Theory and Applications in Computational Chemistry: The First Decade of the Second Millennium:

The TACC-2012 conference will be held at the University of Pavia, Italy, from 2 to 7 September, 2012. It is intended to convene a world-class group of scientists to discuss their forefront research on the next generation of computers, on nano-material/devices, informatics for medicine, computer simulations on a broad range of problems in chemistry, solid state, bio-chemistry and bio-informatics. The lectures will take place at the main site of the University. The list of invited speakers is most impressing and represents the best in modern computational chemistry and related computational fields. In parallel, a special one day event will focus on the new K parallel supercomputer by Fujitsu & RIKEN AISC. Lectures and demonstrations of this event are open not only to the participants of the TACC-2012 congress, but also to computer experts interested in computer technology and large applications. A number of excursions are planned to the Lake Maggiore, Lake of Como, famous art sites in Milano, and to the XIV century Certosa of Pavia. Additional information is available in www.tacc2012 .org

Inhalt
Evolution of computational chemistry, the "launch pad" to scientific computational models: The early days from a personal account, the present status from the TACC-2012 congress, and eventual future applications from the global simulation approach.- The next decade of computing.- The 'big picture' of relativistic molecular quantum mechanics.- AGP: Search for the consistent RPA reference state.- Recent advances in spin-free state-specific and state-universal multi-reference coupled cluster formalisms: A unitary group adapted approach.- Explicitly correlated projector Monte Carlo method based on Slater determinants (PMC-SD-F12 method).- SAC-CI methodology applied to molecular spectroscopy and photo-biology.- Quantum chemistry, band structures and polymers.- Beyond NICS.- Semiclassical instanton theory of nonadiabatic reaction rate constant. I. Formulation.- QM/MM studies of gas-liquid collisional energy transfer.- Design of modified proteins using knowledge-based approaches.- On the fundamental processes in molecular electrical doping of organic semiconductors.- Computational approaches to target fishing and ligand profiling.- Accelerated molecular dynamics: Theory, implementation and applications.- Sampling and statistics in biomolecular simulations.- Narrowing the gap in understanding protein structure and function through computer simulations.- Minimalist models for biopolymers: Open problems, latest advances and perspectives.- Minimalist models for biopolymers: Open problems, latest advances and perspectives.- Exploring folding pathways of single proteins using mechanical manipulation.- Molecular dynamics techniques in the studies of the bacterial ribosome.- Molecular dynamics simulation of water in the low temperature region.- Structure of crown ethers.- Controlling drug efficiency by encapsulation into carbon nanotubes: A theoretical study of the antitumor Cisplatin and the anti-HIV TIBO molecules.