Journal Club
16.01.2008 -- Christoph Junghans -- Advanced error estimation
[pdf]
23.01.2008 -- Denis Andrienko -- Cyclic voltammetry
[pdf]
30.01.2008 -- Andrea Minoia -- classical Marcus theory
[pdf]
06.02.2008 -- Valentina Marcon -- PR-TRMC
[pdf]
13.02.2008 -- Daniel Sebastiani -- NMR + theory
[pdf]
20.02.2008 -- Victor Ruehle -- Berendsen and Parinello-Rahman barostats
[pdf]
27.02.2008 -- NO MEETING, DPG
05.03.2008 -- Ulf Schiller -- Domain decomposition/Verlet list (parallelization)
[pdf]
12.03.2008 -- Thorsten Vehoff -- DFT functionals
[pdf]
19.03.2008 -- Simon Poblete -- Non-Hamiltonian MD
[pdf]
26.03.2008 -- Christian Krekeler -- CPMD
xx.xx.2008 -- Vagelis Harmandaris (?) -- overview of coarse-graining methods
Iterative Boltzmann, force matching, method of Lubartzev, conformational sampling
xx.xx.2008 -- Dominik Fritz -- Inverse Boltzmann for Bonded Interactions
xx.xx.2008 -- Berk Hess -- SHAKE and LINCS
xx.xx.2008 -- Andrea Minoia -- extensions to MM3 force field
xx.xx.2008 -- Victor Rhuele -- Mulliken, CHELPG, MK (?) charges
xx.xx.2008 -- Denis Andrienko -- Marcus-Jortner theory
xx.xx.2008 -- Dielectric Spectroscopy -- CIBA
xx.xx.2008 -- Thorsten Vehoff -- TOF
xx.xx.2008 -- Andrea Minoia -- STM
xx.xx.2008 -- Manuel Baptista -- intro to Python
xx.xx.2008 -- Olaf Lenz -- Software Design
xx.xx.2008 -- Victor Ruehle -- Design patterns
xx.xx.2008 -- Denis Andrienko -- Light scattering
Simplectic integrators
MP2
Configuration Interaction
Coupled Cluster
Unrestricted HF
Doped polymers
ZINDO
MOO and projective method
EPR
01.08.2007 -- James Kirkpatrick -- Hartree-Fock method
[pdf]
08.08.2007 -- Victor Ruehle -- Berendsen/Nose-Hoover thermostats
[pdf]
15.08.2007 -- Thorsten Vehoff -- X-Ray
[pdf]
29.08.2007 -- Christoph Junghans -- Stochastic Dynamics and DPD
[pdf]
19.09.2007 -- Valentina Marcon, Thorsten Vehoff, Luca Ghiringhelli -- Force Fields
[mm,pdf],
[opls,pdf],
[reactive,pdf]
7.11.2007 -- Christoph Junghans -- Monte Carlo and Generalized Ensemble Techniques
[pdf]