Computational Chemistry

→ Ab-initio group seminar

Date	Title	Speaker
24. Jun 2009	First-principles molecular dynamics simulations of liquid phosphoric acid 13h, room 1.003	Linas Vilciauskas MPI-FKF, with KD Kreuer
22. Apr 2009	An adaptive QM/MM method for molecular dynamics of solutions 13h, room 1.003	Csilla Varnai Engineering Dept., Cambridge University
21. Jan 2009	NMR of highly ordered porous silica: morphology, catalytic properties, guest dynamics 13h, room 1.003	Ilya Shenderovich Freie Universität Berlin
10. Dec 2008	Finding Out Hydrogen Bond Geometries by Liquid-state Combined NMR/UV/Vis Spectroscopy 13h, room 1.003	Peter M. Tolstoy Freie Universität Berlin
10. Nov 2008	Energy Barriers in Membrane Fusion from Dissipative Particle Dynamics Simulations 13h, room 1.003	Andrea Grafmüller MPI for Colloids and Interfaces, Golm/Berlin
10. Aug 2008	Quantitative Structure-Activity Relationships in Transmembrane Proteins 13h, room 1.104	Hossam Elgabarty German University Cairo, Egypt
10. June 2008	Reversible Algorithms for Molecular Dynamics based on the Liouville Operator 13h, room 1.104	Bilin Zhuang Wellesley College, Boston (MA)
25. Apr 2008	Hydrogen storage in nanoporous materials - myths and facts 13h, room 1.003	Thomas Heine Jacobs University Bremen
31. Mar 2008	Study of polymorphism and structural transformations in crystals by metadynamics simulations 13h, room 1.003	Roman Martonak Comenius University, Bratislava
7. Mar 2008	Parallel Programming on Supercomputers 13h, room 1.104	Guillermo Luduena MPIP
20.-22. Feb 2008	[Fachbeiratsbegutachtung MPIP]
30. Jan 2008	Design of a new force field for photochemical switches 13h, room 1.104	Manuel Dömer University of Zurich
6. Dec 2007	Electronic transport and mechanical properties in nanostructures 13h, room 1.003	Samuel Baltazar Rojas Instituto Potosino de Investigacion Cientifica y Tecnologica (IPICyT) San Luis Potosi, Mexico
21. Nov 2007	Theoretical insight into the structures and properties of extended systems 13h, room 1.003	Benoit Champagne Labo Chimie Théorique Notre-Dame de la Paix 5000 NAMUR (Belgium)
25. Oct 2007	Developments and applications of atom centered potentials for weak molecular interactions 13h, room 1.003	I-Chun Lin Computational Chemistry EPFL Lausanne
8. Oct 2007	Towards a Linear-Scaling Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics 13h, room 1.003	Thomas Kühne ETH Zurich, USI-Campus Lugano, Switzerland
5. Oct 2007	Report from the ab-initio Summer School 14h, room 1.104	Tatiana Murakhtina MPI Polymer Research
21. Sept 2007	Quantum effects in Spectroscopic Observables 14h, room 1.104	Jochen Schmidt MPI Polymer Research
14. Sept 2007	Quantum Effects and Dynamics in Hydrogen-Bonded Systems: A First-Principles Approach to Spectroscopic Experiments PhD Defense 14:00, Gernot-Gräff Raum (Physik, Uni Mainz)	Jochen Schmidt MPI Polymer Research
13. Sept 2007	Computational Description of Aromaticity 14h, room 1.104	Shiva Sekharan MPI Polymer Research
3. Sept 2007	Report from the QM/MM workhop	Sittipong Komin MPI Polymer Research
20. July 2007	Spectroscopic Signatures from First Principles Calculations: from surface adsorbates to liquids and polymers Ph.D. Defense 15:00, Gernot-Gräff Raum (Physik, Uni Mainz)	Tatiana Murakhtina MPI Polymer Research
25. June 2007	Ab-initio modeling of electron transfer in proteins	Jochen Blumberger Chemistry Department University of Cambridge, UK
29. May 2007	Optical Properties of Cadmiumsulfide Clusters 15:30h, room 1.004	Jan-Ole Joswig Theoretical Chemistry Universität Dresden
25. May 2007	Ab-initio calculations of carbon nanotubes	Douglas Banyai Chemistry Department Michigan Technological University, Houghton, Michigan, USA
2. May 2007	Competition between the core and side chain dynamics in functionalized HBC-like molecules: Molecular dynamics simulations and NMR experiments Workshop/Theory meets Experiment 13:00h, Seminar room 1.003	Valentina Marcon, James Kirkpatrick, Mihail Mondeshki, Robert Graf (MPI-P)
18. April 2007	Brennstoffzellen: Chemische und Theoretische Beschreibung ihrer molekularen Transportprozesse Habilitation Antrittsvorlesung 13:00h, Senatssaal/NatFak, Mainz University	Daniel Sebastiani
22 Jan 2007	Microdetectors in Solid-State NMR: From Organic Bio-Solids to Radioactive Materials	Dimitri Sakellariou C.E.A. Paris
6 Dec 2006	Fundamentale Symmetrien und ihre Erhaltung: Die Paritätsverletzung in der Chemie Habilitation Kolloquium 14:00h, Senatssaal/NatFak, Mainz University	Daniel Sebastiani
27 Nov 2006	Ground and Excited States of Retinal Schiff Base Chromophores by Multiconfigurational Perturbation Theory	Sivakumar Sekharan (Universität Duisburg)
11 Oct 2006	Carbon Nanotubes: Fluorination and Mechanical Properties from ab-initio Calculations	Konstantin Kudin (Princeton University)
26 Sep 2006	Rhodopsin in its ground and excited state: Coformational changes	Ute Röhrig (EPFL Lausanne)
23 Aug 2006	Organoruthenium Compounds as Potential Anticancer Drugs NB: wednesday 13:00, Kleiner Horsaal	Christian Gossens (EPFL Lausanne)
17 Jul 2006	Property calculations in the QM/MM scheme	Sittipong Komin
10 Jul 2006	CP versus BO / Tagney paper	Jochen Schmidt
3 Jul 2006	The conjugate gradient algorithm	Sittipong Komin
26 Jun 2006	The TOTALVIEW debugger and its application to CPMD/CP2K	Jochen Schmidt
12 Jun 2006	Projects and Problems	all
5 Jun 2006	vacation
22 May 2006	[Naurod meeting]
8 May 2006	Constant pressure simulations in the plane-wave scheme: concepts, difficulties and applications	Luca Ghiringhelli
17 Apr 2006	Easter monday
10 Apr 2006	Rational compound design / Multiscaling	Anatole Lilienfeld-Toal
3 Apri l2006	Solid state physics: Bloch theory, band structure, Brillouin zone, k-points	Tatiana Murakhtina
27 Mar 2006	[DPG Spring Meeting Dresden]
20 Mar 2006	Rehearsal and Poster discussion for DPG meeting	all
13 Mar 2006	News from computational nanoscience (NIC school)	Christian, Tatiana
6 Mar 2006	Isotope effects on the ferroelectric phase transition in KDP	Vardha Srinivasan
27 Feb 2006	Introduction into the CP2k code: Features, bugs, input files, output files	Jochen Schmidt
20 Feb 2006	[NIC Winter school Jülich]
13 Feb 2006	[Fachbeiratsbegutachtung MPI]
6 Feb 2006	Finite-temperature DFT (“Grand-canonical DFT”, “Free energy" scheme), phenomenological approach (Gamma-point, fractional occupation numbers from Fermi distribution function with KS-energies)	Riccarda Cappelluti
23 Jan 2006	QM/MM part II	Sittipong Komin
16 Jan 2006	Self-Portrait Self-Portrait QM/MM scheme, interaction Hamiltonian, bonding and nonbonding forces, multipole expansions, electron-spill-out problems	Tatiana, Jochen; Khong
9 Jan 2006	Xmas-chill-out II
2 Jan 2006	Xmas-chill-out I
19 Dec 2005	High accuracy Coupled-Cluster calculations of molecular geometries and harmonic frequencies	Miriam Heckert
12 Dec 2005	Conduction in conjugated systems	Kirkpatrick
5 Dec 2005	[X-mas preparations: room blocked]
28 Nov 2005	Presentation of own research	Luca, Denis
21 Nov 2005	Path integrals part II	Vardha Srinivasan
14 Nov 2005	Path integrals, basics and classical isomorphism, ring and linear polymers, thermostatting	Vardha Srinivasan
7 Nov 2005	Wannier functions part II	Christian Krekeler
31 Oct 2005	Wannier functions, definitions, spread functionals, localization algorithms, how to plot them in CPMD, interpretation	Christian Krekeler
24 Oct 2005	Research presentation	Christian, Riccarda, Vardha, Khong

Computational Chemistry - Experiments in the Computer

→ Ab-initio group seminar

Title

First-principles molecular dynamics simulations of liquid phosphoric acid

An adaptive QM/MM method for molecular dynamics of solutions

NMR of highly ordered porous silica: morphology, catalytic properties, guest dynamics

Finding Out Hydrogen Bond Geometries by Liquid-state Combined NMR/UV/Vis Spectroscopy

Energy Barriers in Membrane Fusion from Dissipative Particle Dynamics Simulations

Quantitative Structure-Activity Relationships in Transmembrane Proteins

Reversible Algorithms for Molecular Dynamics based on the Liouville Operator

Hydrogen storage in nanoporous materials - myths and facts

Study of polymorphism and structural transformations in crystals by metadynamics simulations

Parallel Programming on Supercomputers

Design of a new force field for photochemical switches

Electronic transport and mechanical properties in nanostructures

Theoretical insight into the structures and properties of extended systems

Developments and applications of atom centered potentials for weak molecular interactions

Towards a Linear-Scaling Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

Report from the ab-initio Summer School

Quantum effects in Spectroscopic Observables

Quantum Effects and Dynamics in Hydrogen-Bonded Systems: A First-Principles Approach to Spectroscopic Experiments

Computational Description of Aromaticity

Report from the QM/MM workhop

Spectroscopic Signatures from First Principles Calculations: from surface adsorbates to liquids and polymers

Ab-initio modeling of electron transfer in proteins

Optical Properties of Cadmiumsulfide Clusters

Ab-initio calculations of carbon nanotubes

Competition between the core and side chain dynamics in functionalized HBC-like molecules: Molecular dynamics simulations and NMR experiments

Brennstoffzellen: Chemische und Theoretische Beschreibung ihrer molekularen Transportprozesse

Microdetectors in Solid-State NMR: From Organic Bio-Solids to Radioactive Materials

Fundamentale Symmetrien und ihre Erhaltung: Die Paritätsverletzung in der Chemie

Ground and Excited States of Retinal Schiff Base Chromophores by Multiconfigurational Perturbation Theory

Carbon Nanotubes: Fluorination and Mechanical Properties from ab-initio Calculations

Rhodopsin in its ground and excited state: Coformational changes

Organoruthenium Compounds as Potential Anticancer Drugs

Property calculations in the QM/MM scheme

CP versus BO / Tagney paper

The conjugate gradient algorithm

The TOTALVIEW debugger and its application to CPMD/CP2K

Projects and Problems

Constant pressure simulations in the plane-wave scheme: concepts, difficulties and applications

Rational compound design / Multiscaling

Solid state physics: Bloch theory, band structure, Brillouin zone, k-points

News from computational nanoscience (NIC school)

Isotope effects on the ferroelectric phase transition in KDP

Introduction into the CP2k code: Features, bugs, input files, output files

Finite-temperature DFT (“Grand-canonical DFT”, “Free energy" scheme), phenomenological approach (Gamma-point, fractional occupation numbers from Fermi distribution function with KS-energies)

QM/MM part II

Self-Portrait Self-Portrait QM/MM scheme, interaction Hamiltonian, bonding and nonbonding forces, multipole expansions, electron-spill-out problems

Xmas-chill-out II

Xmas-chill-out I

High accuracy Coupled-Cluster calculations of molecular geometries and harmonic frequencies

Conduction in conjugated systems

[X-mas preparations: room blocked]

Presentation of own research

Path integrals part II

Path integrals, basics and classical isomorphism, ring and linear polymers, thermostatting

Wannier functions part II

Wannier functions, definitions, spread functionals, localization algorithms, how to plot them in CPMD, interpretation

Research presentation

Competition between the core and side chain dynamics in functionalized HBC-like molecules:
Molecular dynamics simulations and NMR experiments

Fundamentale Symmetrien und ihre Erhaltung:
Die Paritätsverletzung in der Chemie