Humboldt-Universität zu Berlin - Mathematisch-Naturwissenschaftliche Fakultät - Quantenchemie der Festkörper/ Katalyse


All seminars take place at 11 a.m. in Brook-Taylor-Straße 2, seminar room (3'319).
Exceptions are explicitly marked.


Future Seminars

Tu 13.12.2022 11:00 Nicole Mancini 
Water on Mg2(dobdc) progress report
Mon 12.12.2022 16:00

Gerhard Ertl Lecture 2022 at the Harnack House

Prof. Dr. Alec M. Wodtke (Max Planck Institute for Multidisciplinary Sciences, Göttingen)
Progress toward building the world’s greatest microscope: Making slow-motion atomic-scale movies of chemical reactions at surfaces

Th 08.12.2022 11:00 Internal Group Meeting
Winni Schwedland: Which Computational Methods to Trust for Modelling CO2 Adsorption on Fe-MOF-74?
Tu 06.12.2022 11:00 Internal Group Meeting
Katrín Blöndal: Tba
Tu 29.11.2022 11:00 Pragnya Samal
Project Introduction

Previous Seminars

22.11.2022 Internal Group Meeting
17.11.2022 Internal Group Meeting
15.11.2022 Internal Group Meeting
Pragnya Samal: Literature Review
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.
02.11.2022 Internal Group Meeting
Status Quo?
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
21.10.2022 Meeting with Dr. Daria Galimberti
Fermi Resonance in H-MFI
13.10.2022 MOF subgroup meeting (via zoom)
Nicole Mancini: Water on Mg2(dobdc) progress report
05.10.2022 Pragnya Samal (DAAD fellow)
Presentation of the PhD project within the DAAD-Sandwich model
22.09.2022 MOF subgroup meeting (via zoom)
Nicole Mancini: Water on Mg2(dobdc) progress report
30.08.2022 Christopher Sheldon (via zoom)
Testing and Applying the Low-Scaling RPA Algorithm to Alkanes on Metal Surfaces
16.08.2022 MOF subgroup meeting (via zoom)
Nicole Mancini: Water on Mg2(dobdc) progress report

Seminar with Laura Gagliardi (via zoom)

Stephen Leach: Multi-Reference calculations: M2AlO4+ M = Fe, Co - Bimetallic Transition Metal Oxide Cationic Clusters


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


MOF subgroup meeting (via zoom)
Nicole Mancini: Water on Mg2(dobdc) progress report


Spectroscopy Subgroup Meeting (via zoom with Asmis Group)

Winni SchwedlandM2AlO4+ where M = Fe or Co, structures and reactivity from DFT

Stephen Leach: Fe2AlO4+ isomer relative energies from multi-reference methods


Institute colloquium, LCP 0'06
Inaugural lectures of Prof. Philipp Adelhelm, Prof. Julia Stähler, and Prof. Michael Römelt


MOF subgroup meeting (via zoom)
Nicole Mancini: Water on Mg2(dobdc) progress report


MOF subgroup meeting (via zoom)
Nicole Mancini: Water on Mg2(dobdc) progress report


Spectroscopy Subgroup Meeting (via zoom with Asmis Group)


Christopher Sheldon
Hybrid RPA:PBE+D - Using Metal Clusters as Mimics for the Surface


MOF subgroup meeting (via zoom)
Nicole Mancini


Dr. Fabian Müller
Farewell Talk, LCP 0'07


Internal Group Meeting
On Invitation Only 


Dr. Peng Liu, Tiangong University
Applications of Free Energy Calculations in Quantification of Chemical Reactions within Zeolites


Valerii Karpov, Saint-Petersburg State University
Role of Noncovalent Interactions in Glutathione Peroxidase Activity: Quantum Chemical Study


Yulim Kim, Iowa State University (Gordon group)
Fragmentation Methods with First Principles


Christopher Sheldon
Hybrid RPA:PBE+D - using Metal Clusters as Mimics for the Platinum Surface


Prof. Dr. Dr. h.c. Joachim Sauer

TYC Distinguished Speaker Symposium:

Next Generation Quantum Chemistry of Water in Acidic Zeolites


Christopher Sheldon
Towards Metal Clusters as Mimics for the Platinum Surface


Spectroscopy Subgroup Meeting (with Asmis Group)


Heilbronner-Hückel Lecture, Prof. Clémence Corminboeuf
Blending old concepts with modern digital tools


Group Meeting


Dr. Wei Chen (Wuhan Institute of Physics and Mathematics)
Mechanistic Insight into Carbocations in Zeolite Cages or Channels


Fabian Berger
PhD Defense: Investigation of Zeolite Reactivity and Method Development for Accurate Free Energy Calculations


Spectroscopy Subgroup Meeting (with Asmis Group)


Christopher Sheldon
Progress Report


Spectroscopy Subgroup Meeting (with Asmis Group)


Stephen Leach - in persona - on invitation only (with Prof. Gagliardi)
Multi-reference results for transition metal substituted (Fe or Co) aluminium oxide cluster


Fabian Müller
Towards Structure Determination of Fe2AlO4+ and Co2AlO4+


Prof. Dr. Dr. h.c. Joachim Sauer

Computational Quantum Chemistry in Heterogeneous Catalysis

02.11.2021 Prof. Dr.  Bettina Keller (FU Berlin)
Kinetic Models from Molecular Simulations
28.10.2021 Simon Ghysbrecht (Keller group, FU Berlin)
Thermal Isomerization Rates in Retinal from Ab-Initio Molecular Dynamics Simulations
28.10.2021 Nicole Mancini
Quantum Chemical Ab-initio Prediction of Adsorption Isotherm of Water with a Metal-Organic-Framework
27.10.2021 Winni Schwedland
CO2 Adsorption on Fe-MOF-74
22.10.2021 Christopher Sheldon
Literature Review: Metal Clusters as Mimics of the Surface: Chemisorption and Physisorption
14.10.2021 Prof. Juergen Eckert, Texas Tech University
QM:QM for Oxytetracycline in Montmorillonite Clay ?: drug delivery with controlled release
04.10.2021 Spectroscopy Subgroup Meeting (with Asmis Group)
30.09.2021 Virtual Group Meeting
Status Quo?

Henning Windeck
Master defense: Interaction of Water with H-MFI in the Low-Loading Regime Studied with Hybdrid QM:QM Methods


Spectroscopy Subgroup Meeting (with Asmis Group)


Thais Scott - in persona meeting on invitation
Oxidative Dehydrogenation of Propane via a Monomeric Vanadium Catalyst Supported on the NU-1000 MOF and a Silica Support


Nicole Mancini - Sauer Subgroup
Water Adsorption on Mg(dodbc)


Dr. Tobias Schäfer, Vienna University of Technology
The random phase approximation in VASP and its performance on ceria


Henning Windeck - Sauer Subgroup
Hydration of the Acidic Zeolite H-MFI


Dr. Lukáš Grajciar, Charles University
Reactive Neural Network Potentials for Zeolites with DFT Accuracy


Thais Scott special meeting - on invitation


Spectroscopy Subgroup Meeting (with Asmis Group)

Fabian Müller
Status Quo 

Fabian Berger
Cluster Models for Brønsted Acid Sites and Silanol Nest Defects in Zeolites


Christopher Sheldon
New VASP RPA implementation


ICTAC online

Prof. Véronique Van Speybroeck
Operando modeling of zeolite catalyzed processes using first principle molecular dynamics approaches

Pau Ferri Vicedo
Heterogeneous catalysis beyond the active site. Design and synthesis of active site environment for directing reaction mechanism.

Fabian Berger
MD Simulations with Chemical Accuracy - Adsorption in Zeolites

01.06.2021 Group Meeting
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?
05.05.2021 Fabian Berger
MD Simulations with Chemical Accuracy - Adsorption in Zeolites
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
15.04.2021 Internal Meeting
Documentation of calculations ("on invitation only")
13.04.2021 Free Energy Subgroup Meeting
Dr. Marcin Rybicki
07.04.2021 Spectroscopy Subgroup Meeting (with Asmis Group)
18.03.2021 Thais Scott
Analytic Gradients for Compressed Multistate Pair-Density Functional Theory
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
09.03.2021 Spectroscopy Subgroup Meeting (with Asmis Group)
Quo vadis?
04.03.2021 Dr. Philipp Pleßow, KIT
Theoretical investigation of reaction mechanisms for the catalytic conversion of methanol in H-SSZ-13
04.03.2021 Dr. Yake Li
Structure and Reactivity of Ni–Doped Aluminum Oxide Cluster Cations NiAl2O4+ towards Methane
18.02.2021 Christopher Sheldon
Alkane Adsorption on Pt(111): the Dispersion Interaction on Metal Surfaces
11.02.2021 Christopher Sheldon
Modelling the Pt(111) surface with clusters in VASP
04.02.2021 Stephen Leach
Literature report: Closed shell low spin Fe(IV) oxo
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
  Fabian Berger, HU Berlin
MD Simulations with Near MP2 Accuracy - Adsorption in Zeolites
21.01.2021 Henning Windeck
Hydration of the Acidic Zeolite H-MFI
14.01.2021 Mei Zheng, Fuzhou University
Theoretical investigations of carbon dioxide reduction and nitrogen fixation on silicon carbide and polymer carbon nitride
17.12.2020 Dr. Kaido Sillar (Core Group Meeting)
Adsorption sites in H-MFI
16.12.2020 Fabian Müller
PhD Defense: Theoretical Investigation and Structural Assignment of Small Metal Oxide Clusters
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
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
09.11.2020 Free Energy Subgroup Meeting
05.11.2020 Nicole Mancini
DFT results for water adsorption on MOF
27.10.2020 Subgroup Meeting with Prof. Knut Asmis
26.10.2020 Seminar with Prof. Laura Gagliardi
Stephen Leach and Henning Windeck
08.10.2020 Christopher Sheldon
Lateral interactions between methane on the Pt(111) surface
30.09.2020 Prof. Dr. Joachim Sauer
Interaction of water molecules with zeolites - Ideal Bronsted sites and beyond
24.09.2020 Nicole Mancini
DFT results for water adsorption on MOF

Free Energy Subgroup Meeting (in persona)

Marcin Rybicki


Free Energy Subgroup Meeting (in persona)

Fabian Berger and Dr. Daria Galimberti

10.09.2020 Henning Windeck
Multi-reference and DFT Calculations on CoAl2O4+
  Stephen Leach
CASSCF calculations on FeAl7O12+
08.09.2020 Welcome Meeting
25.06.2020 Christopher Sheldon
Converging CH4/Pt(111) adsorption energies using the Random Phase Approximation
30.04.2020 Winni Schwedland
Adsorption of O2 on Fe-MOF-74 - A Literature Review
14.04.2020 Dr. Arpan Kundu
Activation of Mg-MOF-74 - Methanol water exchange at Mg2+ site


Nicole Mancini
Water in MOFs - Literature Survey
24.03.2020 Stephen Leach
CASSCF calculations on FeAl7O12+
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
13.02.2020 Christopher Sheldon
RPA and DFT on Platinum surfaces
06.02.2020 Dr. Daria Galimberti
DFT-MD & Vibrational Spectroscopy for inhomogeneous materials: state-of-the-art and future developments with Graph Theory
30.01.2020 Fabian Berger
MP2:PBE+D2 MD Simulations - Investigation of Alkane Adsorption in H-MFI and H-FAU


Claudio Greco, Università degli Studi di Milano-Bicocca
Theoretical Investigations of Catalytic Mechanisms, Inhibition and Mutation Effects in Enzymes with CO-Dehydrogenase Activity


FEST with FAIRness

A Colloquium on the Occasion of the 60th Birthday of Prof. Dr. Claudia Draxl

16.01.2020 Fabian Berger
Literature Seminar - Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules
08.01.2020 Fabian Müller
Alternatives to MRCI: Dynamic Correlation through NEVPT2 and MC-PDFT
19.12.2019 Dr. Mariana Rossi, Fritz-Haber-Institut
Approximate quantum dynamics based on the path-integral formalism: recent developments and applications

Gerhard Ertl Lecture 2019

Prof. Dr. Frances M. Ross, Massachusetts Institute of Technology
Opportunities for understanding crystal growth through in situ electron microscopy

10.12.2019 Stephen Leach
TM-oxo in Al oxide cationic cluster, M = Fe, Co

Dr. Joachim Paier

Machine Learning in der computergestützten Chemie ‐ Von der Entwicklung neuer Dichtefunktionale bis zur Vorhersage katalytischer Aktivitäten

27.11.2019 Fabian Müller
Relativistic Vibronic Coupling in the 2Δ/3Δ States of FeO2-/0
21.11.2019 Marcel Hülsberg, TU Berlin
High-Throughput Thermal Conductivity Calculations in Complex IV-VI Materials
08.11.2019 Dr. GiovanniMaria Piccini, ETH Zürich
Effiecient and Accurate Sampling of Reactive Events
22.10.2019 Fabian Berger
MP2:PBE+D2 MD Simulations
17.10.2019 Christopher Sheldon
RPA on Platinum Surfaces and Towards Clusters

Symposium in Honor of Hajo Freund and Joachim Sauer

Crossroads in Physical Chemistry - Experiment Meets Theory

11.09.2019 Daria Galimberti
Anharmonic Vibrations from MD simulations
20.08.2019 Henning Windeck
Bachelor Defense: Quantum Chemical Calculations on Selected MixedMetal Oxide Clusters - Structure and Reactivity
09.07.2019 Dr. Florian Bischoff
Habilitationsvortrag: Relativistik
  Seminar: Computational Chemistry

Prof. Gianfranco Pacchioni, Università degli Studi di Milano-Bicocca
The story of CO on the MgO(001) surface

  Hannes Borchert
Bachelor Defense
20.06.2019 Seminar: Computational Chemistry

Prof. Dr. Joachim Sauer
Electric and magnetic molecular properties

18.06.2019 Seminar: Computational Chemistry

Prof. Dr. Joachim Sauer
Intermolecular Interactions & Molecular Properties

13.06.2019 Seminar: Computational Chemistry

Student presentations

11.06.2019 Seminar: Computational Chemistry

Prof. Dr. Joachim Sauer
Intermolecular Interactions


Seminar: Computational Chemistry

Fabian Berger
Cracking Reactions of n-Alkanes in H-MFI

-Probing Active Sites & Dispersion Contribution to Intrinsic Barriers


Seminar: Computational Chemistry

Prof. Dr. Joachim Sauer
Vibrations - II


Seminar: Computational Chemistry

Stephen Leach


Seminar: Computational Chemistry

Christopher Sheldon


Prof. Laura Gagliardi, University of Minnesota

GDCh Lecture:

Theoretical modeling of transition metal and actinide chemistry

23.05.2019 Seminar: Computational Chemistry

Dr. Marcin Rybicki

Statistical Thermodynamics & Transition State Theory

Seminar: Computational Chemistry

Prof. Dr. Joachim Sauer
Vibrations - I

Daria Galimberti, PhD, Université d'Evry Val d'Essonne, LAMBE
DFT-MD simulations & vibrational spectroscopy

Seminar: Computational Chemistry

Dr. Joachim Paier
Solving the Kohn-Sham-Equations with periodic boundary conditions (plane waves, pseudopotentials) - Part III


Seminar: Computational Chemistry

Dr. Joachim Paier
Solving the Kohn-Sham-Equations with periodic boundary conditions (plane waves, pseudopotentials) - Part II


Seminar: Computational Chemistry

J. Prof. Dr. Bettina Keller, FU Berlin
Models of complex molecular dynamics - Navigating the vastness of conformational space


Seminar: Computational Chemistry

Christopher Sheldon
Accurate description of dispersion interaction in the adsorption of alkanes to metal surfaces

  Fabian Müller
Multi-reference benchmark for the FeAl2O4+ cation

Seminar: Computational Chemistry

Dr. Joachim Paier
Solving the Kohn-Sham-Equations with periodic boundary conditions (plane waves, pseudopotentials) - Part I


Seminar: Computational Chemistry

Prof. Dr. Joachim Sauer
Introduction - Periodic Boundary Conditions (Chemist's view on band structure)


Seminar: Computational Chemistry

Dr. Joachim Paier
Beyond one-determinantal wavefunctions (broken-symmetry)


Seminar: Computational Chemistry

Dr. Joachim Paier
Beyond one-determinantal wavefunctions (broken-symmetry)

16.04.2019 Prof. Laura Gagliardi, University of Minnesota
Practical aspects of multi-reference calculations
28.03.2019 Dr. Xiaoke Li
Partial Oxidation of Methanol on the Fe3O4(111) Surface studied by DFT
  Christopher Sheldon
Modelling CH4/Pt(111) adsorption using RPA
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

Fabian Berger
Cracking Reactions of n-Alkanes in H-MFI

 - A Literature Comparison

07.02.2019 Dr. Maristella Alessio
Hybrid QM:QM Method for Alkane Monolayers on MgO(001)

Institute Colloquium:

Prof. Dr. Piero Ugliengo, University of Torino
Astrochemistry meets Surface Science: chemical processes at the surfaces of interstellar dust grains


Prof. Laura Gagliardi, University of Minnesota
UNICat Colloquium:

Inorganometallic Catalyst Design


Dr. Peter Gölitz, Angewandte Chemie
GDCh Lecture:

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

Prof. Dr. Michele Parrinello, ETH Zürich
Gerhard Ertl Lecture 2018:
Fluctuations, entropy, and rare events in chemistry

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

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

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
  Estefi  Fernandez
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
  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
  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
  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
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
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
28.01.2016 Maristella Alessio
Periodic Hybrid Many-Body (HMB) Method. QM/MBCP(2)-CBS:QM
  Marcel John
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)
  Dr. Florian Bischoff
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
Dichtefunktional-Untersuchungen an der Cerdioxid(110)-Oberfläche
  Ernst-Christian Flach
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
  Florian Rehak
02.07.2015 Fabian Müller
  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
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
  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
  Roman Ovcharenko
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
  Tim Küllmey
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
  Irina Akhmetova
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
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



Prof. Malgorzata M Szczesniak (Oakland University)
In search for elusive functional for noncovalent


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
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
  Fabian Mueller
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
  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

Dr. Andreas Grüneis
Towards an exact solution of the many-electron Schrödinger equation for solids

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
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
15.08.2013 Simon Gückel and Arpan Kundu
Adsorptions of small molecules (CH4, CO, O2) on CPO-27-Mg
  Maristella Alessio
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
02.05.2013 Radosław Włodarczyk
Ultrathin crystalline Fe-silicate film
  GiovanniMaria Piccini
IMPRS Rehearsal
25.04.2013 Christopher Penschke
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
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)
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
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
6.09.2012 Karol M. Langner (Universiteit Leiden)
Intermolecular interactions in intercalated nucleic acids (and other problems)
30.08.2012 Tony Maier
  Christopher Penschke
Gold ad-atoms on CeO2(111) and CeO2-x(111) - Preliminary Results
28.08.2012 Thorsten Kerber
16.08.2012 Matthias Baldofski
First steps towards a micro-kinetic model
19.07.2012 Dr. Jadranka Dokic
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
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
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
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
  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
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
  Andrzej Niedziela
02.02.2011 Jianwen Liu, PhD
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"
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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
  Dr. Kaido Sillar
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
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
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
27.04.2010 Dr. Cristina Popa
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
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
  Dr. Kaido Sillar
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
  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
  Dr. Andreas Mavrantonakis
"Oxygenation and oxidation reactions in MFU-1 (part II.2)"
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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
  Prof. Jürgen Eckert
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
  Martin Fuchs
theory seminar: pseudopotentials
02.07.2009 Karolina Kwapień
"(MgO)n-1 LiO clusters-reactivity study"
25.06.2009 Supawadee Namuangruk, PhD
12.06.2009 Dr. Fawzi Mohamed
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
  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
22.04.2009 Dr. Fawzi Mohamed
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
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
  Supawadee Namuangruk, PhD
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18.12.2008 Radosław Włodarczyk
  Karolina Kwapień
"Structures of Li-doped MgO gas phase clusters"
11.12.2008 Dr. Witold Piskorz
  Torsten Kerber
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
  Lucas Grajciar
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
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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
  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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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
  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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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
  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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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
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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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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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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18.10.2001 Sindre Lillehaug (Bergen, Norway)
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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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"
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