Integrated Calendar

Abstract:
The focus of this lecture is on how computational chemistry helps the understanding and design of organometallic reactions. Later exemplification of the underlying concept will be used to create new frameworks by Csp2-Csp2 coupling catalyzed by palladium and iron complexes. A particular attention will be devoted to the relationship between oxidation states and mechanistic possibilities. It will be shown that unusual oxidation state are perhaps more usable than usually thought.

I will describe the use of AdS/CFT methods to the study of the evolution of strongly coupled boost-invariant plasma starting from generic initial conditions at tau=0, through a phase of far-from equilibrium expansion and into the hydrodynamic regime.
I will describe the numerical relativity formulation as well as some surprising regularities in the observed characteristics of thermalization understood here as the transition to hydrodynamics.

I will present a family of one-dimensional bosonic liquids analogous to non-Abelian fractional quantum Hall states. A new quantum number will be introduced to characterize these liquids, the chiral momentum, which differs from the usual angular or linear momentum in one dimension. As their two-dimensional counterparts, these liquids minimize a $k$-body hard-core interaction with the minimum total chiral momentum. They exhibit global order, with a hidden organization of the particles in $k$ identical copies of a one-dimensional Laughlin state. For $k=2$ the liquid is described by a Pfaffian wave function. By imposing conservation of the total chiral momentum, I will derive exact parent Hamiltonians for these one-dimensional liquids, involving long-range tunneling and interaction processes. Finally, I will show that this family of non-Abelian liquids is in correspondence with a family of one-dimensional spin-$frac{k}{2}$ liquids which exhibit an internal hidden organization in $k$ identical copies of a Resonating Valence Bond state.

We have developed computational fragment mapping to identify “hot spot” regions on macromolecular surfaces. The method finds energetically favorable sites for fragment sized probe molecules, and is analogous to X-ray and NMR techniques for observing weakly specific interactions of small organic compounds with a macromolecule in order to establish important functional sites. Results are presented for a large number of classical and protein-protein interaction targets. Additionally we demonstrate application of mapping approach , to nucleic acids. Recently, it has been realized that , due to the activity of histone demethylation enzymes within the cell nucleus, formaldehyde is produced endogenously, in direct vicinity of genomic DNA. We employ mapping approach to get mechanistic insight to DNA denaturation by formaldehyde, which is currently is largely unclear.

Systems with strongly correlated electrons have garnered much scientific attention for a long while. This is because the theoretical understanding of such phenomena has remained elusive due to the complexity associated with the collectiveness.1 As opposed to the theoretical difficulties, the collectiveness assists the experimental studies of such phenomena, e.g. thanks to the relation between macroscopic and atomic behavior. The strong electron correlation in ferroic systems gives rise to unique collective effects. For instance, in ferroelectrics, in addition to the collective response to electric field that results in reversible spontaneous polarization, the electrical and mechanical properties are also strongly coupled.2
Being a collective phenomenon, the origin of ferroelectricity is hidden at the nanoscale, where the border between one and a few domains is. Hence, a multiscale understanding of ferroelectricity that includes the nanometer regime is of great fundamental significance. We have developed a novel method for imaging domain statics and dynamics with an improvement in resolution of one order of magnitude with respect to conventional methods (~1 nm), while maintaining the capabilities of multiscale imaging [Figure 1].3 This assisted us to expose several fascinating domain types, each of which is attributed to different mechanism of collective response to external excitations with a specific typical length scale.4 Therefore, these findings demonstrate that size effects in ferroic systems is an excellent example for demonstrating that strongly correlated electron systems are much smarter than one would presumably consider them to be. It can be noted also that since it is often said about ferroelectrics that "the material is the machine",5 our findings may pave the way also to novel technological concepts.

The discovery of Quasicrystals — materials which are neither ordered nor disordered — changed the definition of crystals. Recently, the unrelated discovery of Topological Insulators defined a new type of materials classified by their topology. Here we show a
connection between quasicrystals and topological matter, namely that quasicrystals exhibit non-trivial topological phases attributed to dimensions higher than their own. Specifically, we show theoretically and experimentally using photonic lattices, that one-dimensional quasicrystals exhibit topologically-protected boundary states equivalent to the edge states of a two-dimensional topological system. We harness this property to adiabatically pump light across the quasicrystal, and generalize our results to higher dimensional systems. Hence, quasicrystals offer a new platform for the study of topological phases while their topology may better explain their surface properties.