Table of Contents

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.