrzej NiedzielaEfficient methods for structure optimization – progress report II
28. 10. 201016:00 Asbjörn BurowPeriodic DFT with Gaussian basis functions
21. 10. 201016:00 Nicolas DietlC-H Bond Activation by Vanadium-Phosphorous Oxygen-Cluster Ions
14. 10. 201017:00 Radosław WłodarczykStructure of crystalline silica sheet on Ru(0001)
14. 10. 201016:30 Gang FengCu/MgO
07. 10. 201016:45 Jianwen Liu, Ph. D.Selective Oxidation of Propene by Vanadium Oxide Sites Supported on Silica (Part III)
07. 10. 201016:00 Lei Cheng, Ph. D.Glucose and Fructose Decomposition by Heterogeneous Catalysis
21. 09. 201011:45 Dr. Sergio TosoniTest talk for STC2010
21. 09. 201011:00 GiovanniMaria PicciniGold Nanowires: from Structure to Plasmons
09. 09. 201014:45 Dr. Cristina PopaO defective ceria surfaces
09. 09. 201014:00 Dr. Joachim PaierHybrid functionals including random phase approximation correlation and second-order screened exchange
26. 08. 201014:30 Dr. Andreas MavrantonakisStructure of MFU-1 and reactivity with O2. Periodic versus molecular models.
26. 08. 201014:00 Radosław WłodarczykGenetic algorithm for structure determination of gas phase clusters and surfaces – progress report IV
22. 07. 201016:00 Dr. Sergio TosoniInteraction of thio-ethers with Au(111): the role of the extra-lattice atoms
09. 07. 201014:00 Dr. Miguel FonzCH4 Adsorption on Mordenite
01. 07. 201014:00 Matthias BaldofskiGitterleerstellen in manganreichen Twip-Stählen
09. 06. 201014:30 Matthias PeterMolecular Beam studies combined with microcalorimetry
09. 06. 201014:00 Sabrina Sicolo, Ph. D.Interaction of CO with oxygen vacancies at MgO
02. 06. 201016:30 Dr. Kaido SillarCH4 adsorption in CPO-27-Mg
02. 06. 201016:00 Dr. Fawzi MohamedExploring PES using a flexible representation
20. 05. 201016:30 Asbjörn BurowInvestigation of Ce(m)O(n)Ne+ clusters
20. 05. 201016:00 Dr. Ling JiangUnknown.
06. 05. 201016:30 Jianwen Liu, Ph. D.Selective Oxidation of Propene by Vanadium Oxide Sites Supported on Silica (Part II)
06. 05. 201016:00 Gang FengAdsorption of Au and Cu on gamma-alumina surfaces
29. 04. 201016:00 Andrzej NiedzielaUnknown.
27. 04. 201010:00 Dr. Cristina PopaUnknown.
22. 04. 201016:15 Dr. Andreas MavrantonakisContinuation of MFU-1 study
22. 04. 201015:45 Karolina KwapieńLooking for an active center
25. 03. 201016:30 Dr. Andreas MavrantonakisCalculations 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
25. 03. 201016:00 Dr. Sergio TosoniUnknown.
11. 03. 201016:30 Sabrina Sicolo, Ph. D.Interaction of CO with oxygen vacancies at MgO
11. 03. 201016:00 Dr. Miguel FonzMordenite acid sites relative energy
04. 03. 201016:30 Dr. Fawzi MohamedUnknown.
04. 03. 201016:00 Dr. Kaido SillarUnknown.
25. 02. 201014:00 Dr. Angela BihlmeierOn the reactivity of non-IPR fullerenes: A quantum chemical study
18. 02. 201016:30 Torsten KerberAccurate quantum chemical calculations of reaction energies and barriers for hydrocarbons in zeolites
18. 02. 201016:00 Asbjörn BurowDFT energy of the periodic electron density
17. 02. 201014:00 Dr. Andrei KirilyukTransition metal oxide clusters: from vibrational spectroscopy to magnetic properties
08. 02. 201016:00 Dr. Sergey LevchenkoSpecial research seminar about Li-doped MgO (everybody from the group is welcome, but is not requested to participate)
29. 01. 201014:45 Benjamin HelmichUnknown.
29. 01. 201014:15 Radosław WłodarczykGenetic algorithm for structure determination of gas phase clusters and surfaces – progress report III
21. 01. 201014:00 Dr. Daniel BoeseFrom ab inito methods to the development of new force fields: Intermolecular Interactions
07. 01. 201016:30 Dr. Sergio TosoniUnknown.
07. 01. 201016:00 Dr. Andreas MavrantonakisOxygenation and oxidation reactions in MFU-1 (part II.2)
17. 12. 200916:30 Dr. Andreas MavrantonakisOxygenation and oxidation reactions in MFU-1 (part II)
17. 12. 200916:00 Andrzej NiedzielaEfficient methods for structure optimization of large systems and their applications to problems of heterogeneous catalysis
04. 12. 200914:00 Dr. Miguel FonzAcid sites on Mordenite
03. 12. 200914:30 Gang FengGrowth of Cu and Au on gamma-alumina surface
03. 12. 200914:00 Prof. Haijun JiaoCO Activation and Reaction on Heterogeneous Catalysis
20. 11. 200914:00 Dr. Joachim FriedrichThe Incremental Scheme for Local Electron Correlation Calculations From Solids to Molecules and Back
19. 11. 200916:00 Prof. Reinhard Schomäckerkinetic models for oxidative coupling of methane
12. 11. 200914:30 Ivana Matanovic, Ph. D.Multidimensional quantum dynamics: molecules confined in porous materials
12. 11. 200914:00 Dr. Cristina PopaMethanol on ceria surfaces
03. 11. 200916:30 Karolina KwapieńStructures of (MgnOn+1)+ gas phase clusters
03. 11. 200916:00 Dr. Eduardo FabianoThe role of exact exchange in the theoretical description of organic/metal interfaces
28. 10. 200914:00 Dr. Alexei BagretsDensity functional theory methods applied to transport phenomena in molecular junctions
15. 10. 200916:00 Dr. Ling JiangVibrational Spectroscopy of Microhydrated Magnesium Nitrate Clusters (from the group of Dr. habil. Knut R. Asmis)
06. 10. 200910:00 Dr. Roberto MilliniEni Carbon Silicates: a New Class of Silica-Based Crystalline Porous Hybrid Organic-Inorganic Materials
24. 09. 200916:30 Dr. Miguel FonzProton CH4 exchange in Mordenite
24. 09. 200916:00 Jianwen Liu, Ph. D.Selective Oxidation of Propene by Vanandium Oxide sites on Silica Support (Part 1)
22. 09. 200914:30 Dr. Kaido SillarUnknown.
22. 09. 200914:00 Prof. Jürgen EckertUnknown.
11. 09. 200914:00 Torsten Kerbertrial lecture for SPP 1155
03. 09. 200914:30 Asbjörn BurowComputation of exchange correlation energies — A numerical integration on the grid
03. 09. 200914:00 Dr. Maxim TafipolskyAccurate Force Fields for Molecular Simulations of Metal-Organic Frameworks
27. 08. 200916:30 Radosław WłodarczykGenetic algorithm for structure determination of gas phase clusters and surfaces – progress report II
27. 08. 200916:00 Dr. Andreas MavrantonakisRedox-Active MOF-5 Isotypes: Novel Entatic State Catalysts?
20. 08. 200916:00 Dr. Artur GalstyanAccurate Redox Potentials of Mononuclear Iron, Manganese and Nickel Model Complexes
16. 07. 200916:30 Gang FengGrowth of Copper on gamma-alumina Surfaces: A Computational Study
16. 07. 200916:00 Sabrina Sicolo, Ph. D.Unknown.
16. 07. 200911:15 Martin Fuchstheory seminar: pseudopotentials
02. 07. 200916:00 Karolina Kwapień(MgO)n-1LiO clusters-reactivity study
25. 06. 200916:00 Supawadee Namuangruk, Ph. D.Unknown.
12. 06. 200911:00 Dr. Fawzi MohamedUnknown.
28. 05. 200916:30 Asbjörn BurowNumerical Integration Scheme for the Computation of Exchange Correlation Energies
28. 05. 200916:00 Dr. Sergio TosoniAccurate calculations on CH4/MgO: DFT+D compared to MP2 and CCSD(T)
28. 05. 200911:15 Dr. Fawzi Mohamedtheory seminar: periodic DFT with plane waves
27. 05. 200913:15 Dr. Fawzi Mohamedtheory seminar: periodic DFT with plane waves
20. 05. 200913:15 Priv.-Doz. Dr. Marek Sierkatheory seminar: The fast multipole method
15. 05. 200909:00 Asbjörn Burowtheory seminar: Periodic DFT with local basis functions
14. 05. 200916:30 Dr. Kaido SillarCH4 adsorption in CPO-27-Mg
14. 05. 200916:00 Jianwen Liu, Ph. D.Theoretical Study on the 4 angstroems Carbon Nanotube Growth Mechanisms inside Microporous AlPO4-5 (Part I) & Selective Oxidation of Propene/Propane by Vanadium Oxide sites on Silica Support (Part II)
07. 05. 200916:00 Gang FengComputations on Catalytic Hydrogen Transfer over Cu/gamma-Alumina Surfaces
30. 04. 200916:30 Radosław WłodarczykUnknown.
30. 04. 200916:00 Andrzej NiedzielaElectronic Structure and Reactivity of the σ-Complex of Benzene and FeIV O, a Model of the Cytochrome P450 Active Site. DFT, CASSCF and CASPT2 modeling
23. 04. 200914:00 Karolina KwapieńUnknown.
22. 04. 200910:45 Dr. Fawzi MohamedUnknown.
21. 04. 200914:00 Prof. Petr NachtigallCorrecting DFT for the description of weak inter-molecular interactions: DFT/CC method
09. 04. 200912:00 Supawadee Namuangruk, Ph. D.Disproportionation of m-xylene over zeolites
09. 04. 200911:30 Dr. Laurence GregoriadesSelective Oxidation Reactions on Molybdena-Based Catalysts-Part VI
27. 03. 200911:45 Priv.-Doz. Dr. Marek SierkaQuantenchemie für größere Systeme: Methodenentwicklung und Anwendungen in der heterogenen Katalyse
27. 03. 200911:00 Dr. Sergio TosoniAccurate calculations on CH4/MgO and Adsorption of thio-phenyl-ether on Au(111)
12. 02. 200916:45 Priv.-Doz. Dr. Marek SierkaDFT study of Ce(n)O(m)z+ clusters & IR spectra
12. 02. 200916:00 Dr. Kaido SillarUnknown.
05. 02. 200914:45 Asbjörn BurowCoulomb energies of periodic systems calculated with RIPER
05. 02. 200914:00 Dr. Andreas MavrantonakisDFT and ab initio study of dihydrogen interaction with Metal-Organic Frameworks, via physisorption and chemisorption mechanisms
27. 01. 200916:00 Gang FengMechanism of catalytic transfer hydrogenation over Cu/gamma-alumina: a computational study
22. 01. 200914:15 Prof. Dr. Claudia Ambrosch-DraxlThe van der Waals Density Functional: Implementation, Applications, and Performance
09. 01. 200911:30 Dr. Fawzi MohamedUnknown.
09. 01. 200911:00 Supawadee Namuangruk, Ph. D.Unknown.
18. 12. 200815:30 Radosław WłodarczykUnknown.
18. 12. 200815:00 Karolina KwapieńStructures of Li-doped MgO gas phase clusters
11. 12. 200816:30 Dr. Witold PiskorzUnknown.
11. 12. 200816:00 Torsten KerberUnknown.
20. 11. 200816:30 Dr. Laurence GregoriadesSelective Oxidation Reactions on Molybdena-Based Catalysts: Part V
20. 11. 200816:00 Dr. Sergio TosoniProgress report on alkene adsorption on Cu and MgO
20. 11. 200814:00 Andreas Bick, Ph. D.Webinar for the *Materials And Processes Simulations Platform* (MAPS)
14. 11. 200814:00 Rene WindiksInteractive GoVASP Webinar
13. 11. 200816:30 Asbjörn BurowPeriodic Density Fitting & Cerium oxide molecules in gas phase
13. 11. 200816:00 Dr. Kaido SillarGas adsorption in MOF-5: from hydrogen to methane
29. 10. 200816:00 Dr. Fawzi MohamedMgO: F centers and CO
23. 10. 200816:00 Supawadee Namuangruk, Ph. D.Disproportionation of m-xylene on mordenite
15. 10. 200813:00 Marc PritzschePh. D. defence
13. 10. 200811:00 Marc PritzscheTest lecture for the Ph. D. defence
09. 10. 200814:15 Prof. Dr. Jens K. NørskovTailoring of Surface Chemical Properties using Electronic Structure Theory
06. 10. 200814:00 Dimitrij RappoportDescribing Molecular Structures and Properties with Density Functional Theory
02. 10. 200816:00 Javier Carrasco, Ph. D.One dimensional ice growth on Cu(110): a novel ice structure built from pentagons
02. 10. 200815:00 Dr. Georg HeimelOrganic/Metal Interfaces: Challenges for first-principles calculations
11. 09. 200816:00 Torsten KerberUnknown.
11. 09. 200815:30 Lucas GrajciarUnknown.
11. 09. 200815:00 Radosław WłodarczykImplementation of the TDDFT method and its extension aiming at improving energies of excited states having significant admixture of doubly excited configurations
04. 09. 200816:30 Dr. Witold PiskorzProgress Report
04. 09. 200816:00 Dr. Thomas SteinkeAnforderungen aus Projekten der Arbeitsgruppe am HLRN
28. 08. 200816:30 Dr. Sergio TosoniAdsorption of n-alkanes on copper (111) and MgO (100): the role of dispersion
28. 08. 200816:00 Dr. Kaido SillarHydrogen adsorption in MOF-5. Progress report on adsorption isotherms
17. 07. 200816:30 Marc PritzscheQM and QM/MM Calculations on Models for Supported Vanadia Catalysts - Oxidation of Methanol and the Influence of Dispersion
17. 07. 200816:00 Karolina Kwapień(MgO)n+ clusters - reactivity studies
10. 07. 200816:30 Dr. Cristina PopaDFT studies of VOx/CeO2 systems
10. 07. 200816:00 Dr. Fawzi MohamedSurface Energy Calculation, MgO & F defects, and a small excursus on programming
02. 07. 200814:00 Fedor Goumans, Ph. D.Astrochemistry on surfaces
26. 06. 200814:30 Priv.-Doz. Dr. Marek SierkaHochleistungsrechner - das virtuelle Labor der Katalyse
26. 06. 200814:00 Robert BarthelGrowth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium
13. 06. 200814:30 Dr. Yoshiki ShimodairaSurface properties of gamma-Alumina catalyst: Part III
13. 06. 200814:00 Dr. Laurence GregoriadesSelective Oxidation Reactions on Molybdena-Based Catalysts: Part IV
05. 06. 200816:30 Asbjörn BurowSingle Oxygen Vacancies on (111) Surfaces of Ceria
05. 06. 200816:00 Dr. Veronica Ganduglia-PirovanoOxygen vacancies and electron localization on CeO2(111): surface vs. subsurface
22. 05. 200816:30 Torsten KerberProgress Report
22. 05. 200816:00 Dr. Jens Döbler(MgO)n+ cluster cations - What can possibly go wrong?
24. 04. 200816:30 Dr. Kaido SillarComputational study of hydrogen adsorption in MOF-5. Adsorption isotherms.
24. 04. 200816:00 Dr. Sergio TosoniModelling of hydrocarbons adsorption on Cu surfaces
11. 04. 200814:30 Dr. Witold PiskorzOxidative dehydrogenation of propane on vanadyl exchanged silsesquioxane
11. 04. 200814:00 Dr. Cristina PopaDFT studies of f electrons containing systems
13. 03. 200816:30 Dr. Fawzi MohamedFirst results of the Al2O3 fit
13. 03. 200816:00 Marc PritzscheQM Calculations on Models for Supported Vanadia Catalysts - Dissociative adsorption of methanol on different model systems
28. 02. 200814:30 Dr. Alexander HofmannThe misery of CO in CPO-27-Ni
28. 02. 200814:00 Karolina KwapieńOxidative Coupling of Methane
09. 02. 200815:00 Dr. Christian TumaUnknown.
07. 02. 200814:30 Dr. Laurence GregoriadesSelective Oxidation Reactions on Molybdena-Based Catalysts: Part III
07. 02. 200814:00 Dr. Yoshiki ShimodairaSurface properties of gamma-Alumina catalysts: Part II
02. 02. 200815:30 Sabrina Sicolo, Ph. D.Unknown.
24. 01. 200814:30 Asbjörn BurowPeriodic Fast Multipole Method for Gaussian Basis functions
24. 01. 200814:00 Torsten KerberPBE + D: graphite
12. 01. 200815:30 Dr. Claudio GrecoUnknown.
10. 01. 200814:30 Dr. Jens DöblerConsiderations on the accuracy of B3LYP for hydrogen abstraction reactions
10. 01. 200814:00 Dr. Veronica Ganduglia-PirovanoCake and Coffee

Inhalt der alten Seminarseite

  • 01. 11. 2007 Prof. Dennis Salahub
  • 01. 11. 2007 Dr. Yoshiki Shimodaira
  • 18. 10. 2007 Dr. Laurence Gregoriades
  • 18. 10. 2007 Asbjörn Burow
  • 04. 10. 2007 Torsten Kerber
  • 04. 10. 2007 Dr. Jens Döbler
  • 20. 09. 2007 Marc Pritzsche
  • 20. 09. 2007 Dr. Yoshiki Shimodaira
  • 12. 09. 2007 Dr. Fawzi Mohamed
  • 12. 09. 2007 Dr. Christian Tuma
  • 23. 08. 2007 Dr. Rémy Fortrie
  • 19. 07. 2007 Dr. Mikhail V. Vener
  • 13. 07. 2007 Dr. Kaido Sillar
  • 13. 07. 2007 Dr. Alexander Hofmann
  • 28. 06. 2007 Dr. Verónica Ganduglia-Pirovano
  • 28. 06. 2007 Dr. Laurence Gregoriades
  • 14. 06. 2007 Dr. Christian Hess
  • 24. 05. 2007 Asbjörn Burow (14:30)
  • 24. 05. 2007 Torsten Kerber (14:00)
  • 10. 05. 2007 Dr. Jens Döbler (14:30)
  • 10. 05. 2007 Dr. Fawzi Mohamed (14:00)
  • 26. 04. 2007 Fabian Pauly
  • 19. 04. 2007 Dr. Marek Sierka
  • 29. 03. 2007 Karolina Kwapień
  • 22. 03. 2007 Hongting Shi
  • 22. 03. 2007 Dr. Christian Tuma
  • 08. 03. 2007 Dr. Rémy Fortrie (14:30)
  • 08. 03. 2007 Tanya Kumanova Todorova (14:00)
  • 23. 02. 2007 Marek Sierka (11:30)
  • 23. 02. 2007 Marc Pritzsche (11:00)
  • 08. 02. 2007 Dr. Alexander Hofmann (14:45)
  • 08. 02. 2007 Theodoor de Jong (14:00)
  • 01. 02. 2007 Torsten Kerber (14:30)
  • 01. 02. 2007 Asbjörn Burow (14:00)
  • 16. 01. 2007 Dr. Witold Piskorz (14:00)
  • 11. 01. 2007 Dr. Jens Döbler (14:30)
  • 11. 01. 2007 Dr. Verónica Ganduglia-Pirovano (14:00)
  • 15. 12. 2006 Prof. Piero Ugliengo (11:00)
  • 30. 11. 2006 Tanya Kumanova Todorova (16:00)
  • 16. 11. 2006 Marc Pritzsche (14:30)
  • 16. 11. 2006 Torsten Kerber (14:00)
  • 14. 11. 2006 Julia Borowka (14:00)
  • 09. 11. 2006 Fernando Ruipérez (17:15)
  • 02. 11. 2006 Jan Sielk (16.30)
  • 02. 11. 2006 Dr. Alexander Hofmann
  • 19. 10. 2006 Dr. Rémy Fortrie (16.30)
  • 19. 10. 2006 Dr. Jens Döbler
  • 19. 07. 2006 Fawzi Mohamed (Wednesday, 3 p.m.!)
  • 20. 04. 2006 Oliver Pieper
  • 01. 03. 2006 Sergio Tosoni (on Wednesday!)
  • 28. 02. 2006 Dr. Juarez L. F. Da Silva (on Tuesday!)
  • 12. 01. 2006 Dr. Juarez L. F. Da Silva
  • 12. 12. 2005 Dr. Guilherme M. Arantes (14:00!)
  • 01. 12. 2005 Laurence Gregoriades
  • 24. 11. 2005 Hella Riede
  • 17. 11. 2005 Dr. Alexander Hofmann
  • 3. 11. 2005 Dr. Rémy Fortrie
  • 15. 9. 2005 Marc Pritzsche
  • 26. 8. 2005 Mikhail Vener (Friday, 3 p.m.!)
  • 27. 6. 2005 Torsten Kerber
  • 23. 6. 2005 O. A. von Lilienfeld-Toal
  • 25. 5. 2005 Petr Nachtigall
  • 25. 5. 2005 Pawel Rejmak
  • 12. 4. 2005 Tanya Todorova
  • 7. 4. 2005 Sandra Feyel, Xavier Rozanska
  • 6. 4. 2005 Stian Svelle
  • 7. 3. 2005 Juarez L. F. Da Silva
  • 4. 2. 2005 Andreas Heyden (11:30 a.m.!)
  • 1. 2. 2005 Georg Kresse (Newtonstr. 14, lecture hall 006, 5 p.m.!)
  • 8. 12. 2004 David Chatfield
  • 8. 12. 2004 Pawel Rejmak
  • 1. 12. 2004 Andreas Thissen
  • 9. 11. 2004 Momoji Kubo
  • 21. 10. 2004 Stepan Sklenak
  • 16. 9. 2004 Marek Sierka
  • 9. 9. 2004 Christian Tuma
  • 26. 8. 2004 Juarez L. F. Da Silva
  • 19. 8. 2004 Horia Metiu
  • 19. 7. 2004 Claudio J. A. Mota
  • 15. 7. 2004 Gernot Katzer
  • 24. 6. 2004 Gabriele Ricchiardi
  • 24. 6. 2004 Marc Pritzsche
  • 16. 6. 2004 Gernot Katzer
  • 14. 5. 2004 Otto Anatole von Lilienfeld-Toal
  • 13. 5. 2004 Francesc Illas
  • 6. 5. 2004 Torsten Kerber
  • 1. 4. 2004 Jürgen Full
  • 30. 3. 2004 David Chatfield
  • 15. 3. 2004 Sandro Jahn
  • 9. 3. 2004 Gernot Katzer
  • 10. 7. 2003 Bernd Meyer
  • 25. 6. 2003 Mikhail Vener
  • 19. 6. 2003 M. Verónica Ganduglia-Pirovano
  • 22. 4. 2003 Marc Pritzsche
  • 22. 4. 2003 Tanya Kumanova Todorova
  • 22. 4. 2003 Antonio Torrisi
  • 9. 4. 2003 Veronika Brázdová
  • 27. 3. 2003 M. Verónica Ganduglia-Pirovano
  • 13. 3. 2003 Mariona Sodupe Roure
  • 4. 2. 2003 Dominik Kröner
  • 24. 1. 2003 Gernot Katzer
  • 17. 1. 2003 Mikhail Vener
  • 13. 12. 2002 Ville Nieminen
  • 15. 11. 2002 Reuben Brown
  • 14. 11. 2002 Jörg-Rüdiger Hill
  • 8. 10. 2002 Barbara Mróz
  • 19. 9. 2002 Tanya Kumanova Todorova
  • 18. 9. 2002 Ville Nieminen
  • 19. 7. 2002 Meike Reinhold
  • 11. 7. 2002 Verónica Ganduglia-Pirovano and Veronika Brázdová
  • 13. 6. 2002 Michael Bühl
  • 12. 6. 2002 Dominik Marx
  • 8. 5. 2002 James F. Haw
  • 29. 4. 2002 Dirk Zahn
  • 19. 4. 2002 Alexander Hofmann
  • 11. 4. 2002 Veronika Brázdová
  • 14. 3. 2002 Christian Tuma
  • 7. 3. 2002 Louis A. Clark
  • 18. 10. 2001 Sindre Lillehaug
  • 27. 9. 2001 Hélène Duclusaud
  • 24. 9. 2001 Alessio Filippetti
  • 19. 7. 2001 Jean-Claude Volta (conference room, r. 006), 17:00
  • 19. 7. 2001 Wolf Widdra (conference room, r. 006)
  • 5. 7. 2001 Randall Q. Snurr
  • 4. 7. 2001 Sonja Müller (11:00!)
  • 21. 6. 2001 Veronika Brázdová
  • 14. 6. 2001 Victor Henrich (conference room, r. 006), 17:00
  • 7. 6. 2001 Anne-Laure Thomas Derepas
  • 31. 5. 2001 Thorsten Klüner
  • 10. 5. 2001 Annick Goursot (conference room, r. 006)
  • 19. 4. 2001 Xavier Rozanska
  • 8. 3. 2001 Louis Clark
  • 1. 3. 2001 Robert Berger
  • 22. 2. 2001 Sergei Vyboishchikov
  • 15. 2. 2001 Veronica Ganduglia-Pirovano (14:00!)
  • 8. 2. 2001 Maria Elena Grillo
  • 1. 2. 2001 Alk Dransfeld
  • 25. 1. 2001 Alexander Hofmann
  • 18. 12. 2000 Uwe Richter
  • 1. 12. 2000 Werner Györrfy
  • 1. 12. 2000 Ata Ollah Roudgar
  • 16. 11. 2000 Olaf Hübner
  • 13. 11. 2000 Günter Klatt (on Monday!)
  • 6. 11. 2000 Georg Rollmann
  • 12. 10. 2000 Max C. Holthausen (11.00 a.m.! )
  • 4. 10. 2000 Louis A. Clark (on Wednesday!)
  • 22. 8. 2000 Jan Schöneboom (Achtung: 11.00 Uhr!)
  • 13. 7. 2000 Gerd Berghold
  • 10. 7. 2000 Nikos Doltsinis
  • 15. 6. 2000 Georg Kresse
  • 8. 6. 2000 Peter Kratzer
  • 19. 5. 2000 Anatoli A. Korkin
  • 18. 5. 2000 Dan Farcasiu
  • 8. 5. 2000 Zbigniew Romanowski
  • 30. 3. 2000 Vladimir Murashov
  • 28. 3. 2000 Jian Wang
  • 10. 2. 2000 Martin Brändle
  • 14. 1. 2000 Esther C.E. Rosenthal
  • 13. 1. 2000 Piero Ugliengo

    • 01. 11. 2007

    Speaker
    Prof. Dennis Salahub
    Title
    van der Waals in DFT
    From
    University of Calgary, Department of Chemistry

    01. 11. 2007

    Speaker
    Dr. Yoshiki Shimodaira
    Title
    Surface properties of transition metal oxide catalyst in hydration conditions
    From
    Humboldt University Berlin, Department of Chemistry

    18. 10. 2007

    Speaker
    Dr. Laurence Gregoriades
    Title
    Selective Oxidation Reactions on Molybdena-Based Catalysts: Part II
    From
    Humboldt University Berlin, Department of Chemistry

    18. 10. 2007

    Speaker
    Asbjörn Burow
    Title
    Periodic DFT in TURBOMOLE - How to fit the density?
    From
    Humboldt University Berlin, Department of Chemistry

    04. 10. 2007

    Speaker
    Torsten Kerber
    Title
    About Fitting of Dispersion Parameters
    From
    Humboldt University Berlin, Department of Chemistry

    04. 10. 2007

    Speaker
    Dr. Jens Döbler
    Title
    Activation of Methane by Al8O12+
    From
    Humboldt University Berlin, Department of Chemistry

    20. 09. 2007

    Speaker
    Marc Pritzsche
    Title
    QM/MM Calculations on Models for Supported Vanadia Catalysts - New Results on the ODH of Propane
    From
    Humboldt University Berlin, Department of Chemistry

    20. 09. 2007

    Speaker
    Dr.Yoshiki Shimodaira
    Title
    A Density Functional Study of Redox Reactions on Photo- and Electrode-catalysts
    From
    Humboldt University Berlin, Department of Chemistry

    12. 09. 2007

    Speaker
    Dr. Fawzi Mohamed
    Title
    Density fitting and embedding using extended (gaussian) charges
    From
    Humboldt University Berlin, Department of Chemistry

    12. 09. 2007

    Speaker
    Dr. ChristianTuma
    Title
    Cluster model barrier heights for the methylation of alkenes in zeolites
    From
    Humboldt University Berlin, Department of Chemistry

    23. 08. 2007

    Speaker
    Dr. Rémy Fortrie
    Title
    V2O5(001) surface metal to isolator transition investigated by Density Functional Theory and Monte Carlo simulations
    From
    Humboldt University Berlin, Department of Chemistry

    19. 07. 2007

    Speaker
    Dr. Mikhail V. Vener
    Title
    Towards the quantitative description of the H-bonds in the alanine-based secondary structures. The IR frequency shifts and electron-density features
    From
    Mendeleev Univ. of Chem. Tech., Department of Quantum Chemistry

    13. 07. 2007

    Speaker
    Dr. Kaido Sillar
    Title
    Computational description of interaction between MOF-5 and hydrogen
    From
    Humboldt University Berlin, Department of Chemistry

    13. 07. 2007

    Speaker
    Dr. Alexander Hofmann
    Title
    Interaction of probe molecules with CPO-27-Ni examined by periodic DFT calculations
    From
    Humboldt University Berlin, Department of Chemistry

    28. 06. 2007

    Speaker
    Dr. Verónica Ganduglia-Pirovano
    Title
    Self-assembled gold chains on an alumina thin film; let's count electrons
    From
    Humboldt University Berlin, Department of Chemistry

    28. 06. 2007

    Speaker
    Dr. Laurence Gregoriades
    Title
    Selective Oxidation Reactions on Molybdena-Based Catalysts: Part I
    From
    Humboldt University Berlin, Department of Chemistry

    14 06. .2007

    Speaker
    Dr. Christian Hess
    Title
    Synthese, Charakterisierung und Anwendung nanostrukturierter Vanadiumoxid-Modellkatalysatoren für Partialoxidation
    From
    Fritz-Haber-Institut, Anorganische Chemie

    24. 05. 2007

    Speaker
    Asbjörn Burow
    Title
    Fast Multipole Embedding for CaF2 and CeO2 and their defects
    From
    Humboldt University Berlin, Department of Chemistry

    24. 05. 2007

    Speaker
    Torsten Kerber
    Title
    Transferability of C6-Parameters
    From
    Humboldt University Berlin, Department of Chemistry

    10. 05. 2007

    Speaker
    Dr. Jens Döbler
    Title
    Methanol Oxidation on Partially Reduced V2O3 Surfaces
    From
    Humboldt University Berlin, Department of Chemistry

    10. 05. 2007

    Speaker
    Dr. Fawzi Mohamed
    Title
    Embedding Transition Metal Oxides: First Steps
    From
    Humboldt University Berlin, Department of Chemistry

    26. 04. 2007

    Speaker
    Fabian Pauly
    Title
    From conductance histograms of metallic atomic contacts to electron transport in single-molecule contacts
    From
    Institut für Theoretische Festkörperphysik, University of Karlsruhe

    19. 04. 2007

    Speaker
    Dr. Marek Sierka
    Title
    Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment
    From
    Department of Chemistry, Humboldt University

    29. 03. 2007

    Speaker
    Karolina Kwapień
    Title
    Activation Mechanism of C-H Bond in Aromatic Compounds on the Different Types of Iron Centres
    From
    Department of Theoretical Chemistry, Jagiellonian University Cracow

    22. 03. 2007

    Speaker
    Hongting Shi
    Title
    Defect structure and optical properties of CaF2
    From
    Department of Physics, University of Osnabrück

    22. 03. 2007

    Speaker
    Dr. Christian Tuma
    Title
    Proton exchange reactions of methane in Bronsted acid zeolites
    From
    Department of Chemistry, Humboldt University

    08. 03. 2007

    Speaker
    Dr. Rémy Fortrie
    Title
    Monte Carlo simulations applied to VOx/k-Al2O3
    From
    Department of Chemistry, Humboldt University

    08. 03. 2007

    Speaker
    Tanya Kumanova Todorova
    Title
    Vanadium Oxides on Aluminum Oxide Supports: Metastable k-Al2O3(001) Compared to a-Al2O3(0001)
    From
    Institute of Chemistry, Humboldt University

    23. 02. 2007

    Speaker
    Marek Sierka
    Title
    Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment
    From
    Institute of Chemistry, Humboldt University

    23. 02. 2007

    Speaker
    Marc Pritzsche
    Title
    Fourth progress report
    From
    Institute of Chemistry, Humboldt University

    08. 02. 2007

    Speaker
    Dr. Alexander Hofmann
    Title
    The system vanadia/water/zirconia and its reducibility
    From
    Institute of Chemistry, Humboldt University

    08. 02. 2007

    Speaker
    Theodoor de Jong
    Title
    Rational design of catalysts: How the interplay of Activation Strain and TS interaction determines barrier heights
    From
    Theoretical Chemistry, Vrije Universiteit Amsterdam

    01. 02. 2007

    Speaker
    Torsten Kerber
    Title
    DFT+D: First Applications
    From
    Institute of Chemistry, Humboldt University

    01. 02. 2007

    Speaker
    Asbjörn Burow
    Title
    Embedded Cluster Modeling of Ceria
    From
    Institute of Chemistry, Humboldt University

    16. 01. 2007

    Speaker
    Dr. Witold Piskorz
    Title
    Molecular description of catalytic reaction steps through DFT modeling
    From
    Faculty of Chemistry, Jagiellonian University

    11. 01. 2007

    Speaker
    Dr. Jens Döbler
    Title
    Reactions of V4O10+ with small alkanes
    From
    Institute of Chemistry, Humboldt University

    11. 01. 2007

    Speaker
    Dr. Verónica Ganduglia-Pirovano
    Title
    The content of the presentation is currently unknown
    From
    Institute of Chemistry, Humboldt University

    15. 12. 2006

    Speaker
    Prof. Piero Ugliengo
    Title
    Role of Calcium Hydroxyapatite in Bioglasses: ab-initio characterization of its surface properties
    From
    Universita' di Torino, Dipartimento di Chimica IFM

    30. 11. 2006

    Speaker
    Tanya Kumanova Todorova
    Title
    Vanadium Oxides Supported on a Thin Silica Film Grown on a Mo(112) Substrate: A DFT Study
    From
    Institute of Chemistry, Humboldt University

    16. 11. 2006

    Speaker
    Marc Pritzsche
    Title
    Progress Reports
    From
    Institute of Chemistry, Humboldt University

    16. 11. 2006

    Speaker
    Torsten Kerber
    Title
    Progress Reports
    From
    Institute of Chemistry, Humboldt University

    14. 11. 2006

    Speaker
    Julia Borowka
    Title
    Quantum chemical calculations on the copper(II) catalyzed Michael reaction
    From
    Technische Universität Berlin, Institut für Chemie

    09. 11. 2006

    Speaker
    Fernando Ruipérez
    Title
    Structure and spectroscopy of lanthanide and actinide impurities in ionic crystals
    From
    Universidad Autónoma de Madrid, Group of Solid State Quantum Chemistry

    02. 11. 2006

    Speaker
    Jan Sielk
    Title
    Theoretische Untersuchungen zu Adsorptionsvorgängen an Zeolithoberflächen
    From
    Institut für Physikalische Chemie, RWTH Aachen

    02.11. 2006

    Speaker
    Dr. Alexander Hofmann
    Title
    Defects in Sulphated Zirconia
    From
    Institut für Chemie, Humboldt-Universität zu Berlin

    19. 10. 2006

    Speaker
    Dr. Rémy Fortrie
    Title
    Statistical modeling of supported vanadia oligomers
    From
    Institut für Chemie, Humboldt-Universität zu Berlin

    19. 10. 2006

    Speaker
    Dr. Jens Döbler
    Title
    Structures and spectra of aluminum oxide ions
    From
    Institut für Chemie, Humboldt-Universität zu Berlin

    19. 07. 2006

    Speaker
    Fawzi Mohamed
    Title
    Advanced simulations techniques with CP2K
    From
    ETH Zurich, Department of Chemistry and Applied Biosciences, Computational Science

    20. 04. 2006

    Speaker
    Oliver Pieper
    Title
    Photoinduzierter Ferromagnetismus in verdünnten magnetischen Halbleitern
    From
    Berlin

    01. 03. 2006

    Speaker
    Sergio Tosoni
    Title
    The application of local basis set to condensed phase systems; new results with the CRYSTAL code
    From
    at present: Humboldt-Universität zu Berlin

    28. 02. 2006

    Speaker
    Dr. Juarez L. F. Da Silva
    Title
    DFT+U calculations for bulk cerium oxides: A systematic study
    From
    Humboldt-Universität zu Berlin

    12. 01. 2006

    Speaker
    Dr. Juarez L. F. Da Silva
    Title
    Surface versus sub-surface oxygen vacancies: Experimental and DFT results
    From
    Humboldt-Universität zu Berlin

    12. 12. 2005

    Speaker
    Dr. Guilherme M. Arantes
    Title
    Free-energy profiles for catalysis by phosphatases and electronic structure of compounds with many unpaired electrons
    From
    University of Warwick, Quantum Chemistry Group

    01. 12. 2005

    Speaker
    Laurence Gregoriades
    Title
    Organometallic Pn-Ligand Complexes as Supramolecular Building Blocks
    From
    Universität Regensburg, Institut für Anorganische Chemie

    24. 11. 2005

    Speaker
    Hella Riede
    Title
    Theoretical 1H-NMR Studies Applied to Fluorescent-marked DNA Duplexes
    From
    Universität Tübingen, Abteilung Theoretische Chemie

    17. 11. 2005

    Speaker
    Dr. Alexander Hofmann
    Title
    Transition structures of the oxidative activation of n-butane by sulphated zirconia
    From
    Humboldt-Universität Berlin, Institut für Chemie

    3. 11. 2005

    Speaker
    Dr. Rémy Fortrie
    Title
    Report on previous activities and presentation
    of the current project: from two-photon spectroscopy
    to kinetic modelling
    From
    Humboldt-Universität Berlin, Institut für Chemie

    15. 9. 2005

    Speaker
    Marc Pritzsche
    Title
    QM/MM Calculations on Models for Supported Vanadia Catalysts - Second Progress Report
    From
    Humboldt-Universität Berlin, Institut für Chemie

    26. 8. 2005

    Speaker
    Mikhail Vener
    Title
    Periodic DFT dynamic simulations of H2On:H-CHA, n=1,2,3
    From
    at present: Humboldt-Universität Berlin, Institut für Chemie

    27. 6. 2005

    Speaker
    Torsten Kerber
    Title
    Empirical Dispersion Correction for DFT
    From
    Humboldt-Universität Berlin, Institut für Chemie

    23. 6. 2005

    Speaker
    O. A. von Lilienfeld-Toal
    Title
    Variational Particle Number Approach for Rational Compound Design
    From
    Swiss Federal Institute of Technology EPFL, Lausanne

    25. 5. 2005

    Speaker
    Petr Nachtigall
    Title
    From

    25. 5. 2005

    Speaker
    Pawel Rejmak
    Title
    DFT calculations on Cu(I) exchanged faujasite
    From
    Krakow, Poland

    12. 4. 2005

    Speaker
    Tanya Todorova
    Title
    Structure, stability and reducibility of alumina supported vanadium oxides:
    A comparative study of κ- and α-Al2O3
    From
    Humboldt-Universität Berlin, Institut für Chemie

    7. 4. 2005
    Speaker
    Sandra Feyel
    Title
    Reactivity of VmOn+ Clusters - An Experimental Study
    From
    Technische Universität Berlin,Inst. f. Chemie, AK Prof. H. Schwarz
    Speaker
    Xavier Rozanska
    Title
    A density funtional theory study of the oxidative dehydrogenation of propane activated by V3O7+
    From
    Humboldt-Universität Berlin, Institut für Chemie

    6. 4. 2005
    Speaker
    Stian Svelle
    Title
    Hydrocarbons in Zeolites
    From
    Humboldt-Universität Berlin, Institut für Chemie

    7. 3. 2005

    Speaker
    Juarez L. F. Da Silva
    Title
    Report on the study of the VOx/CeO2 system by first-principle calculations
    From
    Humboldt-Universität Berlin, Institut für Chemie

    4. 2. 2005

    Speaker
    Andreas Heyden
    Title
    Comprehensive DFT-study of NO decomposition and simulation of related experiments over Fe-ZSM-5 from first principles
    From
    TU Hamburg-Harburg, Chemische Reaktionstechnik

    1. 2. 2005

    Speaker
    Georg Kresse
    Title
    Ultra-thin vanadium oxides on Rh(111) and the (0001) surface of V2O3: Insight from DFTt
    From
    Institut für Materialphysik, Universität Wien

    8. 12. 2004

    Speaker
    David Chatfield
    Title
    Brief presentation of a computational project
    From
    Florida International University,
    Department of Chemistry and Biochemistry

    8. 12. 2004

    Speaker
    Pawel Rejmak
    Title
    Progress report: DFT calculations on Cu+ ions in faujasite
    From
    Krakow, Poland

    1. 12. 2004

    Speaker
    Andreas Thissen
    Title
    Seminar on reduced V2O5 surfaces
    From
    Darmstadt

    9. 11. 2004

    Speaker
    Prof. Momoji Kubo
    Title
    Development of multi-physics quantum chemical molecular dynamics method and its application
    From
    Thohoku University, Department of Applied Chemistry, Japan

    21. 10. 2004

    Speaker
    Dr. Stepan Sklenak
    Title
    Oniom study of the reaction mechanism of the yeast cytosine deaminase enzyme
    From
    J. Heyrovsky Institute of Physical Chemistry,
    Academy of Sciences of the Czech Republic

    16. 9. 2004

    Speaker
    Dr. Marek Sierka
    Title
    Useful exponential scaling or how to calculate Coulomb energy of a brick
    From
    Humboldt-Universität Berlin, Institut für Chemie

    9. 9. 2004

    Speaker
    Christian Tuma
    Title
    Progress Report
    From
    Humboldt-Universität Berlin, Institut für Chemie

    26. 8. 2004

    Speaker
    Dr. Juarez L. F. Da Silva
    Title
    First-principle investigations of the multilayer relaxations of stepped Cu surfaces: DFT versus LEED results
    From
    Forschungszentrum Jülich GmbH,
    Institut für Festkörperforschung

    19. 8. 2004

    Speaker
    Prof. Dr. Horia Metiu
    Title
    Early work towards understanding propene epoxidation
    by Au clusters supported on TiO2
    From
    Department of Physics, Santa Barbara, U.S.A.

    19. 7. 2004

    Speaker
    Claudio J. A. Mota
    Title
    Formation of alkoxides through the interaction of alkylhalides
    with metal-exchanged zeolites
    From
    Universidade Federal do Rio de Janeiro, Instituto de Química

    15. 7. 2004

    Speaker
    Gernot Katzer
    Title
    Progress report
    From
    Humboldt-Universität Berlin, Institut für Chemie

    24. 6. 2004

    Speaker
    Gabriele Ricchiardi
    Title
    Hydrogen storage by physisorption? Studies on the interaction of molecular hydrogen with materials
    From
    Humboldt-Universität Berlin, Institut für Chemie

    24. 6. 2004

    Speaker
    Marc Pritzsche
    Title
    First-Principle Studies of Selective Oxidation Reaction on Supported Vanadia Catalysts - Progress Report I
    From
    Humboldt-Universität Berlin, Institut für Chemie

    16. 6. 2004

    Speaker
    Gernot Katzer
    Title
    Progress report
    From
    Humboldt-Universität Berlin, Institut für Chemie

    14. 5. 2004

    Speaker
    Otto Anatole von Lilienfeld-Toal
    Title
    Optimization of Molecular Properties and Structures by Density Functional Perturbation Theory
    From
    Swiss Federal Institute of Technology EPFL
    Laboratory of Computational Chemistry and Biochemistry, Lausanne

    13. 5. 2004

    Speaker
    Prof. Francesc Illas
    Title
    Quantum chemical approach to magnetic coupling in molecules and solids
    From
    Facultat de Quimica, Departament de Quimica Fisica,
    Universitat de Barcelona, Barcelona, Spain

    6. 5. 2004

    Speaker
    Torsten Kerber
    Title
    Vorstellung des Diplomthemas
    From
    Humboldt-Universität Berlin, Institut für Chemie

    1. 4. 2004

    Speaker
    Dr. Jürgen Full
    Title
    Quantenchemische Rechnungen zur Photodissoziation von CpMn(CO)3
    From
    Martin-Luther-Universität Halle-Wittenberg,
    Institut für Organische Chemie

    30. 3. 2004

    Speaker
    Dr. David Chatfield
    Title
    Theoretical and experimental study of the regioselectivity
    of Michael addition reactions
    From
    Florida International University,
    Department of Chemistry and Biochemistry

    15. 3. 2004

    Speaker
    Dr. Sandro Jahn
    Title
    Transferable interatomic potentials for ionic materials
    obtained from DFT calculations
    From
    University of Oxford, Physical and Theoretical Chemistry Laboratory

    9. 3. 2004

    Speaker
    Dr. Gernot Katzer
    Title
    Wavefunctions "Seeing" the Environment:
    QM/MM Embedding Containing the Environment Explicitly in the Hamiltonian
    From
    Humboldt-Universität Berlin, Institut für Chemie

    10. 7. 2003

    Speaker
    Dr. Bernd Meyer
    Title
    Structure and composition of the polar O-terminated ZnO surface
    in equilibrium with oxygen and hydrogen gas phases
    From
    Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum

    25. 6. 2003

    Speaker
    Dr. Mikhail Vener
    Title
    First principles study of the environmental effects on proton dynamics
    in strong hydrogen-bonded crystals: the case of H5O2+ClO4-
    From
    Humboldt-Universität Berlin, Institut für Chemie

    19. 6. 2003

    Speaker
    Dr. M. Verónica Ganduglia-Pirovano
    Title
    Stability of a partially reduced V2O5(001) surface
    in thermodynamic equilibrium with an O2 environment
    From
    Humboldt-Universität Berlin, Institut für Chemie

    22. 4. 2003

    Speaker
    Marc Pritzsche
    Title
    DFT-Calculations on modell systems for V2O5-layered catalysts
    regarding the mechanism for the oxidation of methanol
    From
    Humboldt-Universität Berlin, Institut für Chemie

    22. 4. 2003

    Speaker
    Tanya Kumanova Todorova
    Title
    Periodic density functional study on supported vanadium oxides:
    Progress report and some results
    From
    Humboldt-Universität Berlin, Institut für Chemie

    22. 4. 2003

    Speaker
    Antonio Torrisi
    Title
    Electron spin resonance of free carriers in porous silicon
    generated by surface adsorption
    From
    Faculty of Sciences of the University of Torino

    9. 4. 2003

    Speaker
    Veronika Brázdová
    Title
    Vibrational analysis in periodic systems
    From
    Humboldt-Universität Berlin, Institut für Chemie

    27. 3. 2003

    Speaker
    Dr. M. Verónica Ganduglia-Pirovano
    Title
    On the calculation of equilibrium structures of bulk materials
    From
    Humboldt-Universität Berlin, Institut für Chemie

    13. 3. 2003

    Speaker
    Prof. Mariona Sodupe Roure
    Title
    Proton transfer processes in radical cations. Quantum chemical studies
    From
    Universitat Autònoma de Barcelona, Departament de Química

    4. 2. 2004

    Speaker
    Dominik Kröner
    Title
    Quantum Selective Control of Molecular Chirality by Ultrashort Laser Pulses
    From
    Freie Universität Berlin, Institut für Chemie

    24. 1. 2003, 15:00

    Speaker
    Dr. Gernot Katzer
    Title
    Electrostatic Embedding into Periodic Environments
    using Point Charges and ab initio Model Potentials
    From
    Humboldt-Universität Berlin, Institut für Chemie

    17. 1. 2003, 15:00

    Speaker
    Dr. Mikhail Vener
    Title
    IR and INS spectra of the H5O2+ ion in crystal: the CPMD calculations
    From
    Humboldt-Universität Berlin, Institut für Chemie

    13. 12. 2002, 14:00

    Speaker
    Ville Nieminen
    Title
    Stability of Alkoxy Species Inside the Pores of Ferrierite
    From
    Abo Akademi University, Turku, Finnland

    15. 10. 2002, 14:00

    Speaker
    Dr. Reuben Brown
    Title
    Reactions of the hydroxyl radical with halogenated methanes
    From
    Technische Universität Berlin, Institut für Chemie

    14. 10. 2002, 11:00

    Speaker
    Dr. Jörg-Rüdiger Hill
    Title
    Anwendung von Kraftfeldrechnungen auf industrielle Probleme
    in der Bau-Chemie und Batterie-Technologie
    From
    Accelrys Inc., Unterhaching

    8. 10. 2002, 14:00

    Speaker
    Barbara Mróz
    Title
    Extremely Accurate Quantum Chemical Calculations
    of Molecular Properties
    From
    University of Silesia, Department of Theoretical Chemistry, Katowice

    19. 9. 2002, 15:00

    Speaker
    Tanya Kumanova Todorova
    Title
    Structure, Energy Spectra and Magnetic Properties of Polycyclic
    Aromatic Hydrocarbons with Defects
    From
    University of Sofia, Department of Physical Chemistry

    18. 9. 2002, 15:00

    Speaker
    Ville Nieminen
    Title
    Project presentation
    From

    19. 7. 2002, 17:15

    Speaker
    Dr. Meike Reinhold
    Title
    Nickel mediated C-F activation of aromatic systems
    From

    11. 7. 2002, 14:00

    Speakers
    Dr. Verónica Ganduglia-Pirovano and Veronika Brázdová
    Title
    Periodic DFT-calculations on vanadium oxide systems: A progress report
    Vibrational analysis of V deposited on a-alumina: How to model an experiment
    From
    Institute of Chemistry, Humboldt University, Berlin

    13. 5. 2002, 14:00

    Speaker
    Michael Bühl
    Title
    Molecular Dynamics of Transition-Metal Complexes:
    Effects on Structures and NMR Chemical Shifts
    From
    MPI Mülheim

    12. 5. 2002, 17:15

    Speaker
    Prof. Dominik Marx
    Title
    AFM im 'Virtuellen Labor': Von Goldclustern zu Nanodrähten
    From
    Ruhr-Universität Bochum

    8. 5. 2002, 14:00

    Speaker
    Prof. James F. Haw
    Title
    NMR studies on carbocations in zeolites
    From
    Loker Hydrocarbon Research Institute and Department of Chemistry
    University of Southern California

    29. 4. 2002, 11:00

    Speaker
    Dr. Dirk Zahn
    Title
    Quantum Simulation of Peptide Hydrolysis
    From
    Swiss Center for Scientific Computing, ETHZ, Schweiz

    19. 4. 2002, 14:00

    Speaker
    Dr. Alexander Hofmann
    Title
    Interactions of hydrocarbons with the pure and modified t-ZrO2(101) surface
    From
    Institute of Chemistry, Humboldt University, Berlin

    11. 4. 2002, 14:00

    Speaker
    Veronika Brázdová
    Title
    Models of catalytically relevant vanadium oxide systems
    From
    Institute of Chemistry, Humboldt University, Berlin

    14. 3. 2002, 14:00

    Speaker
    Christian Tuma
    Title
    Optimisation of the MP2 part for QM/MM calculations
    From
    Institute of Chemistry, Humboldt University, Berlin

    7. 3. 2002, 14:00

    Speaker
    Dr. Louis A. Clark
    Title
    Catalysis at the Border of Quantum Chemistry and Molecular Mechanics
    From
    Institute of Chemistry, Humboldt University, Berlin

    18. 10. 2001, 14:00

    Speaker
    Sindre Lillehaug
    From
    Bergen, Norway

    27. 9. 2001, 14:00

    Speaker
    Dr. Hélène Duclusaud
    Title
    Report about HD's PhD work
    From
    Institut de Recherches sur la Catalyse, Villeurbanne

    24. 9. 2001, 14:00

    Speaker
    Dr. Alessio Filippetti
    Title
    A first-principles pseudopotential approach to the study of magnetic perovskites and nitrides
    From
    Materials Research Laboratory, Santa Barbara

    19. 7. 2001, 17:00

    Speaker
    Dr. Jean-Claude Volta
    Title
    Dispersion of Vanadium Species on Oxide Supports:
    How to Control the Reactivity for Oxidative Dehydrogenation of Propane
    From
    Institut de Recherches sur la Catalyse, Villeurbanne

    19. 7. 2001

    Speaker
    Prof. Wolf Widdra
    Title
    1D-Nanostrukturen: Elektronische und phononische Eigenschaften von Adsorbatketten
    From
    Max-Born-Institut, Berlin

    5. 7. 2001

    Speaker
    Prof. Randall Q. Snurr
    Title
    Multicomponent diffusion in nanoporous materials
    From
    Department of Chemical Engineering, Northwestern University,
    Evanston, IL, USA

    4. 7. 2001

    Speaker
    Sonja Müller
    Title
    Dichtefunktionalrechnungen an Komplexen von Cr(CO)3 mit funktionalisierten Aromatengeruesten
    From
    Universität Bonn, Theoretische Chemie

    21. 6. 2001

    Speaker
    Veronika Brázdová
    Title
    Periodic DFT calculations on V2O5 and Al2O3
    From
    Humboldt-Universität, Institut für Chemie
    AG Quantenchemie

    14. 6. 2001

    Speaker
    Prof. Victor Henrich
    Title
    Photoexcitation and Surface Reduction Effects in Chemisorption
    on the Transition-Metal Sesquioxides V2O3 and a-Fe2O3
    From
    Yale University

    7. 6. 2001

    Speaker
    Anne-Laure Thomas Derepas
    Title
    Model potential in metallic cation - (molecules)n systems
    From
    DSM/DRECAM/SPAM
    Groupe de Chimie Théorique

    31. 5. 2001

    Speaker
    Dr. Thorsten Klüner
    Title
    Ab intio calculations of electronically excited states of adsorbates
    on metal surfaces: an embedded cluster approach
    From
    Fritz-Haber-Institut der Max-Planck Gesellschaft
    Berlin

    10. 5. 2001

    Speaker
    Prof. Annick Goursot
    Title
    Modelling Structures and Properties of metal cationic sites in zeolites
    From
    E.N.S.C.M., Montpellier

    19. 4. 2001

    Speaker
    Xavier Rozanska
    Title
    Theoretical Study of Reactions Catalyzed by Acidic Zeolites
    by Xavier Rozanska and Rutger A. van Santen
    From
    University of Technology
    Eindhoven

    8 3 2001

    Speaker
    Dr. Louis Clark
    Title
    Background and Preliminary Results Concerning Shape-Selective
    m-Xylene Disproportionation over Zeolite Catalysts
    From
    AG Quantenchemie
    Humboldt-Universität Berlin

    1 3 2001

    Speaker
    Dr. Robert Berger
    Title
    The mirror crack'd -
    Paritätsverletzende Energiedifferenzen zwischen Enantiomeren
    From
    Institut für Organische Chemie
    Technische Universität Berlin

    22 2 2001

    Speaker
    Dr. Sergei Vyboishchikov
    Title
    Vanadiumoxidkationen: Struktur und Gasphasenreaktivität gegenüber CH3CF3
    From
    AG Quantenchemie
    Humboldt-Universität Berlin

    15. 2. 2001

    Speaker
    Dr. Veronica Ganduglia-Pirovano (at 14.00)
    Title
    Interaction of Oxygen with Rh(111) and Ru(0001): From Adlayers to Surface Oxide Formation
    From
    Fritz-Haber-Institut der Max-Planck-Gesellschaft
    Berlin-Dahlem

    8. 2. 2001

    Speaker
    Dr. Maria Elena Grillo
    Title
    The Nature of the Electronic Control of Elastic Properties of Corundum and Ruthenium and Rhodium Sesquioxides
    From
    Fritz-Haber-Institut der Max-Planck-Gesellschaft
    Berlin-Dahlem

    1. 2. 2001

    Speaker
    Dr. Alk Dransfeld
    Title
    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
    From
    Arbeitsgruppe Quantenchemie
    Institut für Chemie der Humboldt-Universität Berlin

    25. 1. 2001

    Speaker
    Dr. Alexander Hofmann
    Title
    The first step in dehydrogenation of small hydrocarbons on zirconia - adsorption of hydrogen
    From
    Institut für Angewandte Chemie
    Berlin-Adlershof

    18. 12. 2000

    Speaker
    Dr. Uwe Richter
    Title
    Effektive Fragmentpotentiale - Eine auf der QM basierende MM-Näherung zur Untersuchung chemischer Phänomene in kondensierten Phasen
    From
    Center for Advanced Research in Biotechnology
    Rockville, USA

    1. 12. 2000

    Speaker
    Werner Györrfy
    Title
    Conformational Analysis of Unbranched Aliphatic Alkanes
    From
    Budapest, Ungarn

    1. 12. 2000

    Speaker
    Ata Ollah Roudgar
    Title
    Introduction to an ab initio NPT ensemble simulation of liquid water under normal conditions
    From
    Max-Planck-Institut für Festkörperforschung, Stuttgart

    16. 11. 2000

    Speaker
    Olaf Hübner
    Title
    Ab-initio-Untersuchungen an Fe2S
    From
    Institut für Chemie, Humboldt-Universität, Berlin

    13. 11. 2000
    Speaker
    Dr. Günter Klatt (at 11.00)
    Title
    Die Solvation der Platinmetalle erklärt
    From
    Computational Chemistry
    University of Cape Town, Südafrika

    6. 11. 2000

    Speaker
    Georg Rollmann
    Title
    Ab initio molecular-dynamics simulations of precursor molecules
    From
    Universität Duisburg

    12. 10. 2000

    Speaker
    Dr. Max C. Holthausen (at 11.00)
    Title
    How about CBS-QB3? Features and applications of an advanced extrapolation scheme
    From
    Institut für Chemie, Humboldt-Universität, Berlin

    4. 10. 2000

    Speaker
    Louis A. Clark
    Title
    Confinement and Pore Shape Effects on Adsorption, Diffusion and Reaction in Zeolites
    From

    22. 8. 2000 (um 11.00)

    Speaker
    Jan Schöneboom
    Title
    Zur elektronischen Struktur cyclischer, gespannter Allene
    From
    Institut für Organische Chemie

    Bayerische Julius-Maximilians-Universität Würzburg
    13. 7. 2000

    Speaker
    Gerd Berghold
    Title
    Polarized Atomic Orbitals for Linear Scaling Methods
    From
    Department Parinello
    Max-Planck-Institut für Festkörperforschung, Stuttgart
    10. 6. 2000

    Speaker
    Dr. Nikos Doltsinis
    Title
    Car-Parrinello Molecular Dynamics Simulations of Aequous Chemical Systems
    From
    Cambridge University
    Chemistry Laboratory
    Sector of Theoretical Chemistry
    15. 6. 2000

    Speaker
    Dr. Georg Kresse
    Title
    Das First-Principles-Molekulardynamik-Programm VASP (Vienna ab initio molecular dynamics package)
    From
    Institut fär Materialphysik
    Universität Wien
    8. 6. 2000

    Speaker
    Dr. Peter Kratzer
    Title
    Dissoziative Adsorption von H2- ein Testbeispiel für die Zuverlässigkeit der Voraussagen der Oberflächenchemie
    From
    Abteilung Theorie
    Fritz-Haber-Institut der Max-Planck-Gesellschaf
    19. 5. 2000

    Speaker
    Anatoli A. Korkin
    Title
    Chemical Vapor Modeling (CVD) Based On First Principles (Quantum mechanics + Kinetics + Kinetic Monte Carlo)
    From
    Motorola, Inc.
    Advanced Systems Research Laboratory
    Mesa, Arizona, U.S.A.
    18. 5. 2000

    Speaker
    Prof. Dr. Dan Farcasiu
    Title
    Unconventional Interactions and Mechanisms on Strong Acid Catalysts
    From
    Department of Chemical and Petroleum Engineering
    University of Pittsburgh
    Where
    Jägerstraße 10-11, room 006, 4 p.m.
    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.
    8. 5. 2000

    Speaker
    Zbigniew Romanowski
    Title
    Quantum-mechanical description of adsorption and dissolution of molecular gases N2, H2, O2, and CO in the group III liquid metals: Al, Ga, In
    From
    High Pressure Research Center
    Polish Academy of Science
    Warschau, Poland
    30. 3. 2000

    Speaker
    Vladimir Murashov
    Title
    Thermal conductivity of model framework materials
    From
    Chemistry Department
    University of British Columbia
    28. 3. 2000

    Speaker
    Jian Wang
    Title
    The multigrid real-space method for density-functional theory quantum chemistry calculations
    10. 2. 2000

    Speaker
    Dr. Martin Brändle
    Title
    Von Clustern zu Nanoröhren: Modellierung von Vanadiumoxiden mit der DFT und Potentialfunktionen
    From
    Laboratorium für Anorganische Chemie
    Eidgenössische Technische Hochschule Zürich
    14. 1. 2000

    Speaker
    Dr. Esther C.E. Rosenthal
    Title
    Organo-Vanadiumoxide als molekulare Modellsysteme für die Katalyse
    From
    Insitut für Anorganische und Analytische Chemie
    Technische Universität Berlin
    13. 1. 2000

    Speaker
    Prof. Piero Ugliengo
    Title
    Modelling the properties of OH groups in silica and zeolites by ab initio methods
    From
    Dipartimento di Chimica IFM
    Università di Torino