Strona główna

Guests

The Lecture "Simulation of vibrational and electronic spectra with a multifrequency virtual spectrometer: accuracy and interpretation" by

Dr Małgorzata Biczysko, Ph.D.
Scuola Normale Superiore di Pisa, Pisa, Italy

The Lecture "From Single Polymer Chains to Single Swarming Bacteria" by

Prof. Edwin Yeow
Nanyang Technological University (NTU), Singapore


Ph.D. Position in the Division of Chemistry and Biological Chemistry - NTU, Singapoure >>>

The Lecture "Chemical inertness of helium and neon: the great challenge" by

Prof. Wojciech Grochala
The Faculty of Chemistry, University of Warsaw

The Lecture "Isotopic effects in studies of reaction mechanisms and drug design" by

Prof. Piotr Paneth
The Faculty of Chemistry of the Technical University of Lodz

The Lecture "Are Noble gases chemically inert? " by

Prof. Markku Räsänen
Department of Chemistry, University of Helsinki, Solid State Spectroscopy and Photochemistry Research Group

The Series of Lectures "Selected topics in molecular modeling" by

Prof. Peter Pulay

COURSE OBJECTIVES: To introduce the participants to modern methods of molecular modeling, starting from mechanical and graphical modeling and culminating in electronic structure modeling and, if time permits, molecular dynamics. The course will not address complex derivations of the methods and there will be no programming. Participants will be provided with modern quantum chemistry software (PQS), including a Graphical user Interface for use on Windows computers. The course will include a weekly assignment of modeling problems.

Lecture Materials

PQS

Honorary Visitor

Prof. Savo Bratos
Universite Pierre et Marie Curie – CNRS, Laboratoire de Physique Théorique des Liquides

Research visitor

Prof. Anatolij M. Yaremko
Institute of Physics of Semiconductors, The Ukranian National Academy of Science


Investigation of statistical correlation potential in Bose/Fermi CMD and theory of Bose condensation (Sophistication of quantum many-body molecular dynamics simulations).

The Lecture "The Importance of H-Bond Cooperativity for the determination of Peptide Secondary Structures" by

Prof. Joseph J. Dannenberg
Hunter College Science Faculty


"14.06.2006- Prof. J.J. Dannenberg before his lecture with D.Sc. R. Wieczorek"

The Lecture "Non-conventional intermolecular interactions in molecular complexes and crystals" by

Dr Oleg V. Shishkin, D.Sc.
Institute for Single Crystals


Our dear friend and colleague Oleg V. Shishkin died on July, 2014. R.I.P. [*]

Research visitor

Dr Irina K. Tokhadze, Ph.D.

To investigate infrared absorption spectra of weak complexes, essentially dimer (SF6)2, in inert (argon and nitrogen) matrixes. The Monte Carlo simulations with 200-1500 molecules are made and the calculated spectra sufficiently reproduce the main characteristics of the spectrum. For the more accurate estimation and the calculation of the some features of the dimmer spectrum in nitrogen matrixes it is interesting to use a quantum chemistry method, especially Car-Parrinello molecular dynamic and to compute a spectrum of dimer with a few near molecules.

Honorary Visitor

Prof. Keiji Morokuma
Department of Chemistry, Emory University